./iterations/neb0_image04_iter7_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
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 03:50:07
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 2 2.77 12 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 5 2.77 12 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 13 2.77 8 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 12 2.77 10 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 41 2.77 21 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 35 2.77 28 2.77 27 2.77 22 2.77 24 2.77 17 2.77 18 2.77
34 2.77 16 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 22 2.77
30 2.77 11 2.78 2 2.78 15 2.78
22 0.243 0.245 0.080- 35 2.76 39 2.77 31 2.77 24 2.77 20 2.77 27 2.77 21 2.77 23 2.77
33 2.77 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 2.76 35 2.77 22 2.77 20 2.77 23 2.77 18 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
43 2.78 14 2.78 3 2.78 7 2.78
26 0.243 0.745 0.080- 45 2.76 47 2.77 25 2.77 27 2.77 28 2.77 32 2.77 19 2.77 23 2.77
43 2.78 12 2.78 3 2.78 4 2.78
27 0.243 0.495 0.080- 28 2.77 20 2.77 34 2.77 26 2.77 25 2.77 22 2.77 31 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
34 2.78 12 2.78 10 2.78 9 2.78
29 0.743 0.245 0.080- 44 2.76 42 2.76 48 2.76 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 21 2.77 25 2.77 33 2.77 29 2.77
30 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
47 2.78 9 2.78 4 2.78 6 2.78
33 0.327 0.328 0.158- 34 2.77 43 2.77 42 2.77 35 2.77 31 2.77 37 2.77 22 2.77 27 2.78
39 2.78 51 2.80 49 2.80 50 2.80
34 0.077 0.578 0.158- 47 2.76 43 2.77 33 2.77 27 2.77 35 2.77 20 2.77 40 2.78 36 2.78
28 2.78 55 2.80 53 2.80 51 2.81
35 0.077 0.328 0.158- 22 2.76 24 2.77 20 2.77 36 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 48 2.77 40 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 45 2.77 40 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 44 2.77 19 2.77 36 2.77 38 2.77 43 2.77
45 2.77 62 2.80 64 2.80 60 2.82
42 0.577 0.328 0.158- 31 2.76 29 2.76 41 2.77 25 2.77 44 2.77 33 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 2.77 33 2.77 45 2.77 27 2.77 42 2.77 41 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 42 2.77 36 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 2.76 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 32 2.78
48 2.78 54 2.80 63 2.80 53 2.80
48 0.827 0.078 0.158- 32 2.76 30 2.76 29 2.76 44 2.77 46 2.77 37 2.77 42 2.77 40 2.77
47 2.78 54 2.80 59 2.80 52 2.81
49 0.413 0.409 0.237- 52 2.75 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 51 2.78 57 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 33 2.80 55 2.80 53 2.80 49 2.80
34 2.81
52 0.661 0.160 0.237- 54 2.75 49 2.75 56 2.77 59 2.77 50 2.77 60 2.77 37 2.81 48 2.81
42 2.82
53 0.160 0.662 0.238- 68 2.54 63 2.78 54 2.78 55 2.79 62 2.79 51 2.80 34 2.80 49 2.80
47 2.80 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 2.80 40 2.80
51 2.80
56 0.660 0.911 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 0.161 0.160 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 2.80 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 2.77 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 2.29 64 2.75 61 2.76 60 2.77 63 2.78 49 2.79 53 2.79 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 2.78 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 2.80 36 2.81
38 2.81
65 0.592 0.341 0.318- 71 1.46 66 2.25 60 2.69
66 0.449 0.572 0.310- 69 0.91 65 2.25 62 2.29
67 0.252 0.511 0.325- 70 1.04 72 1.43 68 1.52
68 0.132 0.661 0.325- 70 1.02 67 1.52 53 2.54
69 0.445 0.558 0.341- 66 0.91
70 0.149 0.566 0.313- 68 1.02 67 1.04
71 0.622 0.362 0.366- 65 1.46
72 0.317 0.482 0.369- 67 1.43
73 0.475 0.454 0.386-
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)
0.659783880 0.662037410 0.001944170
0.409781780 0.912050450 0.001935270
0.409809230 0.662021970 0.001959590
0.159792870 0.912059920 0.001951510
0.909779830 0.412013640 0.001949390
0.909788260 0.162035930 0.001937980
0.659813720 0.412026290 0.001939000
0.159778710 0.162015510 0.001931010
0.909776970 0.912055890 0.001958570
0.909770350 0.662034380 0.001953390
0.659766640 0.912034460 0.001953660
0.159789010 0.662030700 0.001943750
0.659810010 0.162020010 0.001940360
0.409814740 0.412017240 0.001961500
0.409793220 0.162021040 0.001953910
0.159787700 0.412011210 0.001954340
0.743134500 0.745329080 0.080162960
0.743132290 0.495329830 0.080164840
0.493106510 0.745385590 0.080169510
0.993222200 0.495365140 0.080191010
0.493116670 0.995318840 0.080171070
0.243139220 0.245381400 0.080179950
0.243161590 0.995330500 0.080144780
0.993194070 0.245373930 0.080168300
0.493012210 0.495403880 0.080200840
0.243106520 0.745250970 0.080200460
0.243067390 0.495389530 0.080245590
0.993248880 0.745193330 0.080208250
0.743114650 0.245355420 0.080157430
0.743142020 0.995309240 0.080167930
0.493034380 0.245373710 0.080186100
0.993221250 0.995159250 0.080198860
0.326785930 0.328261650 0.158197450
0.077095150 0.577956190 0.158246350
0.076918980 0.328166790 0.157879410
0.826758620 0.577644090 0.157641450
0.576906990 0.078173050 0.157711910
0.576744100 0.827812460 0.157740240
0.326657920 0.077933930 0.157686100
0.826604580 0.828130130 0.157665020
0.576834220 0.577605500 0.157762530
0.576692880 0.328238580 0.157756160
0.326387850 0.578172540 0.158304220
0.826786910 0.327751720 0.157750250
0.326650590 0.827968180 0.157714870
0.076426040 0.078054200 0.157614120
0.077030990 0.827341560 0.158118490
0.826707960 0.078296890 0.157667540
0.412825980 0.409018470 0.237307070
0.411169370 0.159020920 0.236880610
0.160212360 0.408694940 0.237180300
0.660791770 0.160016750 0.237298830
0.159541320 0.661555360 0.237601240
0.908928010 0.911853450 0.236806920
0.908001450 0.661246910 0.236556350
0.659983400 0.910528850 0.237018680
0.160523460 0.159555050 0.236894820
0.909791200 0.410199910 0.236946580
0.910602650 0.160350240 0.237120480
0.661146500 0.410077200 0.237654430
0.410634410 0.910129170 0.237048440
0.411932530 0.660948990 0.237223900
0.160797350 0.911284420 0.236946830
0.660343020 0.660405980 0.237135510
0.592400700 0.340710620 0.318333360
0.448745930 0.571859220 0.310322940
0.252167560 0.511394630 0.324929560
0.131881210 0.660643080 0.324512060
0.445010790 0.557825010 0.341058260
0.149491500 0.565686760 0.313278870
0.622271270 0.362085160 0.365575720
0.316939980 0.482169610 0.369049230
0.475249530 0.453815540 0.385558970
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)
0.65978388 0.66203741 0.00194417
0.40978178 0.91205045 0.00193527
0.40980923 0.66202197 0.00195959
0.15979287 0.91205992 0.00195151
0.90977983 0.41201364 0.00194939
0.90978826 0.16203593 0.00193798
0.65981372 0.41202629 0.00193900
0.15977871 0.16201551 0.00193101
0.90977697 0.91205589 0.00195857
0.90977035 0.66203438 0.00195339
0.65976664 0.91203446 0.00195366
0.15978901 0.66203070 0.00194375
0.65981001 0.16202001 0.00194036
0.40981474 0.41201724 0.00196150
0.40979322 0.16202104 0.00195391
0.15978770 0.41201121 0.00195434
0.74313450 0.74532908 0.08016296
0.74313229 0.49532983 0.08016484
0.49310651 0.74538559 0.08016951
0.99322220 0.49536514 0.08019101
0.49311667 0.99531884 0.08017107
0.24313922 0.24538140 0.08017995
0.24316159 0.99533050 0.08014478
0.99319407 0.24537393 0.08016830
0.49301221 0.49540388 0.08020084
0.24310652 0.74525097 0.08020046
0.24306739 0.49538953 0.08024559
0.99324888 0.74519333 0.08020825
0.74311465 0.24535542 0.08015743
0.74314202 0.99530924 0.08016793
0.49303438 0.24537371 0.08018610
0.99322125 0.99515925 0.08019886
0.32678593 0.32826165 0.15819745
0.07709515 0.57795619 0.15824635
0.07691898 0.32816679 0.15787941
0.82675862 0.57764409 0.15764145
0.57690699 0.07817305 0.15771191
0.57674410 0.82781246 0.15774024
0.32665792 0.07793393 0.15768610
0.82660458 0.82813013 0.15766502
0.57683422 0.57760550 0.15776253
0.57669288 0.32823858 0.15775616
0.32638785 0.57817254 0.15830422
0.82678691 0.32775172 0.15775025
0.32665059 0.82796818 0.15771487
0.07642604 0.07805420 0.15761412
0.07703099 0.82734156 0.15811849
0.82670796 0.07829689 0.15766754
0.41282598 0.40901847 0.23730707
0.41116937 0.15902092 0.23688061
0.16021236 0.40869494 0.23718030
0.66079177 0.16001675 0.23729883
0.15954132 0.66155536 0.23760124
0.90892801 0.91185345 0.23680692
0.90800145 0.66124691 0.23655635
0.65998340 0.91052885 0.23701868
0.16052346 0.15955505 0.23689482
0.90979120 0.41019991 0.23694658
0.91060265 0.16035024 0.23712048
