./iterations/neb0_image04_iter6_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.17 00:26:34
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.660 0.662 0.002- 3 2.77 10 2.77 11 2.77 7 2.77 2 2.77 5 2.77 17 2.78 19 2.78
18 2.78
2 0.410 0.912 0.002- 15 2.77 11 2.77 8 2.77 4 2.77 1 2.77 3 2.77 23 2.78 21 2.78
19 2.78
3 0.410 0.662 0.002- 1 2.77 7 2.77 14 2.77 12 2.77 2 2.77 4 2.77 19 2.78 25 2.78
26 2.78
4 0.160 0.912 0.002- 8 2.77 2 2.77 6 2.77 9 2.77 3 2.77 12 2.77 23 2.78 32 2.78
26 2.78
5 0.910 0.412 0.002- 7 2.77 6 2.77 8 2.77 16 2.77 1 2.77 10 2.77 18 2.78 24 2.78
20 2.78
6 0.910 0.162 0.002- 5 2.77 8 2.77 7 2.77 9 2.77 13 2.77 4 2.77 29 2.78 24 2.78
32 2.78
7 0.660 0.412 0.002- 5 2.77 6 2.77 1 2.77 3 2.77 14 2.77 13 2.77 18 2.78 29 2.78
25 2.78
8 0.160 0.162 0.002- 4 2.77 6 2.77 2 2.77 5 2.77 16 2.77 15 2.77 23 2.78 24 2.78
22 2.78
9 0.910 0.912 0.002- 13 2.77 6 2.77 4 2.77 12 2.77 11 2.77 10 2.77 30 2.78 32 2.78
28 2.78
10 0.910 0.662 0.002- 1 2.77 11 2.77 12 2.77 5 2.77 16 2.77 9 2.77 17 2.78 20 2.78
28 2.78
11 0.660 0.912 0.002- 2 2.77 15 2.77 1 2.77 10 2.77 13 2.77 9 2.77 30 2.78 21 2.78
17 2.78
12 0.160 0.662 0.002- 3 2.77 10 2.77 9 2.77 14 2.77 16 2.77 4 2.77 26 2.78 28 2.78
27 2.78
13 0.660 0.162 0.002- 9 2.77 6 2.77 14 2.77 11 2.77 7 2.77 15 2.77 29 2.78 30 2.78
31 2.78
14 0.410 0.412 0.002- 13 2.77 3 2.77 7 2.77 15 2.77 12 2.77 16 2.77 31 2.78 25 2.78
27 2.78
15 0.410 0.162 0.002- 2 2.77 11 2.77 16 2.77 14 2.77 8 2.77 13 2.77 31 2.78 22 2.78
21 2.78
16 0.160 0.412 0.002- 15 2.77 8 2.77 5 2.77 10 2.77 12 2.77 14 2.77 20 2.78 22 2.78
27 2.78
17 0.743 0.745 0.080- 40 2.76 38 2.76 36 2.77 30 2.77 19 2.77 18 2.77 21 2.77 20 2.77
28 2.77 10 2.78 1 2.78 11 2.78
18 0.743 0.495 0.080- 36 2.76 41 2.76 44 2.77 29 2.77 17 2.77 24 2.77 19 2.77 25 2.77
20 2.77 5 2.78 7 2.78 1 2.78
19 0.493 0.745 0.080- 38 2.76 45 2.76 21 2.77 41 2.77 23 2.77 17 2.77 25 2.77 18 2.77
26 2.77 3 2.78 1 2.78 2 2.78
20 0.993 0.495 0.080- 36 2.76 28 2.77 27 2.77 35 2.77 22 2.77 24 2.77 17 2.77 18 2.77
16 2.78 34 2.78 10 2.78 5 2.78
21 0.493 0.995 0.080- 39 2.76 37 2.76 38 2.77 19 2.77 23 2.77 17 2.77 31 2.77 30 2.77
22 2.77 11 2.78 2 2.78 15 2.78
22 0.243 0.245 0.080- 35 2.77 39 2.77 31 2.77 20 2.77 24 2.77 27 2.77 21 2.77 23 2.77
33 2.78 16 2.78 15 2.78 8 2.78
23 0.243 0.995 0.080- 39 2.76 46 2.76 45 2.77 19 2.77 21 2.77 24 2.77 32 2.77 22 2.77
26 2.77 4 2.78 2 2.78 8 2.78
24 0.993 0.245 0.080- 44 2.76 46 2.77 35 2.77 22 2.77 18 2.77 23 2.77 20 2.77 29 2.77
32 2.77 5 2.78 8 2.78 6 2.78
25 0.493 0.495 0.080- 41 2.76 42 2.77 26 2.77 27 2.77 31 2.77 19 2.77 29 2.77 18 2.77
14 2.78 3 2.78 7 2.78 43 2.78
26 0.243 0.745 0.080- 45 2.76 47 2.77 27 2.77 25 2.77 28 2.77 32 2.77 19 2.77 23 2.77
12 2.78 3 2.78 4 2.78 43 2.78
27 0.243 0.495 0.080- 28 2.77 20 2.77 26 2.77 25 2.77 22 2.77 31 2.77 34 2.77 43 2.77
33 2.78 16 2.78 12 2.78 14 2.78
28 0.993 0.745 0.080- 40 2.76 47 2.77 27 2.77 20 2.77 26 2.77 32 2.77 17 2.77 30 2.77
12 2.78 10 2.78 9 2.78 34 2.78
29 0.743 0.245 0.080- 44 2.76 42 2.76 48 2.77 18 2.77 30 2.77 31 2.77 25 2.77 24 2.77
32 2.77 13 2.78 7 2.78 6 2.78
30 0.743 0.995 0.080- 37 2.76 48 2.76 40 2.77 17 2.77 32 2.77 21 2.77 29 2.77 31 2.77
28 2.77 9 2.78 11 2.78 13 2.78
31 0.493 0.245 0.080- 42 2.76 37 2.77 22 2.77 27 2.77 25 2.77 21 2.77 29 2.77 30 2.77
33 2.77 15 2.78 14 2.78 13 2.78
32 0.993 0.995 0.080- 46 2.76 48 2.76 26 2.77 28 2.77 30 2.77 23 2.77 29 2.77 24 2.77
9 2.78 4 2.78 6 2.78 47 2.78
33 0.327 0.328 0.158- 34 2.77 43 2.77 42 2.77 35 2.77 37 2.77 31 2.77 22 2.78 39 2.78
27 2.78 51 2.80 49 2.80 50 2.80
34 0.077 0.578 0.158- 43 2.76 47 2.76 33 2.77 35 2.77 27 2.77 40 2.78 20 2.78 36 2.78
28 2.78 55 2.79 53 2.80 51 2.81
35 0.077 0.328 0.158- 22 2.77 24 2.77 36 2.77 20 2.77 34 2.77 33 2.77 39 2.77 44 2.78
46 2.78 51 2.79 58 2.80 57 2.81
36 0.827 0.578 0.158- 18 2.76 20 2.76 17 2.77 35 2.77 44 2.77 41 2.77 38 2.77 40 2.78
34 2.78 55 2.79 64 2.81 58 2.81
37 0.577 0.078 0.158- 30 2.76 21 2.76 31 2.77 40 2.77 48 2.77 42 2.77 33 2.77 39 2.78
38 2.78 50 2.80 52 2.81 56 2.81
38 0.577 0.828 0.158- 19 2.76 17 2.76 21 2.77 40 2.77 45 2.77 36 2.77 39 2.77 41 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.327 0.078 0.158- 23 2.76 21 2.76 22 2.77 45 2.77 35 2.77 38 2.77 46 2.77 37 2.78
33 2.78 50 2.80 57 2.80 61 2.81
40 0.827 0.828 0.158- 17 2.76 28 2.76 30 2.77 37 2.77 38 2.77 47 2.77 48 2.77 34 2.78
36 2.78 55 2.80 54 2.80 56 2.81
41 0.577 0.578 0.158- 25 2.76 18 2.76 42 2.77 36 2.77 44 2.77 19 2.77 38 2.77 43 2.77
45 2.77 62 2.80 64 2.81 60 2.82
42 0.577 0.328 0.158- 31 2.76 29 2.76 41 2.77 25 2.77 33 2.77 44 2.77 37 2.77 48 2.77
43 2.77 49 2.80 60 2.82 52 2.82
43 0.326 0.578 0.158- 47 2.76 34 2.76 33 2.77 45 2.77 42 2.77 41 2.77 27 2.77 25 2.78
26 2.78 62 2.81 53 2.81 49 2.81
44 0.827 0.328 0.158- 29 2.76 24 2.76 48 2.77 46 2.77 18 2.77 36 2.77 42 2.77 41 2.77
35 2.78 58 2.80 59 2.81 60 2.81
45 0.327 0.828 0.158- 26 2.76 19 2.76 23 2.77 43 2.77 47 2.77 39 2.77 38 2.77 46 2.77
41 2.77 63 2.80 61 2.80 62 2.81
46 0.076 0.078 0.158- 32 2.76 23 2.76 24 2.77 48 2.77 44 2.77 45 2.77 39 2.77 35 2.78
47 2.78 57 2.80 59 2.81 63 2.81
47 0.077 0.827 0.158- 43 2.76 34 2.76 28 2.77 26 2.77 45 2.77 40 2.77 46 2.78 48 2.78
32 2.78 54 2.80 63 2.80 53 2.81
48 0.827 0.078 0.158- 32 2.76 30 2.76 29 2.77 44 2.77 46 2.77 37 2.77 42 2.77 40 2.77
47 2.78 54 2.80 59 2.81 52 2.81
49 0.413 0.409 0.237- 52 2.76 60 2.76 50 2.78 62 2.79 42 2.80 33 2.80 51 2.80 53 2.80
43 2.81
50 0.411 0.159 0.237- 56 2.76 61 2.76 52 2.77 57 2.78 51 2.78 49 2.78 39 2.80 37 2.80
33 2.80
51 0.160 0.409 0.237- 57 2.76 58 2.77 50 2.78 35 2.79 55 2.80 33 2.80 53 2.80 49 2.80
34 2.81
52 0.661 0.160 0.237- 54 2.75 49 2.76 56 2.77 59 2.77 50 2.77 60 2.78 37 2.81 48 2.81
42 2.82
53 0.159 0.662 0.238- 68 2.53 63 2.77 54 2.78 55 2.79 62 2.80 51 2.80 34 2.80 49 2.80
47 2.81 43 2.81
54 0.909 0.912 0.237- 52 2.75 59 2.76 56 2.77 53 2.78 55 2.78 63 2.79 40 2.80 47 2.80
48 2.80
55 0.908 0.661 0.237- 64 2.75 56 2.76 58 2.77 54 2.78 36 2.79 53 2.79 34 2.79 40 2.80
51 2.80
56 0.660 0.910 0.237- 50 2.76 55 2.76 61 2.77 54 2.77 52 2.77 64 2.77 38 2.80 40 2.81
37 2.81
57 0.160 0.159 0.237- 63 2.75 51 2.76 59 2.77 61 2.77 50 2.78 58 2.78 46 2.80 39 2.80
35 2.81
58 0.910 0.410 0.237- 60 2.76 59 2.77 51 2.77 64 2.77 55 2.77 57 2.78 44 2.80 35 2.80
36 2.81
59 0.911 0.160 0.237- 54 2.76 58 2.77 57 2.77 60 2.77 63 2.77 52 2.77 48 2.81 46 2.81
44 2.81
60 0.661 0.410 0.238- 65 2.69 58 2.76 49 2.76 59 2.77 64 2.77 62 2.77 52 2.78 44 2.81
42 2.82 41 2.82
61 0.411 0.910 0.237- 62 2.76 50 2.76 63 2.76 56 2.77 64 2.77 57 2.77 38 2.80 45 2.80
39 2.81
62 0.412 0.661 0.237- 66 2.33 64 2.75 61 2.76 60 2.77 63 2.78 49 2.79 53 2.80 41 2.80
43 2.81 45 2.81
63 0.161 0.911 0.237- 57 2.75 61 2.76 59 2.77 53 2.77 62 2.78 54 2.79 45 2.80 47 2.80
46 2.81
64 0.660 0.660 0.237- 55 2.75 62 2.75 61 2.77 58 2.77 60 2.77 56 2.77 41 2.81 36 2.81
38 2.81
65 0.593 0.340 0.318- 71 1.48 66 2.25 60 2.69
66 0.448 0.571 0.312- 69 0.88 65 2.25 62 2.33
67 0.250 0.514 0.325- 70 1.00 72 1.44 68 1.48
68 0.133 0.659 0.324- 70 0.99 67 1.48 53 2.53
69 0.446 0.553 0.341- 66 0.88
70 0.151 0.567 0.314- 68 0.99 67 1.00
71 0.618 0.368 0.366- 65 1.48
72 0.324 0.484 0.368- 67 1.44
73 0.475 0.452 0.384-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
position of ions in fractional coordinates (direct lattice)
0.659735580 0.661995760 0.002015030
0.409733600 0.912004880 0.002009110
0.409751850 0.661984890 0.002025360
0.159740390 0.912011120 0.002019620
0.909732590 0.411979140 0.002018140
0.909739160 0.161994150 0.002011130
0.659754150 0.411988770 0.002011560
0.159731220 0.161981490 0.002006040
0.909730500 0.912008250 0.002024420
0.909726160 0.661993300 0.002021270
0.659722900 0.911993970 0.002021290
0.159737670 0.661991780 0.002014680
0.659752660 0.161983360 0.002012420
0.409756240 0.411982460 0.002026410
0.409740640 0.161984440 0.002021370
0.159737060 0.411977920 0.002021680
0.743080680 0.745299710 0.080131610
0.743078900 0.495299670 0.080132030
0.493062440 0.745337090 0.080136210
0.993138390 0.495326240 0.080151010
0.493068260 0.995293710 0.080136920
0.243082450 0.245336770 0.080142970
0.243095770 0.995303060 0.080118690
0.993117500 0.245332040 0.080134850
0.492998370 0.495347910 0.080157790
0.243059960 0.745247410 0.080156680
0.243032240 0.495342580 0.080187270
0.993156350 0.745208670 0.080162240
0.743063530 0.245320020 0.080127590
0.743085320 0.995287980 0.080134630
0.493014220 0.245330880 0.080147470
0.993136500 0.995186030 0.080154960
0.326745890 0.328221550 0.158215840
0.077075910 0.577944870 0.158301320
0.076863960 0.328128340 0.157884790
0.826700990 0.577604790 0.157649270
0.576848240 0.078124840 0.157718070
0.576691440 0.827776280 0.157748260
0.326599820 0.077898850 0.157695780
0.826547600 0.828089850 0.157672760
0.576764240 0.577598040 0.157762790
0.576604090 0.328221340 0.157772140
0.326321760 0.578136730 0.158328610
0.826758380 0.327691220 0.157748700
0.326601800 0.827915240 0.157724440
0.076369830 0.078011780 0.157619490
0.076926210 0.827371970 0.158096900
0.826670170 0.078257620 0.157669430
0.412740320 0.409015210 0.237316330
0.411146510 0.158932810 0.236898010
0.160141360 0.408739380 0.237263880
0.660782180 0.159896400 0.237254070
0.159415050 0.661664120 0.237658330
0.908837590 0.911847780 0.236811450
0.907949390 0.661204250 0.236596750
0.659926710 0.910489960 0.237041970
0.160468890 0.159487660 0.236910950
0.909711040 0.410161180 0.236963960
0.910537400 0.160322680 0.237150140
0.661195570 0.410089230 0.237571140
0.410574380 0.910101430 0.237068080
0.411937780 0.660878440 0.237274740
0.160748860 0.911265490 0.236957790
0.660298600 0.660362390 0.237159930
0.592610750 0.340314930 0.317934320
0.448423460 0.571274740 0.311893950
0.250077180 0.513532830 0.324708680
0.133212400 0.659386150 0.324265960
0.445718300 0.552894010 0.341054280
0.151434680 0.566901380 0.313897130
0.617684550 0.367547860 0.365818640
0.323646530 0.483960780 0.367785090
0.474761060 0.452399600 0.384324790
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420549 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716667 0.034716667 0.034420549
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.65973558 0.66199576 0.00201503
0.40973360 0.91200488 0.00200911
0.40975185 0.66198489 0.00202536
0.15974039 0.91201112 0.00201962
0.90973259 0.41197914 0.00201814
0.90973916 0.16199415 0.00201113
0.65975415 0.41198877 0.00201156
0.15973122 0.16198149 0.00200604
0.90973050 0.91200825 0.00202442
0.90972616 0.66199330 0.00202127
0.65972290 0.91199397 0.00202129
0.15973767 0.66199178 0.00201468
0.65975266 0.16198336 0.00201242
0.40975624 0.41198246 0.00202641
0.40974064 0.16198444 0.00202137
0.15973706 0.41197792 0.00202168
0.74308068 0.74529971 0.08013161
0.74307890 0.49529967 0.08013203
0.49306244 0.74533709 0.08013621
0.99313839 0.49532624 0.08015101
0.49306826 0.99529371 0.08013692
0.24308245 0.24533677 0.08014297
0.24309577 0.99530306 0.08011869
0.99311750 0.24533204 0.08013485
0.49299837 0.49534791 0.08015779
0.24305996 0.74524741 0.08015668
0.24303224 0.49534258 0.08018727
0.99315635 0.74520867 0.08016224
0.74306353 0.24532002 0.08012759
0.74308532 0.99528798 0.08013463
0.49301422 0.24533088 0.08014747
0.99313650 0.99518603 0.08015496
0.32674589 0.32822155 0.15821584
0.07707591 0.57794487 0.15830132
0.07686396 0.32812834 0.15788479
0.82670099 0.57760479 0.15764927
0.57684824 0.07812484 0.15771807
0.57669144 0.82777628 0.15774826
0.32659982 0.07789885 0.15769578
0.82654760 0.82808985 0.15767276
0.57676424 0.57759804 0.15776279
0.57660409 0.32822134 0.15777214
0.32632176 0.57813673 0.15832861
0.82675838 0.32769122 0.15774870
0.32660180 0.82791524 0.15772444
0.07636983 0.07801178 0.15761949
0.07692621 0.82737197 0.15809690
0.82667017 0.07825762 0.15766943
0.41274032 0.40901521 0.23731633
0.41114651 0.15893281 0.23689801
0.16014136 0.40873938 0.23726388
0.66078218 0.15989640 0.23725407
0.15941505 0.66166412 0.23765833
0.90883759 0.91184778 0.23681145
0.90794939 0.66120425 0.23659675
0.65992671 0.91048996 0.23704197
0.16046889 0.15948766 0.23691095
0.90971104 0.41016118 0.23696396
0.91053740 0.16032268 0.23715014
0.66119557 0.41008923 0.23757114
0.41057438 0.91010143 0.23706808
0.41193778 0.66087844 0.23727474
0.16074886 0.91126549 0.23695779
0.66029860 0.66036239 0.23715993
0.59261075 0.34031493 0.31793432
0.44842346 0.57127474 0.31189395
0.25007718 0.51353283 0.32470868
0.13321240 0.65938615 0.32426596
0.44571830 0.55289401 0.34105428
0.15143468 0.56690138 0.31389713
0.61768455 0.36754786 0.36581864
0.32364653 0.48396078 0.36778509
0.47476106 0.45239960 0.38432479
position of ions in cartesian coordinates (Angst):
10.98416126 6.35617625 0.05854148
9.59832741 8.75664786 0.05836949
8.21255670 6.35607188 0.05884159
6.82671260 8.75670777 0.05867483
12.36989842 3.95563262 0.05863184
10.98419224 1.55539269 0.05842818
9.59846616 3.95572509 0.05844067
2.66885998 1.55527114 0.05828030
15.14176109 8.75668022 0.05881429
13.75576787 6.35615263 0.05872277
12.36987299 8.75654311 0.05872335
5.44071300 6.35613803 0.05853131
8.21255741 1.55528909 0.05846566
6.82672967 3.95566450 0.05887210
5.44070545 1.55529946 0.05872568
4.05476717 3.95562091 0.05873468
12.36999113 7.15602214 2.32801659
10.98410894 4.75563771 2.32802879
9.59827144 7.15638104 2.32815023
13.75664047 4.75589282 2.32858021
10.98395773 9.55634858 2.32817086
4.05504236 2.35560988 2.32834663
8.21258988 9.55643835 2.32764123
12.37057879 2.35556446 2.32811072
8.21175885 4.75610088 2.32877718
6.82602213 7.15551998 2.32874494
5.44038013 4.75604971 2.32963365
15.14205009 7.15514801 2.32890647
9.59818911 2.35544905 2.32789980
13.75583979 9.55629356 2.32810433
6.82597794 2.35555332 2.32847736
16.52756674 9.55531468 2.32869497
5.44207800 3.15143109 4.59655186
4.05834069 5.54915859 4.59903526
2.67114564 3.15053613 4.58693405
12.36747282 5.54589329 4.58009163
6.82853908 0.75011848 4.58209044
10.98245514 7.94792391 4.58296753
4.05280743 0.74794863 4.58144286
13.75432334 7.95093466 4.58077407
9.59641196 5.54582848 4.58338966
8.21222939 3.15142907 4.58366130
6.82276775 5.55100074 4.59982810
10.98272598 3.14633911 4.58298031
8.21050694 7.94925814 4.58227550
1.27915889 0.74903293 4.57922645
5.43936737 7.94404191 4.59309636
9.59902558 0.75139337 4.58067733
6.84336506 3.92717434 6.89461192
5.43937564 1.52599913 6.88245872
4.04129692 3.92452595 6.89308812
8.21240264 1.53525107 6.89280312
5.43531978 6.35299199 6.90454785
15.13097193 8.75513946 6.87994394
13.73169494 6.34857654 6.87370639
12.36379521 8.74210230 6.88664110
2.66321403 1.53132654 6.88283466
12.35958173 3.93817741 6.88437473
10.98377653 1.53934401 6.88978370
9.60391703 3.93748658 6.90201477
9.59709738 8.73837182 6.88739966
8.23065834 6.34544826 6.89340363
6.83376005 8.74954858 6.88419547
10.98134890 6.34049339 6.89006813
8.45673381 3.26754612 9.23675903
8.13845784 5.48511509 9.06127171
5.61932339 4.93070405 9.43357053
5.13218584 6.33111998 9.42070845
8.00657337 5.30863185 9.90844964
4.82152982 5.44312412 9.11946892
8.88568885 3.52902408 10.62791405
6.27104818 4.64676694 10.68504416
7.77148188 4.34373113 11.16556235
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4590 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4241081E+04 (-0.2539333E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 233,
dipolmoment 0.000000 0.000000 -0.000355 electrons x Angstroem
Tr[quadrupol] -14349.546154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010878 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66321582
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406625.26487845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.06248264
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00067573
eigenvalues EBANDS = 2478.35056210
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4241.08134015 eV
energy without entropy = 4241.08066442 energy(sigma->0) = 4241.08111491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11048
total energy-change (2. order) :-0.4339426E+04 (-0.3937243E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 233,
dipolmoment 0.000000 0.000000 -0.000355 electrons x Angstroem
Tr[quadrupol] -14349.546154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010878 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66321582
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406625.26487845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.06248264
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00132022
eigenvalues EBANDS = -1861.07579015
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.34436760 eV
energy without entropy = -98.34568783 energy(sigma->0) = -98.34480768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) :-0.3246456E+03 (-0.3035784E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 233,
dipolmoment 0.000000 0.000000 -0.000355 electrons x Angstroem
Tr[quadrupol] -14349.546154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010878 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66321582
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406625.26487845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.06248264
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00814469
eigenvalues EBANDS = -2185.72820294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.98995594 eV
energy without entropy = -422.99810062 energy(sigma->0) = -422.99267083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10880
total energy-change (2. order) :-0.8688618E+01 (-0.8564325E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 233,