0.66114650 0.41007720 0.23765443
0.41063441 0.91012917 0.23704844
0.41193253 0.66094899 0.23722390
0.16079735 0.91128442 0.23694683
0.66034302 0.66040598 0.23713551
0.59240070 0.34071062 0.31833336
0.44874593 0.57185922 0.31032294
0.25216756 0.51139463 0.32492956
0.13188121 0.66064308 0.32451206
0.44501079 0.55782501 0.34105826
0.14949150 0.56568676 0.31327887
0.62227127 0.36208516 0.36557572
0.31693998 0.48216961 0.36904923
0.47524953 0.45381554 0.38555897
position of ions in cartesian coordinates (Angst):
10.98492764 6.35657615 0.05648283
9.59911420 8.75708540 0.05622426
8.21339842 6.35642790 0.05693082
6.82756496 8.75717633 0.05669607
12.37061342 3.95596388 0.05663448
10.98496821 1.55579385 0.05630299
9.59933459 3.95608533 0.05633263
2.66957508 1.55559778 0.05610050
15.14254039 8.75713764 0.05690118
13.75648552 6.35654706 0.05675069
12.37058238 8.75693187 0.05675854
5.44149795 6.35651172 0.05647063
8.21339641 1.55564099 0.05637214
6.82757105 3.95599844 0.05698631
5.44149129 1.55565088 0.05676580
4.05551315 3.95594054 0.05677829
12.37075064 7.15630414 2.32892739
10.98486806 4.75592729 2.32898200
9.59902890 7.15684672 2.32911768
13.75778531 4.75626632 2.32974231
10.98463375 9.55658986 2.32916300
4.05591917 2.35603839 2.32942099
8.21347173 9.55670182 2.32839921
12.37165993 2.35596667 2.32908253
8.21222256 4.75663828 2.33002789
6.82655807 7.15555416 2.33001685
5.44103010 4.75650050 2.33132799
15.14299092 7.15500073 2.33024317
9.59895211 2.35578894 2.32876673
13.75658627 9.55649769 2.32907178
6.82643887 2.35596456 2.32959966
16.52835790 9.55505755 2.32997037
5.44274421 3.15181611 4.59601758
4.05861675 5.54926727 4.59743824
2.67196879 3.15090531 4.58677775
12.36832961 5.54627064 4.57986444
6.82945769 0.75058137 4.58191147
10.98323953 7.94827129 4.58273453
4.05364604 0.74828545 4.58116163
13.75517836 7.95132141 4.58054921
9.59722918 5.54590011 4.58338211
8.21330937 3.15159460 4.58319704
6.82369899 5.55134457 4.59911951
10.98337767 3.14692000 4.58302534
8.21134134 7.94976644 4.58199747
1.28001724 0.74944023 4.57907044
5.44036048 7.94374993 4.59372360
9.59966224 0.75177042 4.58062242
6.84433284 3.92720564 6.89434290
5.44011752 1.52684512 6.88195321
4.04183774 3.92409926 6.89065992
8.21317612 1.53640662 6.89410351
5.43611682 6.35194773 6.90288925
15.13200584 8.75519390 6.87981233
13.73250861 6.34898614 6.87253267
12.36463931 8.74247571 6.88596447
2.66419262 1.53197359 6.88236604
12.36068516 3.93854928 6.88386979
10.98465273 1.53960863 6.88892201
9.60330631 3.93737108 6.90443454
9.59791670 8.73863816 6.88682907
8.23099122 6.34612565 6.89192661
6.83440259 8.74973034 6.88387706
10.98208302 6.34091192 6.88935867
8.45659849 3.27134535 9.24835210
8.14527307 5.49072700 9.01563008
5.63064622 4.91017405 9.43998763
5.12439480 6.34318844 9.42785824
8.02606402 5.35597702 9.90856527
4.79325279 5.43146190 9.10150697
8.90625915 3.47657377 10.62085664
6.18676408 4.62956896 10.72177048
7.78474668 4.35732633 11.20141826
--------------------------------------------------------------------------------------------------------
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 4594 (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) : 0.4230533E+04 (-0.2538550E+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 -0.000354 electrons x Angstroem
Tr[quadrupol] -14338.391102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010876 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66321354
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -406439.51851517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.16147662
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00021788
eigenvalues EBANDS = 2483.91727536
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4230.53316169 eV
energy without entropy = 4230.53337956 energy(sigma->0) = 4230.53323431
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.4330258E+04 (-0.3926856E+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 -0.000354 electrons x Angstroem
Tr[quadrupol] -14338.391102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010876 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66321354
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -406439.51851517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.16147662
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00186213
eigenvalues EBANDS = -1846.33877392
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.72453184 eV
energy without entropy = -99.72266971 energy(sigma->0) = -99.72391113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3238479E+03 (-0.3025148E+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 -0.000354 electrons x Angstroem
Tr[quadrupol] -14338.391102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010876 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66321354
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -406439.51851517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.16147662
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01678925
eigenvalues EBANDS = -2170.20530712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.57241366 eV
energy without entropy = -423.58920291 energy(sigma->0) = -423.57801007
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10872
total energy-change (2. order) :-0.8802586E+01 (-0.8680347E+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 -0.000354 electrons x Angstroem
Tr[quadrupol] -14338.391102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010876 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66321354
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -406439.51851517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.16147662
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01533775
eigenvalues EBANDS = -2179.00644179
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.37499983 eV
energy without entropy = -432.39033758 energy(sigma->0) = -432.38011242
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10928
total energy-change (2. order) :-0.2920920E+00 (-0.2912766E+00)
number of electron 674.0000010 magnetization 69.8866395
augmentation part 188.1632097 magnetization 53.4026242
DIPCOR: dipole corrections for dipol
direction 3 min pos 233,
dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem
Tr[quadrupol] -14338.391102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010876 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98161E+01 rms(broyden)= 0.98157E+01
rms(prec ) = 0.99009E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66321354
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -406439.51851517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.16147662
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01567991
eigenvalues EBANDS = -2179.29887593
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.66709181 eV
energy without entropy = -432.68277172 energy(sigma->0) = -432.67231845
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9682
total energy-change (2. order) : 0.3045894E+02 (-0.1054281E+02)
number of electron 674.0000011 magnetization 68.1405790
augmentation part 200.6573107 magnetization 52.3576464
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 1.392973 electrons x Angstroem
Tr[quadrupol] -14323.922541
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.056767 eV
added-field ion interaction 2.980635 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84286E+01 rms(broyden)= 0.84274E+01
rms(prec ) = 0.96312E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6936
0.6936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.57620588
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -405559.38021185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90268472
PAW double counting = 51904.31503362 -50196.67435598
entropy T*S EENTRO = -0.01844014
eigenvalues EBANDS = -2945.38707284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.20815106 eV
energy without entropy = -402.18971092 energy(sigma->0) = -402.20200434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11510
total energy-change (2. order) :-0.4876595E+03 (-0.4624974E+02)
number of electron 674.0000009 magnetization 66.8831910
augmentation part 180.8212672 magnetization 52.2727549
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -7.491263 electrons x Angstroem
Tr[quadrupol] -14334.498773
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.641794 eV
added-field ion interaction -284.243982 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16655E+02 rms(broyden)= 0.16654E+02