dipolmoment 0.000000 0.000000 -0.000355 electrons x Angstroem
Tr[quadrupol] -14349.546154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010878 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66321582
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406625.26487845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.06248264
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00894958
eigenvalues EBANDS = -2194.41762613
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.67857423 eV
energy without entropy = -431.68752381 energy(sigma->0) = -431.68155742
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11056
total energy-change (2. order) :-0.3029096E+00 (-0.3020536E+00)
number of electron 674.0000011 magnetization 69.8780050
augmentation part 188.3281192 magnetization 53.5724135
DIPCOR: dipole corrections for dipol
direction 3 min pos 233,
dipolmoment 0.000000 0.000000 -0.000355 electrons x Angstroem
Tr[quadrupol] -14349.546154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010878 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10039E+02 rms(broyden)= 0.10038E+02
rms(prec ) = 0.10119E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66321582
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406625.26487845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.06248264
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00943863
eigenvalues EBANDS = -2194.72102477
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.98148382 eV
energy without entropy = -431.99092245 energy(sigma->0) = -431.98463003
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9694
total energy-change (2. order) : 0.3695263E+02 (-0.1057638E+02)
number of electron 674.0000012 magnetization 67.9461102
augmentation part 200.5104410 magnetization 51.5507601
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 1.211084 electrons x Angstroem
Tr[quadrupol] -14336.311354
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.042910 eV
added-field ion interaction 6.204414 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82186E+01 rms(broyden)= 0.82174E+01
rms(prec ) = 0.92748E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7330
0.7330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.81384176
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -405780.03706981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.69393991
PAW double counting = 52106.12943824 -50398.47597800
entropy T*S EENTRO = 0.00475481
eigenvalues EBANDS = -2923.57513989
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.02885437 eV
energy without entropy = -395.03360918 energy(sigma->0) = -395.03043931
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11721
total energy-change (2. order) :-0.5355193E+03 (-0.5341187E+02)
number of electron 674.0000010 magnetization 66.6746813
augmentation part 180.1105599 magnetization 52.2186205
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -7.844486 electrons x Angstroem
Tr[quadrupol] -14346.893597
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.800270 eV
added-field ion interaction -297.643552 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17143E+02 rms(broyden)= 0.17143E+02
rms(prec ) = 0.23080E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4533
0.8278 0.0788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1054.20851628
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406581.82019366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.43035377
PAW double counting = 54877.83717636 -53191.30145971
entropy T*S EENTRO = 0.00129022
eigenvalues EBANDS = -2320.32123882
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -930.54819695 eV
energy without entropy = -930.54948717 energy(sigma->0) = -930.54862702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10003
total energy-change (2. order) : 0.4299183E+03 (-0.8308104E+01)
number of electron 674.0000011 magnetization 63.2911180
augmentation part 193.0013916 magnetization 50.8208202
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -1.104438 electrons x Angstroem
Tr[quadrupol] -14354.358907
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.035685 eV
added-field ion interaction -32.020000 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97726E+01 rms(broyden)= 0.97724E+01
rms(prec ) = 0.11092E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5496
1.2246 0.2635 0.1609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.59665268
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406532.79582878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.60776605
PAW double counting = 56552.33874939 -54885.91050455
entropy T*S EENTRO = -0.00352635
eigenvalues EBANDS = -2185.88055323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -500.62988618 eV
energy without entropy = -500.62635983 energy(sigma->0) = -500.62871073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10368
total energy-change (2. order) :-0.7514053E+02 (-0.8208870E+01)
number of electron 674.0000011 magnetization 60.0156912
augmentation part 195.3893828 magnetization 44.6584433
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -3.891498 electrons x Angstroem
Tr[quadrupol] -14335.603353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.443039 eV
added-field ion interaction -136.044392 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11272E+02 rms(broyden)= 0.11271E+02
rms(prec ) = 0.15673E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7232
1.9304 0.5550 0.3011 0.1064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1217.16490701
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -405914.87507255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.40501054
PAW double counting = 60282.41031031 -58651.32657988
entropy T*S EENTRO = -0.00825539
eigenvalues EBANDS = -2745.95809528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -575.77041663 eV
energy without entropy = -575.76216124 energy(sigma->0) = -575.76766483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10526
total energy-change (2. order) : 0.1702636E+03 (-0.5390623E+01)
number of electron 674.0000011 magnetization 58.6422219
augmentation part 197.9697691 magnetization 45.6702688
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -4.368754 electrons x Angstroem
Tr[quadrupol] -14381.475259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.558372 eV
added-field ion interaction -191.833280 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53461E+01 rms(broyden)= 0.53459E+01
rms(prec ) = 0.75253E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6690
1.8243 0.5713 0.5713 0.2690 0.1091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1161.26068568
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406863.02164230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.81367784
PAW double counting = 63242.69447421 -61623.61883581
entropy T*S EENTRO = -0.00615514
eigenvalues EBANDS = -1566.04633402
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.50677094 eV
energy without entropy = -405.50061580 energy(sigma->0) = -405.50471922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10437
total energy-change (2. order) : 0.3864830E+02 (-0.2484653E+01)
number of electron 674.0000012 magnetization 57.3943205
augmentation part 199.7048246 magnetization 39.5626929
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -3.477132 electrons x Angstroem
Tr[quadrupol] -14386.694177
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.353713 eV
added-field ion interaction -163.056390 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31292E+01 rms(broyden)= 0.31289E+01
rms(prec ) = 0.33630E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6507
1.9201 0.6286 0.6286 0.1090 0.3815 0.2365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1190.24223456
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406884.04987323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 382.42697505
PAW double counting = 62641.32278721 -61016.80861607
entropy T*S EENTRO = 0.01678273
eigenvalues EBANDS = -1544.42611964
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.85847079 eV
energy without entropy = -366.87525352 energy(sigma->0) = -366.86406504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10333
total energy-change (2. order) : 0.2124188E+01 (-0.9924182E+00)
number of electron 674.0000012 magnetization 56.2055015
augmentation part 201.3671203 magnetization 40.1954628
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -1.596360 electrons x Angstroem
Tr[quadrupol] -14375.828386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.074554 eV
added-field ion interaction -84.385512 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23309E+01 rms(broyden)= 0.23305E+01
rms(prec ) = 0.27275E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6438
2.0393 0.5809 0.5809 0.5290 0.1090 0.4012 0.2661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1269.19227188
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406595.13339502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.15970425
PAW double counting = 62754.51312583 -61135.96115971
entropy T*S EENTRO = -0.00269132
eigenvalues EBANDS = -1899.91949779
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.73428328 eV
energy without entropy = -364.73159195 energy(sigma->0) = -364.73338617
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10378
total energy-change (2. order) : 0.1230055E+01 (-0.4724991E+00)
number of electron 674.0000012 magnetization 55.2594431
augmentation part 201.2494905 magnetization 39.2699179
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -1.099982 electrons x Angstroem
Tr[quadrupol] -14371.183970
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.035398 eV
added-field ion interaction -51.582488 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17130E+01 rms(broyden)= 0.17129E+01
rms(prec ) = 0.18388E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6167
2.0487 0.6617 0.6617 0.4670 0.4670 0.1090 0.2741 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.03445202
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406505.67140517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.78377308
PAW double counting = 62892.68190632 -61276.12944853
entropy T*S EENTRO = -0.01482280
eigenvalues EBANDS = -2017.60604197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.50422844 eV
energy without entropy = -363.48940564 energy(sigma->0) = -363.49928751
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10316
total energy-change (2. order) :-0.1723282E+01 (-0.2040505E+00)
number of electron 674.0000012 magnetization 54.3133225
augmentation part 201.0740193 magnetization 38.2686803
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.774575 electrons x Angstroem
Tr[quadrupol] -14367.383956
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017552 eV
added-field ion interaction -36.322884 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14854E+01 rms(broyden)= 0.14854E+01
rms(prec ) = 0.15363E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5915
2.0184 0.7133 0.7133 0.4511 0.4511 0.1090 0.2707 0.2984 0.2984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.31190140
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406445.30754284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86002611
PAW double counting = 62811.40018986 -61194.63358110
entropy T*S EENTRO = -0.00843586
eigenvalues EBANDS = -2093.26742619
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.22751001 eV
energy without entropy = -365.21907415 energy(sigma->0) = -365.22469806
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10281
total energy-change (2. order) :-0.4142437E+01 (-0.1128036E+00)
number of electron 674.0000012 magnetization 52.1549827
augmentation part 200.9633426 magnetization 36.0137576
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.438510 electrons x Angstroem
Tr[quadrupol] -14363.968298
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005626 eV
added-field ion interaction -17.946757 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12852E+01 rms(broyden)= 0.12852E+01
rms(prec ) = 0.13812E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6557
1.9354 0.9907 0.9907 0.6063 0.6063 0.1090 0.4426 0.3987 0.2627 0.2147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.69995518
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406380.58156156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.76088853
PAW double counting = 62577.83259332 -60959.67601092
entropy T*S EENTRO = 0.00009373
eigenvalues EBANDS = -2178.82326345
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.36994656 eV
energy without entropy = -369.37004030 energy(sigma->0) = -369.36997781
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11342
total energy-change (2. order) :-0.7765972E+01 (-0.2307998E+00)
number of electron 674.0000012 magnetization 50.0755602
augmentation part 201.0395767 magnetization 34.1321500
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.157636 electrons x Angstroem
Tr[quadrupol] -14357.225212
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000727 eV
added-field ion interaction 10.684457 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13790E+01 rms(broyden)= 0.13771E+01
rms(prec ) = 0.15899E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6530
1.8456 1.0934 1.0934 0.7533 0.6134 0.6134 0.1090 0.3461 0.2805 0.2392
0.1961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.33606811
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406247.11867550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.28478785
PAW double counting = 62242.45220807 -60622.76096556
entropy T*S EENTRO = 0.00087181
eigenvalues EBANDS = -2344.74757187
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.13591850 eV
energy without entropy = -377.13679031 energy(sigma->0) = -377.13620910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10622
total energy-change (2. order) :-0.3831903E+01 (-0.1337618E+00)
number of electron 674.0000012 magnetization 48.3608842
augmentation part 200.8902102 magnetization 32.6489908
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.471870 electrons x Angstroem
Tr[quadrupol] -14353.330042
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006514 eV
added-field ion interaction 34.798837 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10275E+01 rms(broyden)= 0.10273E+01
rms(prec ) = 0.12192E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6707
1.9308 1.1634 1.1634 0.8424 0.6263 0.6263 0.4205 0.4205 0.1090 0.2640
0.2767 0.2055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.44466034
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406169.35955091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.48329688
PAW double counting = 62123.57513798 -60503.52199335
entropy T*S EENTRO = 0.00194986
eigenvalues EBANDS = -2448.00868049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.96782109 eV
energy without entropy = -380.96977095 energy(sigma->0) = -380.96847105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10569
total energy-change (2. order) :-0.2965096E+01 (-0.8991464E-01)
number of electron 674.0000012 magnetization 45.6836644
augmentation part 200.7647155 magnetization 30.3952705
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.537134 electrons x Angstroem
Tr[quadrupol] -14351.180398
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008441 eV
added-field ion interaction 41.214476 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85682E+00 rms(broyden)= 0.85677E+00
rms(prec ) = 0.93426E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6902
1.9267 1.0953 1.0953 1.1058 0.9240 0.6120 0.6120 0.1090 0.4209 0.3546
0.2633 0.2522 0.2015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.85837344
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406136.86010220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.92553511
PAW double counting = 62158.92312795 -60539.55860861
entropy T*S EENTRO = -0.00142275
eigenvalues EBANDS = -2486.63717850
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.93291695 eV
energy without entropy = -383.93149420 energy(sigma->0) = -383.93244270
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11462
total energy-change (2. order) :-0.4477574E+01 (-0.1358807E+00)
number of electron 674.0000012 magnetization 44.8621990
augmentation part 200.4276001 magnetization 30.8110276
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.560816 electrons x Angstroem
Tr[quadrupol] -14348.294658
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009201 eV
added-field ion interaction 41.358346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93237E+00 rms(broyden)= 0.92965E+00
rms(prec ) = 0.98788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6700
1.8758 1.8758 0.8752 0.8752 0.6812 0.6812 0.4959 0.4959 0.1090 0.3515
0.3515 0.2627 0.2474 0.2021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.00148193
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406105.33816014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.25877286
PAW double counting = 62101.83279652 -60482.50952326
entropy T*S EENTRO = -0.00538088
eigenvalues EBANDS = -2519.06783697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.41049134 eV
energy without entropy = -388.40511045 energy(sigma->0) = -388.40869771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10545
total energy-change (2. order) :-0.6495268E+00 (-0.4193475E-01)