rms(prec ) = 0.22599E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4360
0.7925 0.0795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1067.76656199
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -406329.27854616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.64952543
PAW double counting = 54302.51067994 -52613.32966102
entropy T*S EENTRO = -0.00416120
eigenvalues EBANDS = -2347.64002630
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -889.86762181 eV
energy without entropy = -889.86346061 energy(sigma->0) = -889.86623475
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9976
total energy-change (2. order) : 0.4032243E+03 (-0.8246881E+01)
number of electron 674.0000011 magnetization 63.4007079
augmentation part 193.2813745 magnetization 51.4596206
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.963748 electrons x Angstroem
Tr[quadrupol] -14342.664886
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027173 eV
added-field ion interaction -27.941465 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93718E+01 rms(broyden)= 0.93715E+01
rms(prec ) = 0.10627E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5348
1.1850 0.2711 0.1484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.68370022
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -406310.56579599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.65094298
PAW double counting = 55869.95587842 -54200.44959414
entropy T*S EENTRO = -0.00024863
eigenvalues EBANDS = -2200.37617849
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -486.64329012 eV
energy without entropy = -486.64304149 energy(sigma->0) = -486.64320724
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10352
total energy-change (2. order) :-0.7249566E+02 (-0.7814201E+01)
number of electron 674.0000010 magnetization 59.9059361
augmentation part 195.8119326 magnetization 44.7958775
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -3.623240 electrons x Angstroem
Tr[quadrupol] -14323.584602
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.384063 eV
added-field ion interaction -126.667626 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10712E+02 rms(broyden)= 0.10712E+02
rms(prec ) = 0.15054E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7128
1.8969 0.5677 0.2825 0.1043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1226.60064805
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -405695.45522195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.77623998
PAW double counting = 59466.44281527 -57832.89042656
entropy T*S EENTRO = -0.01186073
eigenvalues EBANDS = -2760.05914603
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -559.13894645 eV
energy without entropy = -559.12708572 energy(sigma->0) = -559.13499287
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10551
total energy-change (2. order) : 0.1655998E+03 (-0.5337508E+01)
number of electron 674.0000011 magnetization 58.5317100
augmentation part 198.5908972 magnetization 45.1103389
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -4.039390 electrons x Angstroem
Tr[quadrupol] -14369.375498
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.477354 eV
added-field ion interaction -177.372335 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49012E+01 rms(broyden)= 0.49009E+01
rms(prec ) = 0.67268E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6648
1.8243 0.5657 0.5657 0.2619 0.1064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1175.80264922
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -406664.19626773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.10485007
PAW double counting = 62317.94043264 -60697.71937855
entropy T*S EENTRO = -0.02277654
eigenvalues EBANDS = -1567.90665593
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.53914130 eV
energy without entropy = -393.51636476 energy(sigma->0) = -393.53154912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10373
total energy-change (2. order) : 0.2438818E+02 (-0.2131825E+01)
number of electron 674.0000011 magnetization 57.2770842
augmentation part 199.4738227 magnetization 39.6022130
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -3.473722 electrons x Angstroem
Tr[quadrupol] -14374.150292
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.353020 eV
added-field ion interaction -162.897814 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30784E+01 rms(broyden)= 0.30782E+01
rms(prec ) = 0.33441E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6473
1.9091 0.6327 0.6327 0.1063 0.3663 0.2365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1190.40150465
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -406700.36340333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.90978725
PAW double counting = 61909.53108857 -60285.31996623
entropy T*S EENTRO = 0.01291493
eigenvalues EBANDS = -1527.78089717
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.15096582 eV
energy without entropy = -369.16388075 energy(sigma->0) = -369.15527079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10351
total energy-change (2. order) : 0.4152111E+01 (-0.9623492E+00)
number of electron 674.0000011 magnetization 56.0921448
augmentation part 201.2815936 magnetization 40.0494970
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -1.580913 electrons x Angstroem
Tr[quadrupol] -14364.298132
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.073118 eV
added-field ion interaction -69.418961 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23063E+01 rms(broyden)= 0.23058E+01
rms(prec ) = 0.27041E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6396
2.0359 0.5926 0.5926 0.5217 0.1063 0.2627 0.3657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1284.16025869
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -406405.50093590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.39870997
PAW double counting = 61958.10332289 -60339.04669767
entropy T*S EENTRO = -0.00247311
eigenvalues EBANDS = -1903.56904528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.99885489 eV
energy without entropy = -364.99638178 energy(sigma->0) = -364.99803052
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10347
total energy-change (2. order) : 0.6693292E+00 (-0.4679051E+00)
number of electron 674.0000011 magnetization 55.1825884
augmentation part 201.1712821 magnetization 39.2201089
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -1.076713 electrons x Angstroem
Tr[quadrupol] -14359.493784
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033916 eV
added-field ion interaction -47.279193 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16373E+01 rms(broyden)= 0.16372E+01
rms(prec ) = 0.17543E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6141
2.0370 0.6672 0.6672 0.1063 0.4340 0.4340 0.2507 0.3162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.33922858
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -406317.76665850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.36961958
PAW double counting = 62120.72064318 -60503.96390741
entropy T*S EENTRO = -0.01552265
eigenvalues EBANDS = -2008.47093396
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.32952567 eV
energy without entropy = -364.31400302 energy(sigma->0) = -364.32435145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10286
total energy-change (2. order) :-0.2121579E+01 (-0.1970532E+00)
number of electron 674.0000011 magnetization 54.1660605
augmentation part 201.0311915 magnetization 38.0732033
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.729077 electrons x Angstroem
Tr[quadrupol] -14355.854471
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015551 eV
added-field ion interaction -27.663646 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14634E+01 rms(broyden)= 0.14634E+01
rms(prec ) = 0.15452E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6016
2.0099 0.7280 0.7280 0.4849 0.4849 0.1063 0.3587 0.2571 0.2571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.97314118
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -406251.80425782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.29417686
PAW double counting = 62016.20834318 -60398.96662628
entropy T*S EENTRO = -0.00814273
eigenvalues EBANDS = -2094.60574503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.45110512 eV