number of electron 674.0000012 magnetization 44.1893408
augmentation part 200.4283382 magnetization 30.4080396
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.729531 electrons x Angstroem
Tr[quadrupol] -14346.114635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015570 eV
added-field ion interaction 51.623799 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80385E+00 rms(broyden)= 0.80383E+00
rms(prec ) = 0.88606E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6637
1.9448 1.9448 0.8434 0.8434 0.7304 0.7304 0.4861 0.4861 0.4233 0.4233
0.1090 0.2614 0.2636 0.2636 0.2016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.26056684
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406063.97357358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.16901381
PAW double counting = 61999.90341630 -60380.12932021
entropy T*S EENTRO = -0.00629789
eigenvalues EBANDS = -2571.70118197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.06001809 eV
energy without entropy = -389.05372020 energy(sigma->0) = -389.05791880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10395
total energy-change (2. order) :-0.5345011E+00 (-0.2150238E-01)
number of electron 674.0000011 magnetization 43.2316887
augmentation part 200.5822736 magnetization 29.3710965
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.794368 electrons x Angstroem
Tr[quadrupol] -14345.212672
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018461 eV
added-field ion interaction 56.211852 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87229E+00 rms(broyden)= 0.87046E+00
rms(prec ) = 0.95365E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6586
2.0232 2.0232 0.9156 0.9156 0.7445 0.7445 0.5282 0.5282 0.4177 0.4177
0.1090 0.2614 0.2557 0.2557 0.1991 0.1991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.84572869
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406047.20519343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.08384904
PAW double counting = 61941.32951686 -60321.18442648
entropy T*S EENTRO = -0.00927374
eigenvalues EBANDS = -2593.87207870
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.59451916 eV
energy without entropy = -389.58524542 energy(sigma->0) = -389.59142791
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10878
total energy-change (2. order) :-0.7409274E+00 (-0.1738108E-01)
number of electron 674.0000012 magnetization 38.2319914
augmentation part 200.5033725 magnetization 24.7280744
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.792594 electrons x Angstroem
Tr[quadrupol] -14344.640882
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018379 eV
added-field ion interaction 48.991924 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75882E+00 rms(broyden)= 0.75881E+00
rms(prec ) = 0.83607E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7373
2.3760 2.3760 1.1175 1.1175 0.6118 0.6118 0.7489 0.6677 0.6677 0.4396
0.4396 0.1090 0.3143 0.2695 0.2523 0.2017 0.2139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.62588284
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406053.40587243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.60318032
PAW double counting = 61887.13020881 -60266.44493718
entropy T*S EENTRO = -0.01084124
eigenvalues EBANDS = -2581.25042623
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.33544651 eV
energy without entropy = -390.32460527 energy(sigma->0) = -390.33183277
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14174
total energy-change (2. order) :-0.5555385E+01 (-0.2241968E+00)
number of electron 674.0000012 magnetization 35.4975587
augmentation part 200.1948320 magnetization 24.0671219
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.607363 electrons x Angstroem
Tr[quadrupol] -14345.077836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010792 eV
added-field ion interaction 35.730230 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70040E+00 rms(broyden)= 0.69811E+00
rms(prec ) = 0.78638E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7534
2.5848 2.5848 1.2668 1.2668 0.7432 0.7432 0.6085 0.6085 0.6848 0.1090
0.3664 0.3664 0.3498 0.3498 0.2629 0.2557 0.2018 0.2090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.37177615
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406095.64814130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.69214048
PAW double counting = 61748.97665236 -60126.87758291
entropy T*S EENTRO = -0.01613643
eigenvalues EBANDS = -2528.80689890
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.89083195 eV
energy without entropy = -395.87469552 energy(sigma->0) = -395.88545314
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12699
total energy-change (2. order) :-0.2661146E+01 (-0.5893113E-01)
number of electron 674.0000012 magnetization 32.1104630
augmentation part 200.1056358 magnetization 21.6095698
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.593277 electrons x Angstroem
Tr[quadrupol] -14345.415589
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010297 eV
added-field ion interaction 33.131438 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59256E+00 rms(broyden)= 0.59244E+00
rms(prec ) = 0.62691E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7757
3.3219 2.3229 1.4035 1.4035 0.8092 0.8092 0.5775 0.5775 0.6434 0.4010
0.4010 0.4345 0.1090 0.3201 0.2877 0.2585 0.2533 0.2021 0.2025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.77347809
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406112.01287534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.69606056
PAW double counting = 61662.38710688 -60039.50300325
entropy T*S EENTRO = -0.01537053
eigenvalues EBANDS = -2511.29473306
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.55197806 eV
energy without entropy = -398.53660752 energy(sigma->0) = -398.54685455
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12682
total energy-change (2. order) :-0.2941829E+01 (-0.6791755E-01)
number of electron 674.0000012 magnetization 30.3580936
augmentation part 200.0158267 magnetization 21.0730511
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.533528 electrons x Angstroem
Tr[quadrupol] -14346.663310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008328 eV
added-field ion interaction 28.202922 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59227E+00 rms(broyden)= 0.59226E+00
rms(prec ) = 0.60379E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7983
3.8870 2.1321 1.4799 1.4799 0.8559 0.8559 0.5741 0.5741 0.6407 0.5091
0.5091 0.5003 0.1090 0.3521 0.3320 0.2686 0.2520 0.2520 0.2011 0.2011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.84693224
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406139.90693503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.50403993
PAW double counting = 61570.31003760 -59946.55721148
entropy T*S EENTRO = -0.01821007
eigenvalues EBANDS = -2480.08981922
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.49380743 eV
energy without entropy = -401.47559736 energy(sigma->0) = -401.48773740
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11265
total energy-change (2. order) :-0.8918108E+00 (-0.1585751E-01)
number of electron 674.0000012 magnetization 28.9884068
augmentation part 199.9982305 magnetization 20.4186423
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.499041 electrons x Angstroem
Tr[quadrupol] -14347.253672
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007286 eV
added-field ion interaction 24.890936 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57994E+00 rms(broyden)= 0.57993E+00
rms(prec ) = 0.59855E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7999
4.1597 2.0509 1.5462 1.5462 0.9178 0.9178 0.5708 0.5708 0.5969 0.5969
0.5927 0.4998 0.1090 0.3751 0.3115 0.2876 0.2592 0.2592 0.2297 0.2016
0.1990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.53598762
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406147.32333052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.85193914
PAW double counting = 61583.89478907 -59960.39643513
entropy T*S EENTRO = -0.02517482
eigenvalues EBANDS = -2469.34075215
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.38561818 eV
energy without entropy = -402.36044336 energy(sigma->0) = -402.37722658
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10935
total energy-change (2. order) :-0.7107654E+00 (-0.9361220E-02)
number of electron 674.0000012 magnetization 25.0443797
augmentation part 200.0132934 magnetization 17.1301968
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.468554 electrons x Angstroem
Tr[quadrupol] -14347.646684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006423 eV
added-field ion interaction 23.370315 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53779E+00 rms(broyden)= 0.53778E+00
rms(prec ) = 0.55012E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8174
4.4973 2.0289 1.6624 1.6624 1.0158 1.0158 0.7035 0.7035 0.5719 0.5719
0.5404 0.1090 0.3939 0.3939 0.3662 0.3662 0.2692 0.2692 0.2489 0.2024
0.1997 0.1903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.01623035
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406146.77199258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.22236952
PAW double counting = 61614.79173415 -59991.77190080
entropy T*S EENTRO = -0.03070726
eigenvalues EBANDS = -2467.96947554
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.09638356 eV
energy without entropy = -403.06567630 energy(sigma->0) = -403.08614780
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13081
total energy-change (2. order) :-0.2221117E+01 (-0.4754540E-01)
number of electron 674.0000012 magnetization 22.5483222
augmentation part 200.0209620 magnetization 16.6021678
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.335622 electrons x Angstroem
Tr[quadrupol] -14348.967545
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003295 eV
added-field ion interaction 14.737243 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54121E+00 rms(broyden)= 0.54119E+00
rms(prec ) = 0.54846E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7835
4.4688 2.0251 1.6523 1.6523 1.0048 1.0048 0.7017 0.7017 0.5720 0.5720
0.5539 0.1090 0.4038 0.4038 0.3610 0.3610 0.2710 0.2659 0.2496 0.2020
0.2003 0.1891 0.0954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.38628503
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406157.70116098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.32481357
PAW double counting = 61621.79847734 -59999.15477900
entropy T*S EENTRO = -0.03158125
eigenvalues EBANDS = -2448.35691423
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.31750093 eV
energy without entropy = -405.28591967 energy(sigma->0) = -405.30697384
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11770
total energy-change (2. order) :-0.1160459E+01 (-0.1717048E-01)
number of electron 674.0000012 magnetization 24.1566550
augmentation part 199.9829813 magnetization 19.4646707
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.234053 electrons x Angstroem
Tr[quadrupol] -14350.007329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001603 eV
added-field ion interaction 9.579021 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54745E+00 rms(broyden)= 0.54744E+00
rms(prec ) = 0.55228E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8291
4.4951 2.0067 1.6599 1.6599 1.4411 0.9963 0.9963 0.7716 0.7716 0.5751
0.5751 0.5835 0.4323 0.4323 0.1090 0.3864 0.3514 0.2950 0.2709 0.2522
0.2522 0.2013 0.2013 0.1810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.22975598
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406171.41152599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.36005638
PAW double counting = 61594.85252600 -59972.04273746
entropy T*S EENTRO = -0.02198887
eigenvalues EBANDS = -2429.86140496
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.47796032 eV
energy without entropy = -406.45597145 energy(sigma->0) = -406.47063070
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10534
total energy-change (2. order) : 0.5188944E+00 (-0.5301577E-02)
number of electron 674.0000012 magnetization 26.6537418
augmentation part 200.0122000 magnetization 21.0020955
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.280098 electrons x Angstroem
Tr[quadrupol] -14349.402371
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002295 eV
added-field ion interaction 11.463472 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53261E+00 rms(broyden)= 0.53261E+00
rms(prec ) = 0.54002E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8641
4.5759 2.5864 1.9935 1.6732 1.6732 1.0226 1.0226 0.8095 0.8095 0.5763
0.5763 0.5558 0.4417 0.4417 0.4595 0.1090 0.3437 0.3078 0.2804 0.2565
0.2565 0.2473 0.2014 0.2014 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.11351452
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406164.52483764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.80265482
PAW double counting = 61612.09532384 -59989.37920851
entropy T*S EENTRO = -0.02950959
eigenvalues EBANDS = -2438.45436192
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.95906587 eV
energy without entropy = -405.92955629 energy(sigma->0) = -405.94922934
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11723
total energy-change (2. order) : 0.6463281E+00 (-0.1065042E-01)
number of electron 674.0000012 magnetization 31.1046232
augmentation part 200.0420752 magnetization 23.8723491
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.334573 electrons x Angstroem
Tr[quadrupol] -14348.655447
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003275 eV
added-field ion interaction 13.692954 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50037E+00 rms(broyden)= 0.50036E+00
rms(prec ) = 0.51052E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9725
5.0585 4.9293 1.9371 1.6707 1.6707 1.1912 1.1912 0.8465 0.8465 0.5758
0.5758 0.6043 0.6043 0.4614 0.4614 0.1090 0.3479 0.3479 0.3077 0.2715
0.2567 0.2519 0.2013 0.2013 0.1856 0.1792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.34201650
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406157.76710533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.46413972
PAW double counting = 61637.60930340 -60014.93629445
entropy T*S EENTRO = -0.02976769
eigenvalues EBANDS = -2447.41238848
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.31273774 eV
energy without entropy = -405.28297005 energy(sigma->0) = -405.30281517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13409
total energy-change (2. order) : 0.3705859E+00 (-0.2307250E-01)
number of electron 674.0000012 magnetization 34.9249491
augmentation part 200.0455765 magnetization 25.4028287
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.388496 electrons x Angstroem
Tr[quadrupol] -14347.995516
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004416 eV
added-field ion interaction 15.899865 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56336E+00 rms(broyden)= 0.56332E+00
rms(prec ) = 0.58561E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0010
6.5176 4.8947 1.8931 1.6429 1.6429 1.2822 1.2822 0.8483 0.8483 0.5761
0.5761 0.6043 0.6043 0.4651 0.4651 0.1090 0.3627 0.3198 0.3198 0.2783
0.2579 0.2527 0.2296 0.2014 0.2014 0.1810 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.54778673
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406158.18610779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.35525927
PAW double counting = 61697.07364252 -60074.40894525
entropy T*S EENTRO = -0.01306252
eigenvalues EBANDS = -2449.72808338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.94215181 eV
energy without entropy = -404.92908929 energy(sigma->0) = -404.93779764
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11364
total energy-change (2. order) : 0.7297110E+00 (-0.8508308E-02)
number of electron 674.0000012 magnetization 25.5689553
augmentation part 200.0062822 magnetization 15.1270556
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.424500 electrons x Angstroem
Tr[quadrupol] -14347.565436
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005272 eV
added-field ion interaction 17.373370 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67022E+00 rms(broyden)= 0.67020E+00
rms(prec ) = 0.69257E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9204
6.3331 2.7488 1.9696 1.6853 1.6853 1.2027 1.2027 0.9279 0.8596 0.8596
0.5755 0.5755 0.6273 0.6273 0.4601 0.4601 0.1090 0.3774 0.3284 0.3284
0.2915 0.2674 0.2561 0.2512 0.2013 0.2013 0.1822 0.1749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.02043544
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406158.55119881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.37937085
PAW double counting = 61757.82146888 -60135.31071567
entropy T*S EENTRO = -0.00488525
eigenvalues EBANDS = -2450.98427490
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.21244086 eV
energy without entropy = -404.20755561 energy(sigma->0) = -404.21081244
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14161
total energy-change (2. order) :-0.2103625E+01 (-0.5187807E-01)
number of electron 674.0000012 magnetization 25.4393552
augmentation part 200.2762863 magnetization 18.5931357
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.260529 electrons x Angstroem
Tr[quadrupol] -14349.819428
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001986 eV
added-field ion interaction 10.662594 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87088E+00 rms(broyden)= 0.86870E+00