energy without entropy = -366.44296240 energy(sigma->0) = -366.44839088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10317
total energy-change (2. order) :-0.3967350E+01 (-0.1182688E+00)
number of electron 674.0000011 magnetization 51.4265097
augmentation part 200.9797023 magnetization 35.2596954
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.297039 electrons x Angstroem
Tr[quadrupol] -14351.716712
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002581 eV
added-field ion interaction -11.270656 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13256E+01 rms(broyden)= 0.13256E+01
rms(prec ) = 0.15055E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6722
1.9412 1.0558 1.0558 0.6264 0.6264 0.4862 0.1063 0.3507 0.2588 0.2145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.37910084
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -406168.34340508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.42638733
PAW double counting = 61792.49840996 -60173.88812305
entropy T*S EENTRO = -0.00065576
eigenvalues EBANDS = -2196.94817506
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.41845530 eV
energy without entropy = -370.41779954 energy(sigma->0) = -370.41823671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11651
total energy-change (2. order) :-0.9291879E+01 (-0.2793032E+00)
number of electron 674.0000011 magnetization 49.9245710
augmentation part 201.2960853 magnetization 34.8085145
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.614108 electrons x Angstroem
Tr[quadrupol] -14341.740633
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011033 eV
added-field ion interaction 12.307705 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16074E+01 rms(broyden)= 0.16041E+01
rms(prec ) = 0.19495E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6697
1.9420 1.1005 1.1005 0.8408 0.6090 0.6090 0.1063 0.3062 0.3062 0.2446
0.2016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.94900968
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -405980.34544895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.17520647
PAW double counting = 61523.32627766 -59903.78693313
entropy T*S EENTRO = -0.00442387
eigenvalues EBANDS = -2412.48202775
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.71033438 eV
energy without entropy = -379.70591051 energy(sigma->0) = -379.70885976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10330
total energy-change (2. order) : 0.7020105E+00 (-0.1004557E+00)
number of electron 674.0000011 magnetization 46.6323555
augmentation part 200.6731056 magnetization 31.2508643
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.601663 electrons x Angstroem
Tr[quadrupol] -14340.599869
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010590 eV
added-field ion interaction 31.804861 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90123E+00 rms(broyden)= 0.89722E+00
rms(prec ) = 0.10472E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6898
1.9207 1.9207 0.7106 0.7106 0.6953 0.6953 0.1063 0.4021 0.4021 0.2667
0.2428 0.2043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.44660804
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -405955.40124624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.24836895
PAW double counting = 61519.89186562 -59900.28951622
entropy T*S EENTRO = 0.00603835
eigenvalues EBANDS = -2456.36844790
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.00832388 eV
energy without entropy = -379.01436223 energy(sigma->0) = -379.01033666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12182
total energy-change (2. order) :-0.9610424E+01 (-0.2549031E+00)
number of electron 674.0000011 magnetization 46.0358120
augmentation part 201.0201005 magnetization 32.3378843
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 1.174161 electrons x Angstroem
Tr[quadrupol] -14331.681704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.040333 eV
added-field ion interaction 69.074520 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14262E+01 rms(broyden)= 0.14236E+01
rms(prec ) = 0.15541E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6613
1.9550 1.9550 0.7627 0.7627 0.6492 0.6492 0.4411 0.4411 0.1063 0.2663
0.2507 0.2066 0.1514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1422.68652439
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -405781.10841332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.76663982
PAW double counting = 61400.52272127 -59781.42195597
entropy T*S EENTRO = -0.01278100
eigenvalues EBANDS = -2670.50948828
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.61874756 eV
energy without entropy = -388.60596656 energy(sigma->0) = -388.61448723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10191
total energy-change (2. order) : 0.3419870E+01 (-0.2320835E-01)
number of electron 674.0000011 magnetization 44.7066342
augmentation part 200.9461549 magnetization 31.2493323
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 1.087328 electrons x Angstroem
Tr[quadrupol] -14331.828678
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034588 eV
added-field ion interaction 67.210447 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13424E+01 rms(broyden)= 0.13423E+01
rms(prec ) = 0.14696E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6729
2.0632 2.0632 0.8237 0.8237 0.6296 0.6296 0.4552 0.4552 0.1063 0.3204
0.3204 0.2795 0.2456 0.2046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1420.82819620
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -405789.30463985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.63504178
PAW double counting = 61369.49519315 -59749.93808331
entropy T*S EENTRO = -0.01557872
eigenvalues EBANDS = -2660.35701264
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.19887787 eV
energy without entropy = -385.18329915 energy(sigma->0) = -385.19368496
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10926
total energy-change (2. order) :-0.1009548E+01 (-0.3455869E-01)
number of electron 674.0000011 magnetization 42.8593426
augmentation part 200.8171972 magnetization 29.5764329
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 1.043226 electrons x Angstroem
Tr[quadrupol] -14331.545692
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031839 eV
added-field ion interaction 67.596984 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12797E+01 rms(broyden)= 0.12796E+01
rms(prec ) = 0.14131E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6997
2.1555 2.1555 0.9710 0.9710 0.6649 0.6649 0.5669 0.5669 0.1063 0.3589
0.3589 0.2625 0.2444 0.2444 0.2032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1421.21748264
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -405794.13652071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.74983478
PAW double counting = 61314.19652089 -59694.11086923
entropy T*S EENTRO = -0.01270832
eigenvalues EBANDS = -2656.57017171
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.20842615 eV
energy without entropy = -386.19571783 energy(sigma->0) = -386.20419004
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11774
total energy-change (2. order) :-0.2413662E+01 (-0.5598014E-01)
number of electron 674.0000011 magnetization 41.7345017
augmentation part 200.2913620 magnetization 28.6186504
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.892585 electrons x Angstroem
Tr[quadrupol] -14332.761950
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023308 eV
added-field ion interaction 60.499217 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74742E+00 rms(broyden)= 0.74192E+00
rms(prec ) = 0.83684E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6999
2.2206 2.2206 1.0649 1.0649 0.6874 0.6874 0.5989 0.5989 0.1063 0.3539
0.3539 0.2838 0.2838 0.2526 0.2167 0.2037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1414.12824680
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -405834.70790841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.70619353
PAW double counting = 61236.62632824 -59615.49659547
entropy T*S EENTRO = -0.00812705
eigenvalues EBANDS = -2610.32823136
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.62208820 eV
energy without entropy = -388.61396115 energy(sigma->0) = -388.61937919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11217
total energy-change (2. order) :-0.3692263E+01 (-0.2772956E-01)
number of electron 674.0000011 magnetization 39.3809118
augmentation part 200.2728729 magnetization 26.6494695