rms(prec ) = 0.94736E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8961
6.3920 2.7027 1.9408 1.6281 1.6281 1.0879 1.2556 1.2556 0.8633 0.8633
0.5755 0.5755 0.6287 0.6287 0.4592 0.4592 0.1090 0.3682 0.3313 0.3313
0.2917 0.2656 0.2583 0.2504 0.2013 0.2013 0.1822 0.1749 0.0782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.31294604
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406176.55827709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.11260625
PAW double counting = 61647.02420023 -60024.14839014
entropy T*S EENTRO = -0.02432716
eigenvalues EBANDS = -2426.45218271
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.31606596 eV
energy without entropy = -406.29173880 energy(sigma->0) = -406.30795691
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11287
total energy-change (2. order) : 0.1081783E+01 (-0.7573010E-02)
number of electron 674.0000012 magnetization 17.6689630
augmentation part 200.1498597 magnetization 10.9096844
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.239655 electrons x Angstroem
Tr[quadrupol] -14350.072452
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001680 eV
added-field ion interaction 9.808300 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73398E+00 rms(broyden)= 0.73379E+00
rms(prec ) = 0.79241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9384
7.3917 2.2192 2.2192 1.9258 1.7412 1.7412 1.2250 1.2250 0.8842 0.8842
0.5750 0.5750 0.5899 0.5899 0.4434 0.4434 0.4378 0.3631 0.3631 0.1090
0.2755 0.2755 0.2503 0.2503 0.2158 0.2021 0.1964 0.1939 0.1725 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.45895725
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406182.06600703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.16738535
PAW double counting = 61646.34504562 -60023.41302704
entropy T*S EENTRO = -0.02582193
eigenvalues EBANDS = -2420.11817402
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.23428319 eV
energy without entropy = -405.20846126 energy(sigma->0) = -405.22567588
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15203
total energy-change (2. order) :-0.1634526E+01 (-0.5530232E-01)
number of electron 674.0000011 magnetization 7.5391550
augmentation part 200.5265618 magnetization 3.7019538
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.187565 electrons x Angstroem
Tr[quadrupol] -14351.933717
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001029 eV
added-field ion interaction 13.272651 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13279E+01 rms(broyden)= 0.13261E+01
rms(prec ) = 0.14602E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0433
10.3318 2.5079 2.5079 1.9668 1.8472 1.8472 1.1667 1.1667 0.8971 0.8971
0.5743 0.5743 0.5937 0.5937 0.5269 0.4142 0.4142 0.4209 0.4209 0.1090
0.3097 0.3097 0.2908 0.2632 0.2575 0.2507 0.2013 0.2013 0.1825 0.1748
0.1210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.92395980
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406180.95564461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.47622553
PAW double counting = 61612.88856413 -59990.36441301
entropy T*S EENTRO = -0.01146782
eigenvalues EBANDS = -2425.24339147
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.86880885 eV
energy without entropy = -406.85734102 energy(sigma->0) = -406.86498624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15111
total energy-change (2. order) :-0.2414463E+00 (-0.5071511E-01)
number of electron 674.0000012 magnetization 3.9092652
augmentation part 200.3565833 magnetization 2.8834298
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.021251 electrons x Angstroem
Tr[quadrupol] -14354.276674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction 1.693982 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87189E+00 rms(broyden)= 0.87032E+00
rms(prec ) = 0.94700E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0778
12.2546 2.4533 2.4533 1.9618 1.8415 1.8415 1.1529 1.1529 0.9105 0.9105
0.5749 0.5749 0.5860 0.5860 0.5111 0.5111 0.4609 0.4609 0.1090 0.3411
0.3302 0.3302 0.2790 0.2790 0.2532 0.2532 0.2285 0.2014 0.2014 0.1831
0.1750 0.1278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.34630655
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406192.43565693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.47500462
PAW double counting = 61555.36418704 -59933.10355610
entropy T*S EENTRO = 0.00660314
eigenvalues EBANDS = -2402.18050207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.11025515 eV
energy without entropy = -407.11685828 energy(sigma->0) = -407.11245619
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12130
total energy-change (2. order) :-0.1184442E+01 (-0.7289530E-02)
number of electron 674.0000012 magnetization 3.2812488
augmentation part 200.3563352 magnetization 3.1588190
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.038216 electrons x Angstroem
Tr[quadrupol] -14355.217438
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000043 eV
added-field ion interaction -3.274432 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83003E+00 rms(broyden)= 0.82981E+00
rms(prec ) = 0.91485E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0863
13.1067 2.4138 2.4138 1.8896 1.8896 1.8797 1.1464 1.1464 0.9095 0.9095
0.5950 0.5950 0.5567 0.5567 0.5667 0.5667 0.4506 0.4506 0.4048 0.4048
0.1090 0.3650 0.3000 0.2868 0.2868 0.2572 0.2572 0.2485 0.2013 0.2013
0.1827 0.1748 0.1246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.37786341
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406199.07270975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.47684525
PAW double counting = 61531.38315752 -59909.14820415
entropy T*S EENTRO = 0.00525395
eigenvalues EBANDS = -2390.73426225
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.29469741 eV
energy without entropy = -408.29995135 energy(sigma->0) = -408.29644872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10765
total energy-change (2. order) :-0.2278522E+00 (-0.2161661E-02)
number of electron 674.0000012 magnetization 2.9416682
augmentation part 200.3766072 magnetization 3.0370470
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.074178 electrons x Angstroem
Tr[quadrupol] -14355.408794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000161 eV
added-field ion interaction -5.913055 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82412E+00 rms(broyden)= 0.82412E+00
rms(prec ) = 0.90898E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1532
15.1581 2.4045 2.4045 2.1215 2.1215 1.6406 1.2560 1.2560 0.9257 0.9257
0.7680 0.7680 0.6458 0.6458 0.5725 0.5725 0.5728 0.4331 0.4331 0.3775
0.3775 0.1090 0.3191 0.2855 0.2855 0.2583 0.2583 0.2487 0.2013 0.2013
0.1826 0.1750 0.1769 0.1253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.73912152
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406197.48005411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.23724915
PAW double counting = 61550.86380200 -59928.85009566
entropy T*S EENTRO = 0.00300367
eigenvalues EBANDS = -2389.45293482
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.52254964 eV
energy without entropy = -408.52555332 energy(sigma->0) = -408.52355087
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12062
total energy-change (2. order) :-0.6101901E+00 (-0.6768077E-02)
number of electron 674.0000012 magnetization 2.4194414
augmentation part 200.4393692 magnetization 2.6268709
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.117809 electrons x Angstroem
Tr[quadrupol] -14355.369720
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000406 eV
added-field ion interaction -9.039537 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77195E+00 rms(broyden)= 0.77194E+00
rms(prec ) = 0.84126E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2278
17.7676 2.4479 2.4479 2.2346 2.2346 1.4944 1.4944 1.5091 0.9225 0.9225
0.7873 0.7873 0.6387 0.6387 0.5732 0.5732 0.5520 0.5520 0.4365 0.4365
0.1090 0.3628 0.3628 0.3106 0.2831 0.2831 0.2571 0.2571 0.2471 0.2013
0.2013 0.1827 0.1749 0.1659 0.1251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.61239442
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406183.02051380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.37331824
PAW double counting = 61637.23070590 -60016.09753443
entropy T*S EENTRO = -0.00242554
eigenvalues EBANDS = -2399.64604313
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.13273974 eV
energy without entropy = -409.13031421 energy(sigma->0) = -409.13193123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12237
total energy-change (2. order) :-0.4475145E+00 (-0.7056314E-02)
number of electron 674.0000012 magnetization 2.0223762
augmentation part 200.4526890 magnetization 2.2934543
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.194906 electrons x Angstroem
Tr[quadrupol] -14355.637211
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001111 eV
added-field ion interaction -14.955223 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74712E+00 rms(broyden)= 0.74712E+00
rms(prec ) = 0.80829E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2298
18.6283 2.4427 2.4427 2.1748 2.1748 1.5557 1.5557 1.5705 0.9235 0.9235
0.7560 0.7560 0.6470 0.6470 0.5743 0.5743 0.5586 0.5586 0.4300 0.4300
0.4049 0.3760 0.3760 0.1090 0.3021 0.2842 0.2842 0.2575 0.2575 0.2474
0.2013 0.2013 0.1827 0.1749 0.1656 0.1252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.69600374
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406178.04506620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.58656695
PAW double counting = 61671.83671251 -60050.94309174
entropy T*S EENTRO = -0.00439778
eigenvalues EBANDS = -2398.12434036
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.58025428 eV
energy without entropy = -409.57585650 energy(sigma->0) = -409.57878835
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10890
total energy-change (2. order) :-0.1308328E+00 (-0.2069429E-02)
number of electron 674.0000012 magnetization 1.3711132
augmentation part 200.4419787 magnetization 1.6925163
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.233216 electrons x Angstroem
Tr[quadrupol] -14355.917036
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001591 eV
added-field ion interaction -17.198908 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73206E+00 rms(broyden)= 0.73206E+00
rms(prec ) = 0.79328E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2522
19.9375 2.3791 2.3791 2.0749 2.0749 1.7829 1.6093 1.6093 0.9470 0.9470
0.7824 0.7824 0.6959 0.6959 0.5725 0.5725 0.6163 0.6163 0.5935 0.4335
0.4335 0.1090 0.3678 0.3678 0.3020 0.2861 0.2861 0.2663 0.2557 0.2557
0.2474 0.2013 0.2013 0.1827 0.1750 0.1654 0.1251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.45183897
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406180.66476196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.27173748
PAW double counting = 61659.24437978 -60038.19475597
entropy T*S EENTRO = -0.00349139
eigenvalues EBANDS = -2393.23339257
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.71108706 eV
energy without entropy = -409.70759567 energy(sigma->0) = -409.70992327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11042
total energy-change (2. order) :-0.3889346E-01 (-0.1902465E-02)
number of electron 674.0000012 magnetization 0.7473222
augmentation part 200.4332905 magnetization 1.1869051
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.259498 electrons x Angstroem
Tr[quadrupol] -14356.173632
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001970 eV
added-field ion interaction -18.362891 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71054E+00 rms(broyden)= 0.71053E+00
rms(prec ) = 0.77002E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2541
20.7415 2.3130 2.3130 2.1208 2.1208 1.9457 1.5972 1.5972 0.9736 0.9736
0.8163 0.8163 0.6776 0.6776 0.5722 0.5722 0.6399 0.6399 0.6234 0.4351
0.4351 0.3707 0.3707 0.1090 0.3186 0.3186 0.2783 0.2783 0.2581 0.2581
0.2477 0.2013 0.2013 0.1942 0.1827 0.1750 0.1653 0.1251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.28747693
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406181.69357227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.99793205
PAW double counting = 61639.51199523 -60018.31952722
entropy T*S EENTRO = -0.00175633
eigenvalues EBANDS = -2390.94988751
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.74998052 eV
energy without entropy = -409.74822419 energy(sigma->0) = -409.74939508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11064
total energy-change (2. order) :-0.4252345E-01 (-0.1415516E-02)
number of electron 674.0000012 magnetization 0.7377512
augmentation part 200.4290332 magnetization 1.2977077
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.275970 electrons x Angstroem
Tr[quadrupol] -14356.340926
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002228 eV
added-field ion interaction -18.705093 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68861E+00 rms(broyden)= 0.68860E+00
rms(prec ) = 0.74581E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2530
21.1922 2.2855 2.2855 2.2534 2.2534 2.0323 1.5554 1.5554 1.0045 1.0045
0.8036 0.8036 0.6786 0.6786 0.6918 0.6918 0.5721 0.5721 0.5864 0.5066
0.4379 0.4379 0.3686 0.3686 0.1090 0.3229 0.2852 0.2852 0.2597 0.2597
0.2568 0.2463 0.2013 0.2013 0.1827 0.1750 0.1726 0.1650 0.1251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.94501623
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406179.88267635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.73625481
PAW double counting = 61628.52262523 -60007.29446039
entropy T*S EENTRO = -0.00123533
eigenvalues EBANDS = -2392.23538678
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.79250397 eV
energy without entropy = -409.79126865 energy(sigma->0) = -409.79209220
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11165
total energy-change (2. order) :-0.4928860E-01 (-0.1250358E-02)
number of electron 674.0000012 magnetization 1.2062676
augmentation part 200.4192847 magnetization 1.7466507
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.277219 electrons x Angstroem
Tr[quadrupol] -14356.227390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002248 eV
added-field ion interaction -18.789755 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65058E+00 rms(broyden)= 0.65058E+00
rms(prec ) = 0.70572E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2506
21.3345 2.2828 2.2828 2.3426 2.3426 2.0304 1.5623 1.5623 1.0776 1.0776
0.8412 0.8412 0.7603 0.7603 0.7048 0.7048 0.5731 0.5731 0.5769 0.5769
0.4333 0.4333 0.3873 0.3735 0.3735 0.1090 0.2894 0.2894 0.2896 0.2627
0.2559 0.2559 0.2474 0.2013 0.2013 0.1827 0.1251 0.1750 0.1672 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.86033401
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406176.21886208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.47333775
PAW double counting = 61630.64440200 -60009.43996446
entropy T*S EENTRO = -0.00072453
eigenvalues EBANDS = -2395.57767387
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.84179257 eV
energy without entropy = -409.84106804 energy(sigma->0) = -409.84155106
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13050
total energy-change (2. order) :-0.9661168E-01 (-0.4181982E-02)
number of electron 674.0000012 magnetization 1.4874170
augmentation part 200.4050556 magnetization 1.8964261
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.282670 electrons x Angstroem
Tr[quadrupol] -14355.951720
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002338 eV
added-field ion interaction -19.159232 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57283E+00 rms(broyden)= 0.57282E+00
rms(prec ) = 0.62747E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2543
21.5243 2.2715 2.2715 2.4252 2.4252 1.8885 1.5926 1.5926 1.2784 1.2784
0.8844 0.8844 0.7826 0.7826 0.7169 0.7169 0.5731 0.5731 0.6184 0.6184
0.5903 0.4330 0.4330 0.3698 0.3698 0.1090 0.3181 0.3181 0.2805 0.2805
0.2574 0.2574 0.2483 0.2465 0.2013 0.2013 0.1827 0.1251 0.1750 0.1670
0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.49076803
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406169.13412098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.97041245
PAW double counting = 61653.43589897 -60032.36706396
entropy T*S EENTRO = -0.00071346
eigenvalues EBANDS = -2401.75094390
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.93840425 eV
energy without entropy = -409.93769079 energy(sigma->0) = -409.93816643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13698
total energy-change (2. order) :-0.1329849E-01 (-0.5383613E-02)
number of electron 674.0000012 magnetization 0.8041291
augmentation part 200.3911465 magnetization 1.1076429
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.309827 electrons x Angstroem
Tr[quadrupol] -14355.707450
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002808 eV
added-field ion interaction -20.999853 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48890E+00 rms(broyden)= 0.48890E+00
rms(prec ) = 0.53823E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2716
22.1574 2.6225 2.6225 2.2822 2.2822 1.8351 1.5543 1.5543 1.5384 1.5384
0.9111 0.9111 0.7519 0.7519 0.7154 0.7154 0.7198 0.5729 0.5729 0.6172
0.6172 0.4346 0.4346 0.4277 0.3707 0.3707 0.1090 0.3290 0.2941 0.2841
0.2841 0.2580 0.2580 0.2494 0.2443 0.2013 0.2013 0.1827 0.1251 0.1750
0.1668 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.64967690
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406162.63983533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.47779783
PAW double counting = 61683.99027608 -60063.09518705
entropy T*S EENTRO = -0.00044522
eigenvalues EBANDS = -2405.75134455
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.95170274 eV
energy without entropy = -409.95125752 energy(sigma->0) = -409.95155433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13756
total energy-change (2. order) :-0.1862953E-01 (-0.4618874E-02)
number of electron 674.0000012 magnetization 0.3739914
augmentation part 200.3613943 magnetization 0.7348665
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.355099 electrons x Angstroem
Tr[quadrupol] -14355.590503
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003689 eV
added-field ion interaction -24.068413 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41492E+00 rms(broyden)= 0.41487E+00
rms(prec ) = 0.45017E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3042
22.7454 3.0458 3.0458 2.3008 2.3008 2.0252 1.8146 1.8146 1.5446 1.5446
0.9364 0.9364 0.7884 0.7884 0.7491 0.6949 0.6949 0.5728 0.5728 0.5983
0.5983 0.5287 0.4341 0.4341 0.3795 0.3795 0.1090 0.3486 0.3076 0.2817
0.2817 0.2656 0.2583 0.2583 0.2478 0.2387 0.2013 0.2013 0.1827 0.1251
0.1750 0.1668 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.58023567
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406158.24511660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.04656397
PAW double counting = 61701.33672323 -60080.55179121
entropy T*S EENTRO = 0.00043268
eigenvalues EBANDS = -2406.55473861
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.97033227 eV
energy without entropy = -409.97076494 energy(sigma->0) = -409.97047649
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14349
total energy-change (2. order) :-0.4019660E+00 (-0.7527303E-02)
number of electron 674.0000012 magnetization 0.3238944
augmentation part 200.1017319 magnetization 0.0634717
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.402789 electrons x Angstroem
Tr[quadrupol] -14355.414949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004746 eV
added-field ion interaction -26.099002 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66255E+00 rms(broyden)= 0.65939E+00
rms(prec ) = 0.66561E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2745
22.7229 3.0583 3.0583 2.3000 2.3000 2.0459 1.8022 1.8022 1.5443 1.5443
0.9364 0.9364 0.7887 0.7887 0.7456 0.6939 0.6939 0.5728 0.5728 0.5982
0.5982 0.5267 0.4341 0.4341 0.3800 0.3800 0.0067 0.1090 0.3486 0.3077
0.2815 0.2815 0.2655 0.2584 0.2584 0.2478 0.2385 0.2013 0.2013 0.1827
0.1251 0.1750 0.1668 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.54858968
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406155.03175235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.58235824
PAW double counting = 61718.91907866 -60098.17579576
entropy T*S EENTRO = 0.00087993
eigenvalues EBANDS = -2407.63301526
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.37229826 eV
energy without entropy = -410.37317819 energy(sigma->0) = -410.37259157
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11483
total energy-change (2. order) : 0.6311723E-02 (-0.1201874E-02)
number of electron 674.0000012 magnetization 0.3906680
augmentation part 200.1056035 magnetization 0.1409125
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.403679 electrons x Angstroem
Tr[quadrupol] -14355.415844
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004767 eV
added-field ion interaction -26.156685 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66321E+00 rms(broyden)= 0.66308E+00
rms(prec ) = 0.66923E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2370
22.6849 2.8002 2.2661 2.2661 2.1229 2.1229 1.1884 1.1884 1.0447 1.0447
0.7946 0.7946 0.7522 0.6066 0.6066 0.2540 0.2540 0.5909 0.5149 0.5149
0.2196 0.2196 0.4251 0.4251 0.0854 0.3577 0.3577 0.3160 0.2987 0.1619
0.1658 0.1752 0.1818 0.2019 0.2080 0.2671 0.2550 0.2550 0.2465 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.49088567
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406154.86417696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.54122903
PAW double counting = 61718.71192481 -60097.97371119
entropy T*S EENTRO = 0.00088399
eigenvalues EBANDS = -2407.69038050
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.36598654 eV
energy without entropy = -410.36687053 energy(sigma->0) = -410.36628120
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11107
total energy-change (2. order) : 0.1909580E-01 (-0.4913585E-03)
number of electron 674.0000012 magnetization 0.3002764
augmentation part 200.1120734 magnetization 0.0446118
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.400268 electrons x Angstroem
Tr[quadrupol] -14355.405117
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004687 eV
added-field ion interaction -25.935645 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66079E+00 rms(broyden)= 0.66079E+00
rms(prec ) = 0.66740E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2360
22.8683 2.7100 2.3369 2.3369 2.1651 2.1651 1.3557 1.0585 1.0585 1.1570
0.7960 0.7960 0.5012 0.5012 0.6114 0.6114 0.6432 0.6432 0.5237 0.5237
0.0935 0.0935 0.4628 0.4628 0.3734 0.3734 0.1312 0.3437 0.3133 0.1625
0.1683 0.1753 0.1819 0.2080 0.2017 0.2904 0.2404 0.2520 0.2671 0.2558
0.2623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.71200601
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406153.32210281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.54824726
PAW double counting = 61727.57271573 -60106.93035828
entropy T*S EENTRO = 0.00090613
eigenvalues EBANDS = -2409.34566338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.34689074 eV
energy without entropy = -410.34779687 energy(sigma->0) = -410.34719279
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10932
total energy-change (2. order) :-0.3282614E-02 (-0.1189234E-03)
number of electron 674.0000012 magnetization 0.3200378
augmentation part 200.1138610 magnetization 0.0796391
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.399082 electrons x Angstroem
Tr[quadrupol] -14355.363755
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004659 eV
added-field ion interaction -25.858794 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66118E+00 rms(broyden)= 0.66117E+00
rms(prec ) = 0.66814E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2162
22.8572 2.7299 2.3424 2.3424 2.1635 2.1635 1.3841 1.0628 1.0628 1.1096
0.8147 0.8147 0.5549 0.5549 0.7180 0.6121 0.6121 0.0873 0.0873 0.1950
0.1950 0.5746 0.5234 0.5234 0.4689 0.4689 0.3737 0.3737 0.3398 0.1645
0.1653 0.1748 0.1820 0.1972 0.2018 0.3031 0.2944 0.2420 0.2496 0.2571
0.2712 0.2674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.78888391
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406152.34212508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.53392739
PAW double counting = 61724.91647838 -60104.27937853
entropy T*S EENTRO = 0.00076543
eigenvalues EBANDS = -2410.38608348
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.35017336 eV
energy without entropy = -410.35093879 energy(sigma->0) = -410.35042850
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11529
total energy-change (2. order) :-0.3658485E-01 (-0.1050515E-03)
number of electron 674.0000012 magnetization 0.2647126
augmentation part 200.1133447 magnetization 0.0203080
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.399909 electrons x Angstroem
Tr[quadrupol] -14355.332682
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004679 eV
added-field ion interaction -25.912373 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65807E+00 rms(broyden)= 0.65807E+00
rms(prec ) = 0.66550E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2128
23.0091 2.7310 2.3753 2.3753 2.1669 2.1669 1.3592 0.6014 1.0582 1.0582
1.1107 0.8549 0.8549 0.6437 0.6437 0.6229 0.6229 0.6519 0.5741 0.5413
0.5413 0.4900 0.4900 0.0479 0.1081 0.1081 0.3779 0.3779 0.3427 0.1632
0.1665 0.1751 0.1819 0.2015 0.2028 0.3013 0.3013 0.2943 0.2407 0.2407
0.2536 0.2536 0.2688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.73528564
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406151.95303531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.50218728
PAW double counting = 61725.16274731 -60104.53226482
entropy T*S EENTRO = 0.00074434
eigenvalues EBANDS = -2410.71978126
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.38675821 eV
energy without entropy = -410.38750256 energy(sigma->0) = -410.38700633
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9719
total energy-change (2. order) : 0.3848392E-01 (-0.3804300E-04)
number of electron 674.0000012 magnetization 0.3594337
augmentation part 200.1148395 magnetization 0.1250659
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.399487 electrons x Angstroem
Tr[quadrupol] -14355.353811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004669 eV
added-field ion interaction -25.885046 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66370E+00 rms(broyden)= 0.66369E+00
rms(prec ) = 0.67078E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1938
22.9501 2.7115 2.3794 2.3794 2.1983 2.1983 1.3251 1.0502 1.0502 1.1004
0.4194 0.4194 0.8594 0.8594 0.6637 0.6637 0.6163 0.6163 0.6605 0.6156
0.5368 0.5368 0.4811 0.4811 0.0643 0.1785 0.1785 0.3766 0.3766 0.3416
0.1626 0.1656 0.1750 0.1819 0.3023 0.3023 0.2010 0.2023 0.2920 0.2357
0.2541 0.2541 0.2685 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.76262244
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406152.00856565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.52885078
PAW double counting = 61725.37007933 -60104.73972713
entropy T*S EENTRO = 0.00074158
eigenvalues EBANDS = -2410.67963425
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.34827430 eV
energy without entropy = -410.34901587 energy(sigma->0) = -410.34852149
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11630
total energy-change (2. order) :-0.6261568E-01 (-0.1058913E-03)
number of electron 674.0000012 magnetization 0.1600043
augmentation part 200.1123823 magnetization -0.0912321
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.400391 electrons x Angstroem
Tr[quadrupol] -14355.326213
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004690 eV
added-field ion interaction -25.943619 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65274E+00 rms(broyden)= 0.65274E+00
rms(prec ) = 0.66044E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0919
16.8538 2.7277 2.0959 2.0959 2.0776 2.0776 1.2174 1.2174 0.8964 0.8964
0.9016 0.9016 0.7276 0.7276 0.6878 0.6045 0.6045 0.5097 0.5097 0.4224
0.4224 0.4082 0.1127 0.1466 0.1466 0.1616 0.1677 0.1753 0.1817 0.3322
0.3244 0.3101 0.3101 0.2143 0.2455 0.2455 0.2409 0.2570 0.2570 0.2645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.70402886
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406152.11158713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.48946939
PAW double counting = 61724.57928443 -60103.94514375
entropy T*S EENTRO = 0.00078654
eigenvalues EBANDS = -2410.54508692
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.41088998 eV
energy without entropy = -410.41167652 energy(sigma->0) = -410.41115216
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15653
total energy-change (2. order) :-0.1131833E+00 (-0.7542669E-03)
number of electron 674.0000012 magnetization 0.5461920
augmentation part 200.1096719 magnetization 0.3546725
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.408014 electrons x Angstroem
Tr[quadrupol] -14355.317927
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004870 eV
added-field ion interaction -26.437562 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61372E+00 rms(broyden)= 0.61372E+00
rms(prec ) = 0.62403E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0885
16.4554 2.6373 2.2867 2.2867 2.1049 2.1049 1.1723 1.1723 1.1900 1.1900
0.8803 0.8803 0.6897 0.6897 0.6619 0.6619 0.6670 0.6193 0.6193 0.4734
0.4734 0.0890 0.0890 0.4173 0.1932 0.1932 0.1628 0.1691 0.1766 0.1826
0.3372 0.3262 0.3067 0.3067 0.2627 0.2627 0.2281 0.2382 0.2476 0.2599
0.2618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.20990558
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406153.04042605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.43182975
PAW double counting = 61710.68945035 -60090.02418400
entropy T*S EENTRO = 0.00024738
eigenvalues EBANDS = -2409.20825487
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.52407325 eV
energy without entropy = -410.52432063 energy(sigma->0) = -410.52415571
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17306
total energy-change (2. order) :-0.2276821E+00 (-0.3945532E-02)
number of electron 674.0000012 magnetization 0.7958765
augmentation part 200.1020944 magnetization 0.5471117
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.415071 electrons x Angstroem
Tr[quadrupol] -14355.183977
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005040 eV
added-field ion interaction -26.894824 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53945E+00 rms(broyden)= 0.53944E+00
rms(prec ) = 0.55425E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0988
16.4292 2.6417 2.4715 2.4715 1.7824 1.7824 1.9001 1.9001 0.9276 0.9276
0.7976 0.7976 0.8725 0.8725 0.7109 0.7109 0.6653 0.6653 0.5749 0.3441
0.3441 0.4866 0.4866 0.4679 0.0788 0.1106 0.3429 0.1628 0.1655 0.1743
0.1821 0.1975 0.3119 0.3042 0.3042 0.2696 0.2696 0.2292 0.2424 0.2647
0.2565 0.2500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.75247379
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406153.28515032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.32196077
PAW double counting = 61706.50622274 -60085.83654307
entropy T*S EENTRO = 0.00033063
eigenvalues EBANDS = -2408.62840852
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.75175538 eV
energy without entropy = -410.75208600 energy(sigma->0) = -410.75186558
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17490
total energy-change (2. order) :-0.2151404E+00 (-0.5701325E-02)
number of electron 674.0000012 magnetization 1.0545579
augmentation part 200.0966204 magnetization 0.7882829
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.425379 electrons x Angstroem
Tr[quadrupol] -14355.041969
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005294 eV
added-field ion interaction -27.562731 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45645E+00 rms(broyden)= 0.45643E+00
rms(prec ) = 0.47985E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1107
16.5188 2.8999 2.4257 2.4257 2.2135 2.2135 1.8718 1.8718 0.9755 0.9755
0.7907 0.7907 0.8752 0.8752 0.6631 0.6631 0.7102 0.6925 0.6925 0.3938
0.3938 0.4822 0.4822 0.4502 0.0804 0.1151 0.3514 0.1634 0.1655 0.1745
0.1814 0.3279 0.1973 0.2725 0.2725 0.2146 0.3077 0.3077 0.2641 0.2641
0.2440 0.2564 0.2500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.08431284
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406152.75039651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.22487754
PAW double counting = 61699.07074296 -60078.40203658
entropy T*S EENTRO = 0.00008898
eigenvalues EBANDS = -2408.61184362
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.96689578 eV
energy without entropy = -410.96698476 energy(sigma->0) = -410.96692544
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16815
total energy-change (2. order) :-0.1333541E+00 (-0.2504733E-02)
number of electron 674.0000012 magnetization 0.6982235
augmentation part 200.0936385 magnetization 0.4120573
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.427069 electrons x Angstroem
Tr[quadrupol] -14354.897629
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005336 eV
added-field ion interaction -27.672239 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40479E+00 rms(broyden)= 0.40478E+00
rms(prec ) = 0.43463E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1259
16.7341 2.8500 2.8500 2.9740 1.9211 1.9211 2.0965 2.0965 0.7945 0.7945
0.9895 0.9895 0.9889 0.8806 0.8806 0.7028 0.7028 0.6333 0.6333 0.4303
0.4303 0.0653 0.4761 0.4761 0.4509 0.4509 0.1086 0.3581 0.1623 0.1660
0.1744 0.1820 0.2014 0.2014 0.3142 0.3021 0.3021 0.2953 0.2787 0.2738
0.2435 0.2545 0.2545 0.2527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.97476265
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406151.92288894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.16300894
PAW double counting = 61702.04510199 -60081.38243683
entropy T*S EENTRO = 0.00003221
eigenvalues EBANDS = -2409.39518849
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.10024987 eV
energy without entropy = -411.10028207 energy(sigma->0) = -411.10026060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15535
total energy-change (2. order) :-0.3222936E-01 (-0.6319120E-03)
number of electron 674.0000012 magnetization 0.5073819
augmentation part 200.1031057 magnetization 0.3016776
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.419886 electrons x Angstroem
Tr[quadrupol] -14354.917826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005158 eV
added-field ion interaction -27.206805 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38149E+00 rms(broyden)= 0.38149E+00
rms(prec ) = 0.40822E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9673
10.4480 2.5722 2.5722 2.5929 1.6613 1.6613 1.4751 1.4751 0.8846 0.8846