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.909868 electrons x Angstroem
Tr[quadrupol] -14332.457947
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024220 eV
added-field ion interaction 56.241219 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64718E+00 rms(broyden)= 0.64697E+00
rms(prec ) = 0.71381E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7224
2.2868 2.2868 1.1994 1.1994 0.7302 0.7302 0.6400 0.6400 0.4427 0.4427
0.1063 0.3185 0.3185 0.2687 0.2483 0.2037 0.2183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.86933728
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -405838.26761098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.42994130
PAW double counting = 61172.42945876 -59550.68906030
entropy T*S EENTRO = -0.01158202
eigenvalues EBANDS = -2603.53284114
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.31435157 eV
energy without entropy = -392.30276955 energy(sigma->0) = -392.31049090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12156
total energy-change (2. order) :-0.2527155E+01 (-0.5260153E-01)
number of electron 674.0000011 magnetization 35.7629121
augmentation part 200.2691750 magnetization 23.8551742
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.880020 electrons x Angstroem
Tr[quadrupol] -14332.571880
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022657 eV
added-field ion interaction 51.770596 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60555E+00 rms(broyden)= 0.60550E+00
rms(prec ) = 0.65107E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7521
2.4510 2.4510 1.2722 1.2722 0.8836 0.8836 0.6204 0.6204 0.5269 0.5269
0.1063 0.3633 0.3633 0.2731 0.2731 0.2436 0.2039 0.2039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.40027699
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -405849.59488142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.64597380
PAW double counting = 61108.82491639 -59486.43278474
entropy T*S EENTRO = -0.01176082
eigenvalues EBANDS = -2589.13125251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.84150679 eV
energy without entropy = -394.82974598 energy(sigma->0) = -394.83758652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13045
total energy-change (2. order) :-0.3795498E+01 (-0.1028058E+00)
number of electron 674.0000011 magnetization 32.6487374
augmentation part 200.1497687 magnetization 22.0180581
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.757040 electrons x Angstroem
Tr[quadrupol] -14333.858601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016767 eV
added-field ion interaction 42.277067 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52163E+00 rms(broyden)= 0.52159E+00
rms(prec ) = 0.53544E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7904
3.3531 2.1416 1.4382 1.4382 0.9715 0.9715 0.6080 0.6080 0.6321 0.4429
0.4429 0.1063 0.3778 0.2915 0.2915 0.2559 0.2429 0.2031 0.2004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.91263788
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -405887.32291923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.80096911
PAW double counting = 61068.76123692 -59445.75665737
entropy T*S EENTRO = -0.01496598
eigenvalues EBANDS = -2543.47531171
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.63700486 eV
energy without entropy = -398.62203888 energy(sigma->0) = -398.63201620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12488
total energy-change (2. order) :-0.2928728E+01 (-0.6387410E-01)
number of electron 674.0000011 magnetization 31.0854544
augmentation part 200.2676143 magnetization 21.1438174
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.729253 electrons x Angstroem
Tr[quadrupol] -14334.382179
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015558 eV
added-field ion interaction 38.549463 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79215E+00 rms(broyden)= 0.79036E+00
rms(prec ) = 0.83202E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7733
3.5668 2.1708 1.4851 1.4851 0.9614 0.9614 0.6078 0.6078 0.6003 0.4473
0.4473 0.4148 0.1063 0.2917 0.2917 0.2634 0.2456 0.2026 0.2018 0.1077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.18624256
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -405897.98587986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.64705287
PAW double counting = 61038.17155692 -59414.99709279
entropy T*S EENTRO = -0.01621726
eigenvalues EBANDS = -2530.02940112
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.56573316 eV
energy without entropy = -401.54951591 energy(sigma->0) = -401.56032741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11638
total energy-change (2. order) :-0.4622970E+00 (-0.2770855E-01)
number of electron 674.0000011 magnetization 31.0169465
augmentation part 200.2587117 magnetization 21.5027402
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.695000 electrons x Angstroem
Tr[quadrupol] -14334.841715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014131 eV
added-field ion interaction 36.738815 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83638E+00 rms(broyden)= 0.83599E+00
rms(prec ) = 0.88552E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7480
3.5825 2.1632 1.4858 1.4858 0.9668 0.9668 0.6100 0.6100 0.6096 0.4543
0.4543 0.4116 0.1063 0.2933 0.2933 0.2651 0.2461 0.2026 0.2026 0.1644
0.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.37702185
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -405904.44007009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.65478488
PAW double counting = 60999.78422387 -59376.34178972
entropy T*S EENTRO = -0.02054717
eigenvalues EBANDS = -2522.49965929
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.02803015 eV
energy without entropy = -402.00748298 energy(sigma->0) = -402.02118109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10326
total energy-change (2. order) : 0.4954521E+00 (-0.1754672E-02)
number of electron 674.0000011 magnetization 29.4006896
augmentation part 200.2544980 magnetization 19.9199658
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.685688 electrons x Angstroem
Tr[quadrupol] -14334.946654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013755 eV
added-field ion interaction 36.246562 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82683E+00 rms(broyden)= 0.82681E+00
rms(prec ) = 0.87670E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7665
3.6658 2.1339 1.5437 1.5437 0.9302 0.9302 0.6293 0.6293 0.5968 0.5968
0.6052 0.4307 0.4307 0.3964 0.1063 0.2950 0.2950 0.2658 0.2453 0.2032
0.2032 0.1875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.88514437
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -405906.14984922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.16381778
PAW double counting = 61000.13156102 -59376.69566360
entropy T*S EENTRO = -0.02085531
eigenvalues EBANDS = -2520.30473858
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.53257801 eV
energy without entropy = -401.51172270 energy(sigma->0) = -401.52562624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13944
total energy-change (2. order) :-0.1872243E+01 (-0.4024124E-01)
number of electron 674.0000011 magnetization 24.2886128
augmentation part 200.2544595 magnetization 15.6359248
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.567477 electrons x Angstroem
Tr[quadrupol] -14336.429167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009421 eV
added-field ion interaction 29.997727 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74529E+00 rms(broyden)= 0.74526E+00
rms(prec ) = 0.79805E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8422
4.7029 2.1281 1.7351 1.7351 1.0868 1.0868 0.8544 0.8544 0.6121 0.6121
0.4769 0.4769 0.4568 0.4568 0.1063 0.3142 0.3142 0.2636 0.2636 0.2427
0.2031 0.2012 0.1874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.64064371
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -405923.67058239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.61082999
PAW double counting = 61041.21880722 -59418.38182666
entropy T*S EENTRO = -0.02678739
eigenvalues EBANDS = -2496.25391067
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.40482068 eV
energy without entropy = -403.37803329 energy(sigma->0) = -403.39589155
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15903
total energy-change (2. order) :-0.3353192E+01 (-0.1481951E+00)
number of electron 674.0000011 magnetization 22.9806140
augmentation part 200.1697710 magnetization 16.9322005