1.0797 1.0797 1.1238 0.6996 0.6996 0.6564 0.6564 0.6149 0.0626 0.4861
0.1024 0.3868 0.3868 0.4130 0.4130 0.1616 0.1650 0.1746 0.1815 0.1949
0.3191 0.3229 0.2924 0.2924 0.2166 0.2723 0.2422 0.2564 0.2564 0.2542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.44037454
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406150.52261218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.12583227
PAW double counting = 61705.57811599 -60084.90196882
entropy T*S EENTRO = -0.00048958
eigenvalues EBANDS = -2411.26909004
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.13247923 eV
energy without entropy = -411.13198965 energy(sigma->0) = -411.13231603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16243
total energy-change (2. order) :-0.4905996E-01 (-0.9627088E-03)
number of electron 674.0000012 magnetization 0.4969779
augmentation part 200.1044563 magnetization 0.3354173
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.405942 electrons x Angstroem
Tr[quadrupol] -14354.819748
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004821 eV
added-field ion interaction -26.303342 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34723E+00 rms(broyden)= 0.34723E+00
rms(prec ) = 0.37220E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9755
10.4541 2.8610 2.8610 2.4198 1.7488 1.7488 1.4834 1.4834 0.8587 0.8587
1.0469 1.0469 1.1026 0.8049 0.8049 0.7148 0.7148 0.6539 0.0561 0.5232
0.4194 0.4194 0.1025 0.4281 0.4281 0.3787 0.1604 0.1651 0.1746 0.1815
0.1961 0.2068 0.3163 0.3163 0.2836 0.2836 0.2758 0.2644 0.2422 0.2497
0.2548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.34417478
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406147.58969953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.07535263
PAW double counting = 61708.08445027 -60087.35782609
entropy T*S EENTRO = -0.00060182
eigenvalues EBANDS = -2415.15474803
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.18153919 eV
energy without entropy = -411.18093737 energy(sigma->0) = -411.18133858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15987
total energy-change (2. order) : 0.3791045E-02 (-0.8056371E-03)
number of electron 674.0000012 magnetization 0.4100293
augmentation part 200.1099051 magnetization 0.2593066
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.392270 electrons x Angstroem
Tr[quadrupol] -14354.805387
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004502 eV
added-field ion interaction -24.247037 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33149E+00 rms(broyden)= 0.33149E+00
rms(prec ) = 0.35331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9840
10.3323 3.2379 3.2379 2.3313 1.6465 1.6465 1.5692 1.5692 1.0320 1.0320
1.0341 1.0341 1.0082 1.0082 0.8285 0.7048 0.7048 0.6885 0.5234 0.3908
0.3908 0.4582 0.4214 0.4214 0.0720 0.1061 0.3306 0.3306 0.2756 0.2756
0.1613 0.1657 0.1746 0.1815 0.1967 0.2076 0.3151 0.2813 0.2422 0.2517
0.2517 0.2578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.40079904
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406145.41409895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.06684689
PAW double counting = 61711.28822480 -60090.56262834
entropy T*S EENTRO = -0.00046028
eigenvalues EBANDS = -2419.37378992
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.17774814 eV
energy without entropy = -411.17728787 energy(sigma->0) = -411.17759472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16568
total energy-change (2. order) :-0.3664319E-02 (-0.1269422E-02)
number of electron 674.0000012 magnetization 0.3909563
augmentation part 200.1157423 magnetization 0.2719885
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.368386 electrons x Angstroem
Tr[quadrupol] -14354.632725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003970 eV
added-field ion interaction -21.671589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30105E+00 rms(broyden)= 0.30104E+00
rms(prec ) = 0.32031E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0024
10.1098 3.6983 3.6983 1.8673 1.8673 2.2540 1.6031 1.6031 1.3298 1.3298
0.7930 0.7930 0.9422 0.9422 0.9556 0.7043 0.7043 0.6802 0.5148 0.5148
0.3825 0.3825 0.4189 0.4189 0.4171 0.0906 0.1159 0.3504 0.3293 0.3177
0.3005 0.3005 0.1621 0.1666 0.1746 0.1816 0.1967 0.2085 0.2825 0.2597
0.2426 0.2502 0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.97677862
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406140.25591790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.05416014
PAW double counting = 61715.05181678 -60094.33271398
entropy T*S EENTRO = -0.00047958
eigenvalues EBANDS = -2427.09241515
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.18141246 eV
energy without entropy = -411.18093288 energy(sigma->0) = -411.18125260
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17322
total energy-change (2. order) :-0.1176335E-02 (-0.3204504E-02)
number of electron 674.0000012 magnetization 0.4718067
augmentation part 200.1273416 magnetization 0.3874837
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.315130 electrons x Angstroem
Tr[quadrupol] -14354.144035
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002905 eV
added-field ion interaction -17.598390 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23923E+00 rms(broyden)= 0.23922E+00
rms(prec ) = 0.25537E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0068
9.9609 3.9054 3.9054 1.9572 1.9572 2.2602 1.6611 1.4804 1.4804 1.3743
1.3743 0.9205 0.9205 0.5418 0.5418 0.6112 0.6112 0.6859 0.6859 0.6797
0.5278 0.4166 0.4166 0.4553 0.4553 0.0956 0.1118 0.3913 0.1621 0.1660
0.1746 0.1927 0.1816 0.2112 0.3315 0.3235 0.2960 0.2960 0.2989 0.2771
0.2585 0.2505 0.2491 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.05104222
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406128.91638919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.05244227
PAW double counting = 61719.00207001 -60098.30316449
entropy T*S EENTRO = -0.00063140
eigenvalues EBANDS = -2442.48531683
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.18258880 eV
energy without entropy = -411.18195740 energy(sigma->0) = -411.18237833
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16392
total energy-change (2. order) :-0.3771262E-01 (-0.1105763E-02)
number of electron 674.0000012 magnetization 0.4172587
augmentation part 200.1359680 magnetization 0.3384292
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.270853 electrons x Angstroem
Tr[quadrupol] -14353.646618
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002146 eV
added-field ion interaction -14.317602 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19529E+00 rms(broyden)= 0.19528E+00
rms(prec ) = 0.21098E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8570
5.0332 3.1426 3.1426 1.4957 1.4957 2.0043 1.4370 1.4370 1.4783 1.4783
0.9333 0.6375 0.6375 0.7304 0.7304 0.7614 0.6476 0.6476 0.5614 0.5614
0.4866 0.1004 0.4375 0.1184 0.4034 0.1620 0.1661 0.1744 0.1842 0.1983
0.3332 0.3005 0.3005 0.3117 0.3064 0.2772 0.2772 0.2539 0.2539 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.33258976
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406118.35698376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.01069326
PAW double counting = 61719.05419306 -60098.37275442
entropy T*S EENTRO = -0.00077462
eigenvalues EBANDS = -2456.30462331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.22030142 eV
energy without entropy = -411.21952680 energy(sigma->0) = -411.22004322
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15587
total energy-change (2. order) :-0.3664614E-01 (-0.6965781E-03)
number of electron 674.0000012 magnetization 0.4034560
augmentation part 200.1428613 magnetization 0.3497187
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.235988 electrons x Angstroem
Tr[quadrupol] -14353.177395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001629 eV
added-field ion interaction -11.770521 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16209E+00 rms(broyden)= 0.16209E+00
rms(prec ) = 0.17875E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8559
4.9622 3.1652 3.1652 2.1290 1.4890 1.4890 1.5594 1.5594 1.3553 1.3553
1.1044 0.6706 0.6706 0.7350 0.7350 0.8098 0.6475 0.6475 0.6046 0.6046
0.4915 0.1095 0.1095 0.4263 0.4263 0.1619 0.1657 0.1744 0.1842 0.1981
0.3564 0.2885 0.2885 0.3207 0.3207 0.3074 0.2872 0.2645 0.2560 0.2560
0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.88018779
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406108.14863614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.95911750
PAW double counting = 61713.55791405 -60092.86974996
entropy T*S EENTRO = -0.00072699
eigenvalues EBANDS = -2469.05241241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.25694756 eV
energy without entropy = -411.25622058 energy(sigma->0) = -411.25670523
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15522
total energy-change (2. order) :-0.2839442E-01 (-0.5773640E-03)
number of electron 674.0000012 magnetization 0.4077661
augmentation part 200.1497630 magnetization 0.3700817
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.198096 electrons x Angstroem
Tr[quadrupol] -14352.659130
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001148 eV
added-field ion interaction -8.698456 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14233E+00 rms(broyden)= 0.14232E+00
rms(prec ) = 0.15859E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8894
5.6828 3.0558 3.0558 2.7069 1.5883 1.5883 1.6936 1.6936 1.3095 1.3095
1.3302 0.7363 0.7363 0.7646 0.7646 0.8429 0.6784 0.6122 0.6122 0.6028
0.5311 0.4916 0.4381 0.1028 0.1081 0.3695 0.1619 0.1659 0.1739 0.1856
0.1879 0.2069 0.2987 0.2987 0.3246 0.3131 0.3161 0.2882 0.2737 0.2558
0.2558 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.95273397
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406096.70752230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.91493025
PAW double counting = 61711.56134446 -60090.86404802
entropy T*S EENTRO = -0.00101776
eigenvalues EBANDS = -2483.55912117
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.28534198 eV
energy without entropy = -411.28432422 energy(sigma->0) = -411.28500272
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16741
total energy-change (2. order) :-0.1372586E-01 (-0.1519576E-02)
number of electron 674.0000012 magnetization 0.3514255
augmentation part 200.1647852 magnetization 0.3264724
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.130435 electrons x Angstroem
Tr[quadrupol] -14351.663836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000498 eV
added-field ion interaction -5.338277 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11771E+00 rms(broyden)= 0.11770E+00
rms(prec ) = 0.13120E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9372
6.9456 3.3698 2.9573 2.9573 1.7922 1.7922 1.7477 1.7477 1.3882 1.2748
1.2748 0.7405 0.7405 0.8309 0.8309 0.8917 0.6855 0.6205 0.6205 0.6345
0.5832 0.5065 0.5065 0.0781 0.1119 0.3939 0.1619 0.1658 0.1739 0.1851
0.1851 0.3532 0.2071 0.2977 0.2977 0.3232 0.3126 0.3126 0.2826 0.2698
0.2524 0.2524 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.31356264
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406076.13319074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.88377154
PAW double counting = 61707.60707380 -60086.89311870
entropy T*S EENTRO = -0.00093698
eigenvalues EBANDS = -2507.49358801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.29906784 eV
energy without entropy = -411.29813087 energy(sigma->0) = -411.29875552
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17200
total energy-change (2. order) : 0.5264938E-02 (-0.2753313E-02)
number of electron 674.0000012 magnetization 0.2209658
augmentation part 200.1848072 magnetization 0.2127000
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.054713 electrons x Angstroem
Tr[quadrupol] -14350.610189
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000088 eV
added-field ion interaction -2.075960 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82836E-01 rms(broyden)= 0.82800E-01
rms(prec ) = 0.89860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9675
7.8834 4.0101 2.8529 2.8529 1.8495 1.8495 1.8871 1.8871 1.2543 1.2543
1.3668 0.7462 0.7462 0.8301 0.8301 0.9445 0.6859 0.6859 0.6774 0.6365
0.5667 0.5156 0.5156 0.0750 0.4037 0.1162 0.3785 0.3527 0.2986 0.2986
0.1620 0.1656 0.1738 0.1847 0.1847 0.2062 0.3164 0.3164 0.3087 0.2794
0.2663 0.2572 0.2534 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.57629027
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406053.30555965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.89291157
PAW double counting = 61705.74502386 -60085.01799748
entropy T*S EENTRO = -0.00093919
eigenvalues EBANDS = -2533.60089090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.29380290 eV
energy without entropy = -411.29286372 energy(sigma->0) = -411.29348984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15790
total energy-change (2. order) :-0.3443356E-01 (-0.6044833E-03)
number of electron 674.0000012 magnetization 0.0883404
augmentation part 200.1973878 magnetization 0.1002866
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.018784 electrons x Angstroem
Tr[quadrupol] -14350.062363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction -0.712721 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64160E-01 rms(broyden)= 0.64141E-01
rms(prec ) = 0.68383E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9545
7.3429 4.9036 2.4192 2.4192 1.9320 1.9320 1.1496 1.1496 1.3292 1.0353
1.0353 0.6631 0.6631 0.9505 0.8903 0.5803 0.5803 0.6210 0.6210 0.5093
0.4614 0.4614 0.0769 0.4270 0.3931 0.1707 0.1707 0.1599 0.1635 0.1908
0.2082 0.3330 0.3198 0.3198 0.2399 0.2498 0.2867 0.2867 0.2635 0.2691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.93960632
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406040.93504097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.85001263
PAW double counting = 61700.92711093 -60080.19226948
entropy T*S EENTRO = -0.00080103
eigenvalues EBANDS = -2547.33421347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.32823647 eV
energy without entropy = -411.32743544 energy(sigma->0) = -411.32796946
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13361
total energy-change (2. order) :-0.2853737E-01 (-0.1213700E-03)
number of electron 674.0000012 magnetization 0.1312878
augmentation part 200.2049527 magnetization 0.1582543
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.003847 electrons x Angstroem
Tr[quadrupol] -14349.778338
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.157425 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51815E-01 rms(broyden)= 0.51811E-01
rms(prec ) = 0.55982E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9655
7.4457 5.2673 2.4361 2.4361 2.0241 2.0241 1.2042 1.2042 1.3258 1.0442
1.0442 0.6607 0.6607 0.9074 0.9074 0.7230 0.7230 0.6505 0.6053 0.5178
0.5178 0.4659 0.0775 0.4096 0.3891 0.1734 0.1734 0.1588 0.1633 0.3298
0.3298 0.3338 0.1912 0.2022 0.2886 0.2886 0.2398 0.2482 0.2705 0.2618
0.2618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.49491256
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406034.01069070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.80382298
PAW double counting = 61694.75917753 -60074.01938287
entropy T*S EENTRO = -0.00074516
eigenvalues EBANDS = -2554.80122678
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.35677384 eV
energy without entropy = -411.35602868 energy(sigma->0) = -411.35652545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13083
total energy-change (2. order) :-0.2712720E-01 (-0.1170261E-03)
number of electron 674.0000012 magnetization 0.1314155
augmentation part 200.2100046 magnetization 0.1468286
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.015720 electrons x Angstroem
Tr[quadrupol] -14349.444828
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.690282 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48692E-01 rms(broyden)= 0.48686E-01
rms(prec ) = 0.51909E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9705
7.6893 5.3333 2.4484 2.4484 2.1140 2.1140 1.1487 1.1487 1.3181 1.2238
1.2238 0.6677 0.6677 0.9460 0.9460 0.7564 0.7564 0.6496 0.5286 0.5286
0.6029 0.0757 0.4564 0.4385 0.3787 0.1733 0.1733 0.1589 0.1632 0.1876
0.2114 0.2114 0.3322 0.3322 0.3271 0.2398 0.2484 0.2873 0.2873 0.2678
0.2678 0.2821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.34261229
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406027.02808084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.76857122
PAW double counting = 61692.69306225 -60071.95257583
entropy T*S EENTRO = -0.00069911
eigenvalues EBANDS = -2562.62414963
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.38390104 eV
energy without entropy = -411.38320194 energy(sigma->0) = -411.38366801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11876
total energy-change (2. order) :-0.1973424E-01 (-0.4030414E-04)
number of electron 674.0000012 magnetization 0.0271885
augmentation part 200.2122406 magnetization 0.0367131
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.024654 electrons x Angstroem
Tr[quadrupol] -14349.281923
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000018 eV
added-field ion interaction 1.156138 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42347E-01 rms(broyden)= 0.42345E-01
rms(prec ) = 0.45332E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0056