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.235784 electrons x Angstroem
Tr[quadrupol] -14340.015783
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001626 eV
added-field ion interaction 11.056921 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75427E+00 rms(broyden)= 0.75422E+00
rms(prec ) = 0.80073E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8274
4.9385 2.1431 1.7680 1.7680 1.1149 1.1149 0.8246 0.8246 0.6119 0.6119
0.4781 0.4781 0.4550 0.4550 0.1063 0.3066 0.3066 0.2630 0.2630 0.2407
0.2062 0.2062 0.1961 0.1759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.70763187
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -405981.39965352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.44104342
PAW double counting = 61038.16774567 -59415.54352432
entropy T*S EENTRO = -0.02666592
eigenvalues EBANDS = -2419.56259555
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.75801284 eV
energy without entropy = -406.73134691 energy(sigma->0) = -406.74912420
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11920
total energy-change (2. order) :-0.4546401E+00 (-0.7740875E-02)
number of electron 674.0000011 magnetization 24.0385424
augmentation part 200.1241938 magnetization 18.6315726
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.186959 electrons x Angstroem
Tr[quadrupol] -14341.083218
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001023 eV
added-field ion interaction 14.345472 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74653E+00 rms(broyden)= 0.74653E+00
rms(prec ) = 0.79529E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8108
4.9108 2.1380 1.7598 1.7598 1.1011 1.1011 0.8499 0.8499 0.6172 0.6172
0.3196 0.4937 0.4937 0.4552 0.4552 0.1063 0.3181 0.3181 0.2675 0.2675
0.2415 0.2415 0.2042 0.1992 0.1848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.99678749
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -405995.88637580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.94409430
PAW double counting = 61017.88391775 -59395.12503855
entropy T*S EENTRO = -0.02128987
eigenvalues EBANDS = -2408.46275376
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.21265291 eV
energy without entropy = -407.19136304 energy(sigma->0) = -407.20555629
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10989
total energy-change (2. order) : 0.4805140E+00 (-0.3567998E-02)
number of electron 674.0000011 magnetization 26.0688876
augmentation part 200.1604979 magnetization 20.0108592
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.238480 electrons x Angstroem
Tr[quadrupol] -14340.324331
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001664 eV
added-field ion interaction 14.029502 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76070E+00 rms(broyden)= 0.76070E+00
rms(prec ) = 0.81269E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8379
4.9425 2.1144 1.6800 1.6800 1.4109 1.1164 1.1164 0.8731 0.8731 0.6312
0.6312 0.5289 0.5289 0.4748 0.4748 0.1063 0.3494 0.3494 0.2929 0.2722
0.2722 0.2477 0.2302 0.2039 0.1994 0.1855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.68017588
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -405983.50043776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.55669404
PAW double counting = 61028.73226186 -59406.02690929
entropy T*S EENTRO = -0.02734016
eigenvalues EBANDS = -2420.60458900
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.73213890 eV
energy without entropy = -406.70479874 energy(sigma->0) = -406.72302551
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12199
total energy-change (2. order) : 0.5678561E+00 (-0.8273586E-02)
number of electron 674.0000011 magnetization 29.6640275
augmentation part 200.1920169 magnetization 22.3726391
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.320529 electrons x Angstroem
Tr[quadrupol] -14339.385487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003006 eV
added-field ion interaction 15.987331 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79168E+00 rms(broyden)= 0.79167E+00
rms(prec ) = 0.85653E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8747
4.9978 2.9059 2.0561 1.5621 1.5621 1.1870 1.1870 0.8574 0.8574 0.6463
0.6463 0.5839 0.5839 0.5051 0.5051 0.1063 0.3675 0.3675 0.3146 0.2749
0.2749 0.2498 0.2346 0.2037 0.2011 0.1854 0.1934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.63666263
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -405970.37328328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.37008891
PAW double counting = 61045.33909398 -59422.61232178
entropy T*S EENTRO = -0.02952653
eigenvalues EBANDS = -2435.95300231
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.16428285 eV
energy without entropy = -406.13475632 energy(sigma->0) = -406.15444067
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13417
total energy-change (2. order) : 0.8722548E+00 (-0.1335325E-01)
number of electron 674.0000011 magnetization 33.3657869
augmentation part 200.2210762 magnetization 24.1862060
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.436791 electrons x Angstroem
Tr[quadrupol] -14338.153185
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005582 eV
added-field ion interaction 20.482995 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81652E+00 rms(broyden)= 0.81652E+00
rms(prec ) = 0.89017E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9023
4.8463 4.2884 2.0240 1.5471 1.5471 1.2350 1.2350 0.8372 0.8372 0.6586
0.6586 0.6110 0.6110 0.5852 0.4080 0.4080 0.4143 0.1063 0.3119 0.3119
0.2713 0.2540 0.2447 0.2447 0.2039 0.1997 0.1854 0.1776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.12975136
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -405954.42244768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.55731633
PAW double counting = 61085.58856527 -59462.95256574
entropy T*S EENTRO = -0.01730689
eigenvalues EBANDS = -2456.63334623
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.29202806 eV
energy without entropy = -405.27472117 energy(sigma->0) = -405.28625910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12773
total energy-change (2. order) : 0.7586024E+00 (-0.1005989E-01)
number of electron 674.0000011 magnetization 28.5864904
augmentation part 200.2368081 magnetization 18.1776538
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.541982 electrons x Angstroem
Tr[quadrupol] -14336.980862
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008594 eV
added-field ion interaction 23.798787 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87629E+00 rms(broyden)= 0.87628E+00
rms(prec ) = 0.95213E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8521
5.6824 2.0394 1.6347 1.6347 1.4160 1.4160 1.1412 1.1412 0.8531 0.8531
0.6441 0.6441 0.6689 0.5939 0.5939 0.4150 0.4150 0.1063 0.3810 0.3242
0.3242 0.2724 0.2613 0.2487 0.2384 0.2039 0.1997 0.1855 0.1791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.44253095
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -405938.46078302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.58829596
PAW double counting = 61132.04271950 -59509.64761154
entropy T*S EENTRO = -0.00727448
eigenvalues EBANDS = -2475.94930857
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.53342569 eV
energy without entropy = -404.52615121 energy(sigma->0) = -404.53100086
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12654
total energy-change (2. order) :-0.1365560E+01 (-0.1407889E-01)
number of electron 674.0000011 magnetization 22.5391073
augmentation part 200.2147006 magnetization 13.7472570
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.404385 electrons x Angstroem
Tr[quadrupol] -14338.313363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004784 eV
added-field ion interaction 17.756835 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78664E+00 rms(broyden)= 0.78664E+00
rms(prec ) = 0.84605E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9459
7.5909 1.9650 1.9650 2.0761 1.6692 1.6692 1.1275 1.1275 0.8733 0.8733
0.6946 0.6946 0.6365 0.6365 0.6060 0.4651 0.4651 0.1063 0.3628 0.3628
0.3130 0.3130 0.2665 0.2665 0.2477 0.2363 0.2039 0.1995 0.1856 0.1786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.40438892
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -405955.79896810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.79377965
PAW double counting = 61089.95399963 -59467.51670093
entropy T*S EENTRO = -0.02078601
eigenvalues EBANDS = -2452.17270422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.89898555 eV
energy without entropy = -405.87819954 energy(sigma->0) = -405.89205688
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14894
total energy-change (2. order) :-0.1420863E+01 (-0.4300397E-01)
number of electron 674.0000011 magnetization 13.6516000
augmentation part 200.1212490 magnetization 7.8051828
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.138196 electrons x Angstroem
Tr[quadrupol] -14341.384484
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000559 eV
added-field ion interaction 10.603896 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75381E+00 rms(broyden)= 0.75378E+00
rms(prec ) = 0.79714E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0455
10.4444 2.2592 2.2592 2.1013 1.7508 1.7508 1.0807 1.0807 0.9104 0.9104
0.7814 0.7814 0.6287 0.6287 0.4893 0.4893 0.4825 0.1063 0.3774 0.3580
0.3580 0.3414 0.2712 0.2712 0.2485 0.2403 0.2403 0.2039 0.1994 0.1856
0.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.25567467
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -406000.81955028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.81097111
PAW double counting = 61049.86399918 -59427.35040727
entropy T*S EENTRO = -0.02571334
eigenvalues EBANDS = -2399.51282765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.31984807 eV
energy without entropy = -407.29413473 energy(sigma->0) = -407.31127696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15315
total energy-change (2. order) :-0.1203729E+01 (-0.4739361E-01)
number of electron 674.0000011 magnetization 7.1377074
augmentation part 199.8226255 magnetization 5.0703493
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.185569 electrons x Angstroem
Tr[quadrupol] -14344.575140
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001007 eV
added-field ion interaction -15.899870 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79852E+00 rms(broyden)= 0.79594E+00
rms(prec ) = 0.81359E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0942
12.4855 2.4412 2.4412 2.0595 1.7197 1.7197 1.0560 1.0560 0.9416 0.9416
0.7820 0.7820 0.6275 0.6275 0.5135 0.5135 0.4652 0.4652 0.1063 0.3496
0.3496 0.3347 0.2793 0.2793 0.2564 0.2482 0.2362 0.2039 0.1994 0.1854
0.1786 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.75146042
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -406052.82062984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.53284748
PAW double counting = 60992.26023535 -59369.71752753
entropy T*S EENTRO = 0.01356253
eigenvalues EBANDS = -2321.00153051
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.52357659 eV
energy without entropy = -408.53713912 energy(sigma->0) = -408.52809743
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14047
total energy-change (2. order) :-0.1090784E+01 (-0.1856019E-01)
number of electron 674.0000011 magnetization 6.1594094
augmentation part 199.8568359 magnetization 4.9715862
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.344124 electrons x Angstroem
Tr[quadrupol] -14346.180193
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003464 eV
added-field ion interaction -29.485120 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51915E+00 rms(broyden)= 0.51887E+00
rms(prec ) = 0.53125E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0728
12.7503 2.4418 2.4418 2.0283 1.7238 1.7238 1.0595 1.0595 0.9424 0.9424
0.7783 0.7783 0.6267 0.6267 0.5090 0.5090 0.4729 0.4729 0.1063 0.3463
0.3463 0.3413 0.2789 0.2789 0.2533 0.2482 0.2369 0.2039 0.1994 0.1855
0.1783 0.1555 0.1555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.16375324
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -406073.38603910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.56352649
PAW double counting = 60954.36176363 -59331.92909522
entropy T*S EENTRO = 0.00951757
eigenvalues EBANDS = -2286.85579309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.61436096 eV
energy without entropy = -409.62387852 energy(sigma->0) = -409.61753348
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10647
total energy-change (2. order) :-0.2764528E+00 (-0.1593065E-02)
number of electron 674.0000011 magnetization 6.5622936
augmentation part 199.8687435 magnetization 5.5640935
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.372835 electrons x Angstroem
Tr[quadrupol] -14346.417006
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004067 eV
added-field ion interaction -31.945131 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46082E+00 rms(broyden)= 0.46080E+00
rms(prec ) = 0.47305E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1059
13.4832 2.4451 2.4451 1.8932 1.8932 1.9205 1.1148 1.1148 0.9378 0.9378
0.7529 0.7529 0.6832 0.6832 0.6319 0.6319 0.5159 0.4826 0.4826 0.4248
0.1063 0.3549 0.3549 0.3254 0.2764 0.2764 0.2544 0.2486 0.2370 0.2039
0.1995 0.1855 0.1788 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.70313973
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -406075.81992958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.30381530
PAW double counting = 60961.75379885 -59339.46239213
entropy T*S EENTRO = 0.00536201
eigenvalues EBANDS = -2281.83261348
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.89081377 eV
energy without entropy = -409.89617578 energy(sigma->0) = -409.89260111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11932
total energy-change (2. order) :-0.3336978E+00 (-0.3977858E-02)
number of electron 674.0000011 magnetization 6.0283503
augmentation part 199.9104183 magnetization 5.0550357
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.391819 electrons x Angstroem
Tr[quadrupol] -14346.367981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004491 eV
added-field ion interaction -33.571678 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41004E+00 rms(broyden)= 0.41003E+00
rms(prec ) = 0.42399E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1679
15.2454 2.7581 2.7581 1.9257 1.9257 1.6886 1.2701 1.2701 0.9972 0.9972
0.8162 0.8162 0.7385 0.7385 0.6356 0.6356 0.5356 0.5356 0.4576 0.4576
0.1063 0.3521 0.3521 0.3280 0.3154 0.2738 0.2738 0.2486 0.2486 0.2382
0.2039 0.1994 0.1855 0.1788 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.07616868
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -406068.88651406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.92906503
PAW double counting = 61011.36875093 -59389.60842785
entropy T*S EENTRO = 0.00728162
eigenvalues EBANDS = -2286.56884141
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.22451153 eV
energy without entropy = -410.23179316 energy(sigma->0) = -410.22693874
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13764
total energy-change (2. order) :-0.3636250E+00 (-0.1077136E-01)
number of electron 674.0000011 magnetization 4.7180868
augmentation part 199.9728432 magnetization 3.8111342
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.416495 electrons x Angstroem
Tr[quadrupol] -14346.307735
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005075 eV
added-field ion interaction -35.685919 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31653E+00 rms(broyden)= 0.31651E+00
rms(prec ) = 0.33778E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1839
16.4834 2.8403 2.8403 1.9003 1.9003 1.5515 1.3496 1.3496 1.0007 1.0007
0.8485 0.8485 0.7465 0.7465 0.6327 0.6327 0.5560 0.5560 0.4598 0.4598
0.1063 0.3531 0.3531 0.3504 0.3168 0.2760 0.2760 0.2506 0.2506 0.2376
0.2039 0.1994 0.2099 0.1855 0.1788 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.96134408
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -406056.80816187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.54547462
PAW double counting = 61047.82912076 -59426.52274077
entropy T*S EENTRO = 0.00538673
eigenvalues EBANDS = -2296.05656559
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.58813652 eV
energy without entropy = -410.59352325 energy(sigma->0) = -410.58993210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12297
total energy-change (2. order) :-0.1288224E+00 (-0.4485099E-02)
number of electron 674.0000011 magnetization 3.5255241
augmentation part 199.9863453 magnetization 2.8477210
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.442349 electrons x Angstroem
Tr[quadrupol] -14346.526421
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005725 eV