9.0937 5.3709 2.4653 2.4653 2.1864 2.1864 1.1747 1.1747 1.3598 1.2059
1.2059 1.1762 1.1762 0.6439 0.6439 0.7095 0.7095 0.5561 0.5561 0.5881
0.5881 0.5901 0.0724 0.4562 0.3979 0.1736 0.1736 0.1572 0.1632 0.1668
0.1891 0.3611 0.3611 0.2128 0.3230 0.3113 0.3113 0.2890 0.2413 0.2514
0.2625 0.2694 0.2694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.80845760
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406023.27483430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.74527356
PAW double counting = 61691.36825425 -60070.62729544
entropy T*S EENTRO = -0.00057592
eigenvalues EBANDS = -2566.84027363
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.40363528 eV
energy without entropy = -411.40305936 energy(sigma->0) = -411.40344331
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12274
total energy-change (2. order) :-0.2493388E-01 (-0.5331937E-04)
number of electron 674.0000012 magnetization -0.0099406
augmentation part 200.2161065 magnetization 0.0134112
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.030040 electrons x Angstroem
Tr[quadrupol] -14349.163869
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction 1.498343 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33692E-01 rms(broyden)= 0.33689E-01
rms(prec ) = 0.36186E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0102
9.4193 5.3565 2.4700 2.4700 2.2131 2.2131 1.6471 1.1903 1.1903 1.3013
1.2147 1.2147 1.0718 0.6302 0.6302 0.6261 0.6261 0.7049 0.7049 0.5905
0.5577 0.5577 0.0736 0.4316 0.4164 0.4164 0.3817 0.1562 0.1751 0.1751
0.1629 0.1643 0.1895 0.3441 0.3441 0.3290 0.2053 0.3073 0.2854 0.2416
0.2546 0.2546 0.2718 0.2672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.15065389
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406019.60680935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.71344191
PAW double counting = 61689.59406210 -60068.85403923
entropy T*S EENTRO = -0.00048106
eigenvalues EBANDS = -2570.84275603
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.42856916 eV
energy without entropy = -411.42808810 energy(sigma->0) = -411.42840881
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10327
total energy-change (2. order) :-0.6089767E-02 (-0.2385083E-04)
number of electron 674.0000012 magnetization 0.0259143
augmentation part 200.2172953 magnetization 0.0522021
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.029435 electrons x Angstroem
Tr[quadrupol] -14349.155300
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction 1.555978 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29504E-01 rms(broyden)= 0.29502E-01
rms(prec ) = 0.32218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9153
7.9212 2.8379 2.4842 2.0212 2.0212 1.4476 1.4476 1.3919 1.2713 1.2713
1.0502 0.8271 0.8271 0.7719 0.5792 0.5792 0.6689 0.6689 0.6185 0.6185
0.5329 0.0875 0.4189 0.3783 0.3579 0.1574 0.1743 0.1743 0.1638 0.1634
0.2108 0.3017 0.3017 0.3107 0.2356 0.2423 0.2752 0.2752 0.2568 0.2689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.20829012
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406018.74879706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70177151
PAW double counting = 61688.93021726 -60068.19633839
entropy T*S EENTRO = -0.00054208
eigenvalues EBANDS = -2571.74661889
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.43465893 eV
energy without entropy = -411.43411685 energy(sigma->0) = -411.43447824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12750
total energy-change (2. order) : 0.3014656E-02 (-0.9981886E-04)
number of electron 674.0000012 magnetization 0.0342161
augmentation part 200.2199706 magnetization 0.0473149
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.033834 electrons x Angstroem
Tr[quadrupol] -14349.115223
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction 1.889479 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18545E-01 rms(broyden)= 0.18526E-01
rms(prec ) = 0.20329E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9119
7.9472 2.8510 2.6047 2.0318 2.0318 1.5981 1.3729 1.3729 1.3757 1.3196
1.0287 0.7895 0.7895 0.8394 0.7106 0.7106 0.6506 0.6300 0.5826 0.5826
0.5295 0.0873 0.3876 0.3238 0.3238 0.3529 0.3529 0.1829 0.1829 0.1604
0.1636 0.1629 0.1949 0.3117 0.2894 0.2419 0.2654 0.2654 0.2686 0.2607
0.2611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.54178354
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406017.15175232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.71426110
PAW double counting = 61689.69566397 -60068.96831876
entropy T*S EENTRO = -0.00016896
eigenvalues EBANDS = -2573.68047145
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.43164427 eV
energy without entropy = -411.43147531 energy(sigma->0) = -411.43158795
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8691
total energy-change (2. order) :-0.3429811E-02 (-0.5850924E-05)
number of electron 674.0000012 magnetization 0.0371851
augmentation part 200.2206618 magnetization 0.0457179
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.034277 electrons x Angstroem
Tr[quadrupol] -14349.109133
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction 2.016489 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18006E-01 rms(broyden)= 0.18004E-01
rms(prec ) = 0.19785E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9154
7.9406 2.8382 2.8382 2.0163 2.0163 1.7846 1.4627 1.4627 1.3740 1.1343
1.1343 0.7369 0.7369 0.9441 0.8596 0.8596 0.6585 0.6161 0.5822 0.5822
0.5227 0.3713 0.3713 0.0876 0.3851 0.3576 0.1602 0.1640 0.1632 0.1876
0.1876 0.1969 0.1969 0.3335 0.3115 0.2878 0.2448 0.2709 0.2709 0.2600
0.2681 0.2681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.66879212
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406016.55006271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70719143
PAW double counting = 61689.06035668 -60068.33572813
entropy T*S EENTRO = -0.00020189
eigenvalues EBANDS = -2574.40278020
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.43507409 eV
energy without entropy = -411.43487220 energy(sigma->0) = -411.43500679
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8783
total energy-change (2. order) :-0.4862888E-02 (-0.6927683E-05)
number of electron 674.0000012 magnetization 0.0298388
augmentation part 200.2222233 magnetization 0.0341121
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.035072 electrons x Angstroem
Tr[quadrupol] -14349.081616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000036 eV
added-field ion interaction 2.063255 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15908E-01 rms(broyden)= 0.15907E-01
rms(prec ) = 0.17729E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9219
7.8882 3.0641 3.0641 2.0243 2.0243 1.9259 1.4429 1.4429 1.3814 1.2337
1.2337 0.7608 0.7608 0.9380 0.8292 0.8292 0.6934 0.5942 0.5942 0.6168
0.5327 0.4173 0.4173 0.0912 0.3854 0.3854 0.3541 0.2998 0.2998 0.3027
0.1888 0.1888 0.1984 0.2760 0.2760 0.2665 0.2665 0.2450 0.2450 0.1736
0.1605 0.1637 0.1635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.71555632
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406015.39984698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69919569
PAW double counting = 61687.91459248 -60067.19342676
entropy T*S EENTRO = -0.00005099
eigenvalues EBANDS = -2575.59331533
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.43993697 eV
energy without entropy = -411.43988598 energy(sigma->0) = -411.43991998
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8453
total energy-change (2. order) :-0.5985673E-02 (-0.5085480E-05)
number of electron 674.0000012 magnetization 0.0091544
augmentation part 200.2239319 magnetization 0.0122784
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.036623 electrons x Angstroem
Tr[quadrupol] -14349.052544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000039 eV
added-field ion interaction 2.154462 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13900E-01 rms(broyden)= 0.13899E-01
rms(prec ) = 0.15570E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9295
7.8884 3.3748 3.3748 2.0337 2.0337 1.8375 1.3674 1.3674 1.3918 1.3918
1.3780 0.9484 0.8490 0.8490 0.7004 0.7004 0.7881 0.6184 0.6184 0.6365
0.6167 0.4586 0.4586 0.0965 0.3832 0.3832 0.3533 0.1897 0.1897 0.1900
0.1605 0.1634 0.1640 0.1689 0.2970 0.2970 0.2453 0.2453 0.2664 0.2664
0.2744 0.2814 0.3028 0.2998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.80676019
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406014.18019291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68975748
PAW double counting = 61686.76032362 -60066.04308856
entropy T*S EENTRO = 0.00012795
eigenvalues EBANDS = -2576.89696903
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.44592265 eV
energy without entropy = -411.44605060 energy(sigma->0) = -411.44596530
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8522
total energy-change (2. order) :-0.6486399E-02 (-0.8650487E-05)
number of electron 674.0000012 magnetization 0.0177387
augmentation part 200.2251198 magnetization 0.0220462
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.035492 electrons x Angstroem
Tr[quadrupol] -14349.058124
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction 2.087966 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15304E-01 rms(broyden)= 0.15304E-01
rms(prec ) = 0.16860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8553
5.9171 3.3505 1.9532 1.6538 1.6538 1.5220 1.5220 1.0967 1.0967 1.2577
0.8702 0.8702 0.9619 0.9619 0.9940 0.8214 0.7340 0.6016 0.6016 0.5602
0.1069 0.4197 0.3991 0.3991 0.3529 0.1512 0.1642 0.1642 0.1695 0.1857
0.1997 0.3147 0.3002 0.2975 0.2825 0.2825 0.2431 0.2536 0.2656 0.2597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.74026660
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406013.51436790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.67529853
PAW double counting = 61685.34625411 -60064.63215018
entropy T*S EENTRO = 0.00003087
eigenvalues EBANDS = -2577.48509968
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.45240905 eV
energy without entropy = -411.45243992 energy(sigma->0) = -411.45241934
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9293
total energy-change (2. order) :-0.4907921E-02 (-0.1245294E-04)
number of electron 674.0000012 magnetization 0.0149003
augmentation part 200.2266976 magnetization 0.0110601
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.035497 electrons x Angstroem
Tr[quadrupol] -14349.051633
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction 2.088243 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17916E-01 rms(broyden)= 0.17915E-01
rms(prec ) = 0.19073E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8707
6.5197 3.4536 1.9859 1.7033 1.7033 1.5753 1.5753 1.0617 1.0617 1.2588
0.9140 0.9140 1.0573 1.0149 1.0149 0.7812 0.7670 0.6111 0.6111 0.5633
0.0961 0.4216 0.4216 0.4142 0.3703 0.1470 0.1644 0.1644 0.1694 0.1789
0.2001 0.3360 0.3094 0.3003 0.2858 0.2858 0.2429 0.2518 0.2696 0.2608
0.2608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.74054357
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406012.31484268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.66327072
PAW double counting = 61683.77806186 -60063.06550972
entropy T*S EENTRO = 0.00019907
eigenvalues EBANDS = -2578.67639838
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.45731697 eV
energy without entropy = -411.45751603 energy(sigma->0) = -411.45738332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8383
total energy-change (2. order) :-0.2552611E-02 (-0.6999261E-05)
number of electron 674.0000012 magnetization 0.0184991
augmentation part 200.2278561 magnetization 0.0133807
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.037827 electrons x Angstroem
Tr[quadrupol] -14349.030523
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction 2.225302 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15127E-01 rms(broyden)= 0.15126E-01
rms(prec ) = 0.15940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8789
6.6577 3.4845 2.0491 1.7271 1.7271 1.6217 1.6217 1.4011 1.0531 1.0531
1.0006 1.0006 1.0728 1.0728 1.0137 0.8063 0.7571 0.6271 0.6271 0.5742
0.4481 0.4481 0.0935 0.4110 0.4110 0.1449 0.1633 0.1633 0.1692 0.1770
0.1946 0.3633 0.3193 0.2429 0.3059 0.2501 0.2600 0.2600 0.2833 0.2833
0.2769 0.2970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.87759763
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406011.35225532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.66182837
PAW double counting = 61682.99897448 -60062.28435948
entropy T*S EENTRO = 0.00067412
eigenvalues EBANDS = -2579.77968797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.45986958 eV
energy without entropy = -411.46054370 energy(sigma->0) = -411.46009428
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7928
total energy-change (2. order) :-0.1862431E-02 (-0.4967457E-05)
number of electron 674.0000012 magnetization 0.0147881
augmentation part 200.2289907 magnetization 0.0078087
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.039171 electrons x Angstroem
Tr[quadrupol] -14349.017963
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000045 eV
added-field ion interaction 2.304363 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12816E-01 rms(broyden)= 0.12815E-01
rms(prec ) = 0.13512E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8830
6.7010 3.5146 2.3718 1.7304 1.7304 1.6404 1.6404 1.3986 1.0748 1.0748
1.0358 1.0358 1.0616 1.0616 1.0338 0.7736 0.7736 0.7323 0.5950 0.5950
0.4861 0.4861 0.1043 0.4319 0.4120 0.3689 0.1501 0.1636 0.1636 0.1688
0.1772 0.1916 0.3429 0.3135 0.2410 0.3013 0.2470 0.2814 0.2814 0.2586
0.2586 0.2721 0.2914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.95665596
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406010.53774582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65908282
PAW double counting = 61682.12806581 -60061.41338717
entropy T*S EENTRO = 0.00108529
eigenvalues EBANDS = -2580.67284750
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.46173201 eV
energy without entropy = -411.46281729 energy(sigma->0) = -411.46209377
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7296
total energy-change (2. order) :-0.1363567E-02 (-0.2532271E-05)
number of electron 674.0000012 magnetization 0.0125182
augmentation part 200.2295448 magnetization 0.0058374
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.039588 electrons x Angstroem
Tr[quadrupol] -14349.016752
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000046 eV
added-field ion interaction 2.328888 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11504E-01 rms(broyden)= 0.11503E-01
rms(prec ) = 0.12154E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8851
6.5405 3.5732 2.6924 1.6821 1.6821 1.6910 1.6910 1.3977 1.1168 1.1168
1.1278 1.1278 0.9590 0.9590 1.0300 0.8111 0.8111 0.7392 0.5795 0.5795
0.6331 0.5210 0.5210 0.1099 0.4281 0.4062 0.3633 0.1571 0.1653 0.1653
0.1690 0.1856 0.1856 0.3270 0.3121 0.2255 0.2990 0.2792 0.2792 0.2773
0.2472 0.2641 0.2566 0.2566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.98117956
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406010.11193191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65663764
PAW double counting = 61681.74280432 -60061.02778930
entropy T*S EENTRO = 0.00131028
eigenvalues EBANDS = -2581.12266477
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.46309558 eV
energy without entropy = -411.46440585 energy(sigma->0) = -411.46353233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7930
total energy-change (2. order) :-0.1093509E-02 (-0.4848239E-05)
number of electron 674.0000012 magnetization 0.0088926
augmentation part 200.2301604 magnetization 0.0027048
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.040865 electrons x Angstroem
Tr[quadrupol] -14349.010707
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000049 eV
added-field ion interaction 2.404026 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96618E-02 rms(broyden)= 0.96608E-02
rms(prec ) = 0.10265E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9123
6.1929 3.5503 2.5366 2.5366 1.7577 1.7577 1.4641 1.1561 1.1561 0.8826
0.8826 1.0164 1.0164 0.8904 0.8904 0.7921 0.7921 0.7456 0.6118 0.5380
0.4412 0.4412 0.1079 0.3954 0.1497 0.1650 0.1724 0.1906 0.1906 0.1827
0.3459 0.3175 0.3175 0.2787 0.2787 0.2492 0.2858 0.2858 0.2600 0.2694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.05631458
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406009.51027363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65527408
PAW double counting = 61681.16495353 -60060.45108341
entropy T*S EENTRO = 0.00184263
eigenvalues EBANDS = -2581.79857546
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.46418908 eV
energy without entropy = -411.46603171 energy(sigma->0) = -411.46480329
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8202
total energy-change (2. order) :-0.6832894E-03 (-0.5801436E-05)
number of electron 674.0000012 magnetization 0.0033821
augmentation part 200.2302695 magnetization -0.0014596
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.042892 electrons x Angstroem
Tr[quadrupol] -14348.989793
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000054 eV
added-field ion interaction 2.395273 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82386E-02 rms(broyden)= 0.82371E-02
rms(prec ) = 0.88624E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9162
6.1696 3.1423 3.1423 2.6189 2.0775 1.5409 1.5155 1.5155 1.1066 1.1066
0.8380 0.8380 0.9901 0.9901 0.8729 0.8072 0.8072 0.7494 0.6165 0.5453
0.1111 0.4444 0.4444 0.1417 0.3956 0.1628 0.1689 0.1728 0.1838 0.2131
0.3477 0.2303 0.2757 0.2757 0.3160 0.3160 0.2971 0.2884 0.2523 0.2709
0.2650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.04755705
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406008.79255897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65526406
PAW double counting = 61680.70157880 -60059.98930267
entropy T*S EENTRO = 0.00272047
eigenvalues EBANDS = -2582.50748971
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.46487237 eV
energy without entropy = -411.46759284 energy(sigma->0) = -411.46577920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7729
total energy-change (2. order) :-0.2705666E-03 (-0.4244942E-05)
number of electron 674.0000012 magnetization 0.0024270
augmentation part 200.2300321 magnetization -0.0008372
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.044842 electrons x Angstroem
Tr[quadrupol] -14348.967617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000059 eV
added-field ion interaction 2.370420 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76076E-02 rms(broyden)= 0.76060E-02
rms(prec ) = 0.82400E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9285
6.4710 3.5991 3.5991 2.4971 2.1488 1.6963 1.6963 1.4833 1.1217 1.1217
0.8083 0.8083 0.9409 0.9409 0.8364 0.8364 0.8484 0.7505 0.0091 0.6164
0.5441 0.4709 0.1005 0.4287 0.3961 0.1509 0.1644 0.1690 0.1728 0.1907
0.1907 0.3460 0.2933 0.2933 0.3155 0.3155 0.3034 0.2849 0.2452 0.2535
0.2711 0.2648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.02269924
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406008.17634926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65600570
PAW double counting = 61680.45535055 -60059.74413738
entropy T*S EENTRO = 0.00354030
eigenvalues EBANDS = -2583.09961070
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.46514294 eV
energy without entropy = -411.46868324 energy(sigma->0) = -411.46632304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5650
total energy-change (2. order) :-0.3597088E-06 (-0.5248778E-06)
number of electron 674.0000012 magnetization 0.0024270
augmentation part 200.2300321 magnetization -0.0008372
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.045277 electrons x Angstroem
Tr[quadrupol] -14348.964030
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000060 eV
added-field ion interaction 2.393396 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.04567418
Ewald energy TEWEN = 356145.46672529
-Hartree energ DENC = -406008.04916704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65615610
PAW double counting = 61680.39526000 -60059.68428003
entropy T*S EENTRO = 0.00368999
eigenvalues EBANDS = -2583.24983512
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.46514330 eV
energy without entropy = -411.46883329 energy(sigma->0) = -411.46637330
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.9793 2 -73.9712 3 -73.9772 4 -73.9728 5 -73.9677
6 -73.9610 7 -73.9664 8 -73.9719 9 -73.9744 10 -73.9749
11 -73.9787 12 -73.9656 13 -73.9758 14 -73.9758 15 -73.9776
16 -73.9740 17 -74.4896 18 -74.4883 19 -74.4749 20 -74.4622
21 -74.4769 22 -74.4712 23 -74.4733 24 -74.4866 25 -74.4640
26 -74.4688 27 -74.4627 28 -74.4687 29 -74.4996 30 -74.4853
31 -74.4772 32 -74.4772 33 -74.4465 34 -74.4184 35 -74.4654
36 -74.4611 37 -74.4593 38 -74.4582 39 -74.4646 40 -74.4612
41 -74.4430 42 -74.4462 43 -74.4389 44 -74.4458 45 -74.4450
46 -74.4634 47 -74.5074 48 -74.4505 49 -73.9173 50 -73.9409
51 -73.8969 52 -73.9734 53 -74.1004 54 -73.9278 55 -73.9243
56 -73.9537 57 -73.9511 58 -73.9364 59 -73.9391 60 -73.9865
61 -73.9542 62 -73.9205 63 -73.9302 64 -73.9570 65 -38.3070
66 -41.6806 67 -39.0687 68 -40.0049 69 -75.6053 70 -76.3860
71 -77.0382 72 -75.1880 73 -95.0664
E-fermi : -0.2892 XC(G=0): -5.0821 alpha+bet : -5.3803
Fermi energy: -0.2892135548
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.7365 1.00000
2 -21.0966 1.00000
3 -20.5398 1.00000
4 -18.8634 1.00000
5 -12.5238 1.00000
6 -9.9108 1.00000
7 -9.4691 1.00000
8 -8.6100 1.00000
9 -8.5400 1.00000
10 -8.0767 1.00000
11 -8.0743 1.00000
12 -8.0737 1.00000
13 -8.0673 1.00000
14 -8.0630 1.00000
15 -8.0611 1.00000
16 -7.4984 1.00000
17 -7.4084 1.00000
18 -7.3196 1.00000
19 -7.1401 1.00000
20 -7.1390 1.00000
21 -7.1364 1.00000
22 -7.0203 1.00000
23 -6.9955 1.00000
24 -6.9950 1.00000
25 -6.9902 1.00000
26 -6.9876 1.00000
27 -6.9857 1.00000
28 -6.9838 1.00000
29 -6.9822 1.00000
30 -6.9712 1.00000
31 -6.8372 1.00000
32 -6.5350 1.00000
33 -6.5340 1.00000
34 -6.5328 1.00000
35 -6.2568 1.00000
36 -6.2394 1.00000
37 -6.2385 1.00000
38 -6.2321 1.00000
39 -6.2277 1.00000
40 -6.2271 1.00000
41 -6.2250 1.00000
42 -6.2237 1.00000
43 -6.2230 1.00000
44 -6.2220 1.00000
45 -6.2212 1.00000
46 -6.2201 1.00000
47 -6.2179 1.00000
48 -6.2148 1.00000
49 -6.2136 1.00000
50 -6.1351 1.00000
51 -6.1302 1.00000
52 -6.1265 1.00000
53 -6.0816 1.00000
54 -6.0777 1.00000
55 -6.0713 1.00000
56 -6.0700 1.00000
57 -6.0654 1.00000
58 -6.0637 1.00000
59 -5.9318 1.00000
60 -5.8742 1.00000
61 -5.8659 1.00000
62 -5.8644 1.00000
63 -5.8622 1.00000
64 -5.8572 1.00000
65 -5.7494 1.00000
66 -5.7472 1.00000
67 -5.7448 1.00000
68 -5.7438 1.00000
69 -5.7392 1.00000
70 -5.7368 1.00000
71 -5.6309 1.00000
72 -5.4041 1.00000
73 -5.3981 1.00000
74 -5.3963 1.00000
75 -5.3948 1.00000
76 -5.3926 1.00000
77 -5.3890 1.00000
78 -5.3220 1.00000
79 -5.3112 1.00000
80 -5.2941 1.00000
81 -5.2546 1.00000
82 -5.2430 1.00000
83 -5.2425 1.00000
84 -5.2398 1.00000
85 -5.2395 1.00000
86 -5.2337 1.00000
87 -5.2042 1.00000
88 -5.2023 1.00000
89 -5.1958 1.00000
90 -5.1944 1.00000
91 -5.1926 1.00000
92 -5.1879 1.00000
93 -5.0663 1.00000
94 -4.8146 1.00000
95 -4.7998 1.00000
96 -4.7975 1.00000
97 -4.7914 1.00000
98 -4.7883 1.00000
99 -4.7870 1.00000
100 -4.7373 1.00000
101 -4.7349 1.00000
102 -4.7290 1.00000
103 -4.7280 1.00000
104 -4.7264 1.00000
105 -4.7255 1.00000
106 -4.7243 1.00000
107 -4.7237 1.00000
108 -4.7233 1.00000
109 -4.7214 1.00000
110 -4.7187 1.00000
111 -4.6964 1.00000
112 -4.6050 1.00000
113 -4.5843 1.00000
114 -4.5839 1.00000
115 -4.5814 1.00000
116 -4.5776 1.00000
117 -4.5766 1.00000
118 -4.3702 1.00000
119 -4.3093 1.00000
120 -4.3047 1.00000
121 -4.2955 1.00000
122 -4.2947 1.00000
123 -4.2918 1.00000
124 -4.2861 1.00000
125 -4.2839 1.00000
126 -4.2768 1.00000
127 -4.2102 1.00000
128 -4.1993 1.00000
129 -4.1913 1.00000
130 -4.1789 1.00000
131 -4.1545 1.00000
132 -4.1447 1.00000
133 -4.1386 1.00000
134 -4.1312 1.00000
135 -4.1301 1.00000
136 -4.1267 1.00000
137 -4.1120 1.00000
138 -4.0075 1.00000
139 -3.9831 1.00000
140 -3.9814 1.00000
141 -3.9783 1.00000
142 -3.9757 1.00000
143 -3.9727 1.00000
144 -3.9693 1.00000
145 -3.9680 1.00000
146 -3.9645 1.00000
147 -3.8569 1.00000
148 -3.8542 1.00000
149 -3.8240 1.00000
150 -3.7590 1.00000
151 -3.7558 1.00000
152 -3.7545 1.00000
153 -3.7511 1.00000
154 -3.7435 1.00000
155 -3.7185 1.00000
156 -3.6724 1.00000
157 -3.6641 1.00000
158 -3.6622 1.00000
159 -3.5226 1.00000
160 -3.5053 1.00000
161 -3.5015 1.00000
162 -3.4990 1.00000
163 -3.4949 1.00000
164 -3.4894 1.00000
165 -3.4697 1.00000
166 -3.4102 1.00000
167 -3.4092 1.00000
168 -3.3983 1.00000
169 -3.3951 1.00000
170 -3.3914 1.00000
171 -3.3865 1.00000
172 -3.3767 1.00000
173 -3.3465 1.00000
174 -3.3218 1.00000
175 -3.3207 1.00000
176 -3.3168 1.00000
177 -3.3138 1.00000
178 -3.3116 1.00000
179 -3.3088 1.00000
180 -3.3063 1.00000
181 -3.3054 1.00000
182 -3.3032 1.00000
183 -3.3009 1.00000
184 -3.2998 1.00000
185 -3.2958 1.00000
186 -3.2953 1.00000
187 -3.2895 1.00000
188 -3.2891 1.00000
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spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.88787
E6 (eV) : -20.0481
E8 (eV) : -17.8398
% E8 : 47.09
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65234 1353.65234 1353.65234
Ewald 391735.86653390949.01743************ -427.58258 -323.17673 139.32908
Hartree401907.62214401297.48348************ -282.07548 -223.46614 123.23562
E(xc) -2991.67913 -2992.40969 -3010.03541 -0.48077 -0.49803 0.14148
Local ************************811596.76032 696.72396 538.63817 -261.38086
n-local 306.22063 304.31775 249.06825 -1.54127 2.84082 0.85634
augment 3337.63786 3339.21271 3447.51065 0.54096 -0.66279 -0.63731
Kinetic 9875.03682 9878.96961 10144.23884 13.41922 4.31589 -6.93814
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.83424 -39.76985 -26.85228 0.03306 0.02226 -0.00081
-------------------------------------------------------------------------------------
Total -60.02409 -56.84157 4.00354 -0.96292 -1.98655 -5.39459
in kB -31.09590 -29.44718 2.07406 -0.49885 -1.02915 -2.79471
external pressure = -19.49 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.98416 6.35618 0.05854 -0.002775 0.007984 -0.202701
9.59833 8.75665 0.05837 0.000862 0.012571 -0.214141
8.21256 6.35607 0.05884 0.009931 0.003772 -0.182071
6.82671 8.75671 0.05867 0.011525 0.016779 -0.188752
12.36990 3.95563 0.05863 -0.007890 0.000482 -0.191241
10.98419 1.55539 0.05843 -0.002015 0.009957 -0.213645
9.59847 3.95573 0.05844 0.014001 0.001708 -0.208866
2.66886 1.55527 0.05828 -0.008017 -0.002345 -0.218748
15.14176 8.75668 0.05881 0.000042 0.015516 -0.180547
13.75577 6.35615 0.05872 -0.007776 0.008381 -0.191296
12.36987 8.75654 0.05872 -0.007451 0.006190 -0.188296
5.44071 6.35614 0.05853 0.002406 0.003167 -0.201897
8.21256 1.55529 0.05847 0.009225 0.003770 -0.206710
6.82673 3.95566 0.05887 0.006859 -0.000887 -0.176784
5.44071 1.55530 0.05873 0.003156 0.002665 -0.187145
4.05477 3.95562 0.05873 -0.002311 -0.001792 -0.187126
12.36999 7.15602 2.32802 -0.003846 -0.005139 0.162964
10.98411 4.75564 2.32803 -0.002810 -0.003047 0.174901
9.59827 7.15638 2.32815 -0.005684 0.020560 0.168741
13.75664 4.75589 2.32858 0.046239 0.002019 0.190474
10.98396 9.55635 2.32817 -0.014900 -0.012512 0.175152
4.05504 2.35561 2.32835 0.013039 0.008531 0.183937
8.21259 9.55644 2.32764 0.017627 -0.013601 0.146533
12.37058 2.35556 2.32811 0.042620 0.004099 0.173172
8.21176 4.75610 2.32878 -0.040429 0.033143 0.204175
6.82602 7.15552 2.32874 -0.029608 -0.039439 0.212776
5.44038 4.75605 2.32963 -0.011832 0.012090 0.265061
15.14205 7.15515 2.32891 0.022871 -0.062397 0.218532
9.59819 2.35545 2.32790 0.002613 -0.003667 0.159312
13.75584 9.55629 2.32810 -0.007572 -0.020202 0.173092
6.82598 2.35555 2.32848 -0.046803 0.008934 0.189135
16.52757 9.55531 2.32869 0.006239 -0.078204 0.218917
5.44208 3.15143 4.59655 0.006371 0.004886 0.000541
4.05834 5.54916 4.59904 -0.069111 -0.027273 -0.147226
2.67115 3.15054 4.58693 -0.007114 -0.002866 0.026577
12.36747 5.54589 4.58009 0.003451 -0.002890 0.034824
6.82854 0.75012 4.58209 0.019384 0.016961 0.054347
10.98246 7.94792 4.58297 -0.003389 -0.002353 0.040774
4.05281 0.74795 4.58144 0.005780 0.002470 0.034408
13.75432 7.95093 4.58077 0.004935 0.008201 0.046913
9.59641 5.54583 4.58339 0.004474 -0.039052 0.072230
8.21223 3.15143 4.58366 0.031683 -0.016703 0.042285
6.82277 5.55100 4.59983 0.012864 -0.004435 0.003358
10.98273 3.14634 4.58298 -0.023434 0.027835 0.084961
8.21051 7.94926 4.58228 0.006097 0.019691 0.031452
1.27916 0.74903 4.57923 0.001425 0.008562 0.049657
5.43937 7.94404 4.59310 0.031229 -0.101891 0.191249
9.59903 0.75139 4.58068 -0.017908 0.008948 0.054104
6.84337 3.92717 6.89461 0.016840 -0.057641 0.077537
5.43938 1.52600 6.88246 -0.014023 0.065050 -0.001952
4.04130 3.92453 6.89309 -0.054308 -0.118505 -0.313794
8.21240 1.53525 6.89280 -0.010139 0.096112 0.229749
5.43532 6.35299 6.90455 -0.060153 -0.234883 0.012490
15.13097 8.75514 6.87994 0.016101 -0.017512 0.032171
13.73169 6.34858 6.87371 -0.022749 0.001395 -0.110473
12.36380 8.74210 6.88664 -0.002391 0.010606 -0.028474
2.66321 1.53133 6.88283 0.024955 0.045484 0.003639
12.35958 3.93818 6.88437 0.035442 -0.004883 -0.001600
10.98378 1.53934 6.88978 0.006538 -0.007202 -0.049148
9.60392 3.93749 6.90201 -0.163715 -0.067545 0.377820
9.59710 8.73837 6.88740 0.002022 -0.007518 -0.014467
8.23066 6.34545 6.89340 -0.035737 0.057822 -0.200649
6.83376 8.74955 6.88420 -0.010872 -0.005986 0.014616
10.98135 6.34049 6.89007 -0.014266 -0.002244 -0.034215
8.45673 3.26755 9.23676 1.328563 0.392584 1.620541
8.13846 5.48512 9.06127 1.692641 0.911221 -6.969956
5.61932 4.93070 9.43357 0.350203 -0.776213 0.466714
5.13219 6.33112 9.42071 -0.596073 -0.032960 0.114504
8.00657 5.30863 9.90845 1.007384 3.475240 6.146593
4.82153 5.44312 9.11947 -0.489944 1.801327 -1.099305
8.88569 3.52902 10.62791 0.701484 -5.723624 -2.238666
6.27105 4.64677 10.68504 0.339567 -4.425359 4.453168
7.77148 4.34373 11.16556 -4.061643 4.786056 -2.984200
-----------------------------------------------------------------------------------
total drift: 0.003800 -0.007135 0.007125
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -449.3530174745 eV
energy without entropy= -449.3567074619 energy(sigma->0) = -449.35424747
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.217 7.203 7.797
2 0.377 0.217 7.203 7.797
3 0.376 0.217 7.203 7.796
4 0.376 0.217 7.203 7.797
5 0.376 0.217 7.204 7.797
6 0.377 0.216 7.205 7.798
7 0.377 0.217 7.204 7.798
8 0.376 0.217 7.204 7.797
9 0.376 0.217 7.203 7.797
10 0.376 0.217 7.204 7.797
11 0.377 0.217 7.203 7.797
12 0.377 0.217 7.203 7.797
13 0.376 0.217 7.204 7.797
14 0.376 0.217 7.203 7.797
15 0.376 0.217 7.203 7.797
16 0.376 0.217 7.203 7.797
17 0.367 0.277 7.197 7.841
18 0.367 0.277 7.197 7.841
19 0.367 0.276 7.199 7.842
20 0.366 0.276 7.200 7.842
21 0.367 0.276 7.199 7.842
22 0.366 0.276 7.199 7.841
23 0.367 0.277 7.199 7.842
24 0.367 0.277 7.197 7.841
25 0.366 0.276 7.200 7.842
26 0.366 0.275 7.199 7.841
27 0.366 0.275 7.199 7.839
28 0.366 0.276 7.199 7.841
29 0.367 0.277 7.196 7.840
30 0.367 0.277 7.198 7.842
31 0.367 0.276 7.198 7.841
32 0.367 0.276 7.199 7.842
33 0.365 0.272 7.197 7.833
34 0.365 0.271 7.201 7.836
35 0.365 0.273 7.195 7.833
36 0.365 0.273 7.197 7.835
37 0.365 0.273 7.197 7.835
38 0.365 0.272 7.197 7.834
39 0.365 0.273 7.196 7.834
40 0.365 0.273 7.197 7.836
41 0.365 0.272 7.199 7.836
42 0.366 0.272 7.198 7.835
43 0.365 0.272 7.197 7.834
44 0.366 0.273 7.199 7.837
45 0.365 0.272 7.200 7.837
46 0.366 0.273 7.197 7.836
47 0.366 0.275 7.188 7.830
48 0.366 0.273 7.198 7.837
49 0.370 0.213 7.216 7.799
50 0.375 0.214 7.203 7.792
51 0.363 0.206 7.220 7.788
52 0.374 0.218 7.199 7.790
53 0.358 0.223 7.192 7.774
54 0.375 0.214 7.206 7.795
55 0.373 0.211 7.212 7.796
56 0.376 0.215 7.201 7.792
57 0.375 0.215 7.201 7.791
58 0.375 0.214 7.203 7.792
59 0.375 0.214 7.202 7.792
60 0.374 0.220 7.197 7.791
61 0.376 0.215 7.201 7.792
62 0.380 0.218 7.215 7.812
63 0.375 0.214 7.205 7.793
64 0.376 0.215 7.201 7.792
65 0.680 0.158 0.061 0.898
66 1.264 0.890 0.457 2.611
67 1.170 0.857 0.397 2.424
68 1.163 0.624 0.349 2.135
69 0.143 0.673 0.000 0.816
70 0.150 0.636 0.000 0.785
71 0.155 0.624 0.000 0.780
72 0.155 0.622 0.000 0.778
73 0.517 0.658 0.107 1.282
--------------------------------------------------
tot 29.10 21.43 462.23 512.76
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 -0.000 0.000 0.000
2 -0.000 -0.000 0.000 0.000
3 0.000 -0.000 0.000 0.000
4 -0.000 -0.000 0.000 0.000
5 -0.000 -0.000 0.000 -0.000
6 -0.000 -0.000 0.000 0.000
7 0.000 -0.000 0.000 0.000
8 -0.000 -0.000 0.000 0.000
9 -0.000 -0.000 0.000 0.000
10 -0.000 -0.000 0.000 0.000
11 -0.000 -0.000 0.000 0.000
12 -0.000 -0.000 0.000 0.000
13 -0.000 -0.000 0.000 0.000
14 0.000 -0.000 0.000 0.000
15 -0.000 -0.000 0.000 0.000
16 -0.000 -0.000 0.000 0.000
17 0.000 -0.000 0.000 0.000
18 0.000 -0.000 0.000 0.000
19 0.000 -0.000 0.000 0.000
20 -0.000 -0.000 0.000 0.000
21 0.000 -0.000 0.000 0.000
22 -0.000 0.000 0.000 0.000
23 0.000 0.000 0.000 0.000
24 -0.000 -0.000 0.000 0.000
25 0.000 0.000 0.000 0.000
26 0.000 -0.000 0.000 0.000
27 0.000 0.000 0.000 0.000
28 -0.000 -0.000 -0.000 -0.000
29 0.000 -0.000 0.000 0.000
30 0.000 -0.000 0.000 0.000
31 0.000 0.000 0.000 0.000
32 0.000 -0.000 0.000 0.000
33 0.000 0.000 0.000 0.000
34 0.000 0.000 0.000 0.000
35 0.000 0.000 0.000 0.000
36 0.000 0.000 0.000 0.000
37 0.000 0.000 0.000 0.000
38 0.000 0.000 0.000 0.000
39 0.000 0.000 0.000 0.000
40 0.000 0.000 0.000 0.000
41 0.000 0.000 0.000 0.000
42 0.000 0.000 0.000 0.000
43 0.000 0.000 0.000 0.000
44 0.000 0.000 0.000 0.000
45 0.000 0.000 0.000 0.000
46 0.000 0.000 0.000 0.000
47 0.000 0.000 0.000 0.000
48 0.000 0.000 0.000 0.000
49 0.000 0.000 0.000 0.000
50 0.000 0.000 0.000 0.000
51 0.000 0.000 0.000 0.000
52 0.000 0.000 0.000 0.000
53 -0.000 0.000 -0.000 -0.000
54 0.000 0.000 0.000 0.000
55 0.000 0.000 0.000 0.000
56 0.000 0.000 0.000 0.000
57 0.000 0.000 0.000 0.000
58 0.000 0.000 0.000 0.000
59 0.000 0.000 0.000 0.000
60 -0.000 0.000 0.000 0.000
61 0.000 0.000 0.000 0.000
62 -0.000 0.000 -0.000 -0.000
63 0.000 0.000 0.000 0.000
64 0.000 0.000 0.000 0.000
65 0.000 0.000 0.000 0.000
66 0.000 0.000 -0.000 0.000
67 0.000 0.000 -0.000 0.000
68 0.000 -0.000 -0.000 -0.000
69 -0.000 -0.000 0.000 -0.000
70 -0.000 -0.000 0.000 -0.000
71 0.000 0.000 0.000 0.000
72 -0.000 -0.000 0.000 -0.000
73 -0.000 0.000 0.000 0.000
--------------------------------------------------
tot 0.00 -0.00 0.00 0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 8085.964
User time (sec): 6589.929
System time (sec): 1496.036
Elapsed time (sec): 8089.914
Maximum memory used (kb): 220156.
Average memory used (kb): N/A
Minor page faults: 230241
Major page faults: 0
Voluntary context switches: 4124