added-field ion interaction -36.581349 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20322E+00 rms(broyden)= 0.20320E+00
rms(prec ) = 0.22121E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2217
18.3888 2.7888 2.7888 1.9189 1.9189 1.5723 1.3886 1.3886 1.0076 1.0076
0.9222 0.9222 0.7480 0.7480 0.6266 0.6266 0.5651 0.5651 0.4979 0.4697
0.4697 0.1063 0.3619 0.3619 0.3233 0.3233 0.2736 0.2736 0.2506 0.2484
0.2376 0.2039 0.1994 0.1855 0.1785 0.1762 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.06526405
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -406054.11823367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.41795572
PAW double counting = 61040.25404519 -59418.92563231
entropy T*S EENTRO = 0.00414147
eigenvalues EBANDS = -2297.87250489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.71695892 eV
energy without entropy = -410.72110039 energy(sigma->0) = -410.71833941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11641
total energy-change (2. order) :-0.2214905E+00 (-0.2951677E-02)
number of electron 674.0000011 magnetization 2.5656211
augmentation part 200.0023560 magnetization 2.0825654
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.441226 electrons x Angstroem
Tr[quadrupol] -14346.556561
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005695 eV
added-field ion interaction -35.172041 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15499E+00 rms(broyden)= 0.15498E+00
rms(prec ) = 0.17158E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2742
20.7873 2.6499 2.6499 2.0533 2.0533 1.7300 1.3831 1.3831 1.0084 1.0084
1.0143 1.0143 0.7727 0.7727 0.6293 0.6293 0.6003 0.6003 0.5711 0.4716
0.4716 0.1063 0.3645 0.3645 0.3281 0.3281 0.2871 0.2739 0.2739 0.2482
0.2482 0.2384 0.2039 0.1994 0.1855 0.1788 0.1702 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.47460150
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -406046.06992331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.18213297
PAW double counting = 61026.23938988 -59404.84836864
entropy T*S EENTRO = 0.00202454
eigenvalues EBANDS = -2307.37631185
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.93844940 eV
energy without entropy = -410.94047394 energy(sigma->0) = -410.93912425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11744
total energy-change (2. order) :-0.2013918E+00 (-0.2614102E-02)
number of electron 674.0000011 magnetization 2.6122659
augmentation part 200.0300465 magnetization 2.3082321
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.420446 electrons x Angstroem
Tr[quadrupol] -14346.393013
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005172 eV
added-field ion interaction -32.261106 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12457E+00 rms(broyden)= 0.12456E+00
rms(prec ) = 0.13956E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2705
21.1801 2.6616 2.6616 2.1690 2.1690 1.6833 1.3709 1.3709 1.0073 1.0073
1.0483 1.0483 0.7782 0.7782 0.6386 0.6386 0.6295 0.6295 0.4890 0.4890
0.4765 0.4765 0.1063 0.3620 0.3527 0.3527 0.3145 0.2835 0.2700 0.2700
0.2480 0.2480 0.2383 0.2039 0.1994 0.1855 0.1788 0.1692 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.38606019
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -406030.50451604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.91258772
PAW double counting = 61019.00543810 -59397.65673781
entropy T*S EENTRO = 0.00070982
eigenvalues EBANDS = -2325.74138866
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.13984116 eV
energy without entropy = -411.14055098 energy(sigma->0) = -411.14007777
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11010
total energy-change (2. order) :-0.1113524E+00 (-0.1089045E-02)
number of electron 674.0000011 magnetization 2.8665419
augmentation part 200.0472349 magnetization 2.5495632
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.386459 electrons x Angstroem
Tr[quadrupol] -14345.994302
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004369 eV
added-field ion interaction -28.500236 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11021E+00 rms(broyden)= 0.11021E+00
rms(prec ) = 0.12281E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2655
21.2448 2.6776 2.6776 2.3157 2.3157 1.3652 1.3652 1.3948 1.1625 1.1625
0.9927 0.9927 0.8182 0.8182 0.7527 0.7527 0.6377 0.6377 0.5713 0.5713
0.4642 0.4642 0.1063 0.3733 0.3571 0.3571 0.3174 0.3174 0.2724 0.2724
0.2544 0.2475 0.2475 0.2387 0.2039 0.1994 0.1855 0.1788 0.1693 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.14773219
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -406014.53185066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.72922956
PAW double counting = 61028.00067634 -59406.77676674
entropy T*S EENTRO = 0.00061878
eigenvalues EBANDS = -2345.27883854
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.25119355 eV
energy without entropy = -411.25181233 energy(sigma->0) = -411.25139981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12026
total energy-change (2. order) :-0.1695106E+00 (-0.1845676E-02)
number of electron 674.0000011 magnetization 2.3218982
augmentation part 200.0824088 magnetization 1.9340597
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.302230 electrons x Angstroem
Tr[quadrupol] -14344.912941
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002672 eV
added-field ion interaction -21.386805 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10759E+00 rms(broyden)= 0.10758E+00
rms(prec ) = 0.11539E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2689
21.6736 2.5975 2.5975 2.3600 2.3600 1.5437 1.5437 1.3665 1.3665 0.9884
0.9884 1.0847 0.8864 0.8864 0.7588 0.7588 0.6318 0.6318 0.5628 0.5628
0.5079 0.4730 0.4730 0.1063 0.3648 0.3648 0.3276 0.3276 0.3000 0.2745
0.2745 0.2509 0.2485 0.2391 0.2391 0.2039 0.1994 0.1855 0.1788 0.1692
0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.26286032
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -405979.48432982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42187985
PAW double counting = 61047.26196834 -59426.27763355
entropy T*S EENTRO = 0.00048274
eigenvalues EBANDS = -2387.06393759
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.42070420 eV
energy without entropy = -411.42118693 energy(sigma->0) = -411.42086511
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11577
total energy-change (2. order) :-0.1025693E+00 (-0.1148511E-02)
number of electron 674.0000011 magnetization 1.1168391
augmentation part 200.1089910 magnetization 0.8193477
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.243420 electrons x Angstroem
Tr[quadrupol] -14344.122805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001733 eV
added-field ion interaction -15.772675 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86459E-01 rms(broyden)= 0.86452E-01
rms(prec ) = 0.92834E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2867
22.4255 2.5281 2.5281 2.4969 2.4969 1.8047 1.8047 1.3766 1.3766 0.9941
0.9941 1.0802 0.9189 0.9189 0.7607 0.7607 0.6312 0.6312 0.6061 0.6061
0.5488 0.4748 0.4748 0.1063 0.3597 0.3597 0.3662 0.3662 0.3194 0.2978
0.2726 0.2726 0.2488 0.2488 0.2387 0.2404 0.2039 0.1994 0.1855 0.1788
0.1692 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.87792939
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -405951.82579038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21843945
PAW double counting = 61046.26991977 -59425.36444589
entropy T*S EENTRO = -0.00016768
eigenvalues EBANDS = -2420.15716366
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.52327349 eV
energy without entropy = -411.52310581 energy(sigma->0) = -411.52321759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11912
total energy-change (2. order) :-0.9957669E-01 (-0.1293625E-02)
number of electron 674.0000011 magnetization 0.3680385
augmentation part 200.1414373 magnetization 0.2976049
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.186151 electrons x Angstroem
Tr[quadrupol] -14343.288077
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001014 eV
added-field ion interaction -11.506469 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67292E-01 rms(broyden)= 0.67280E-01
rms(prec ) = 0.76077E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2935
22.8212 2.8262 2.8262 2.5317 2.5317 1.8037 1.8037 1.3868 1.3868 0.9968
0.9968 1.0499 0.9438 0.9438 0.7598 0.7598 0.6336 0.6336 0.6210 0.6210
0.5390 0.5390 0.4702 0.4702 0.1063 0.3631 0.3631 0.3467 0.3261 0.3160
0.2800 0.2720 0.2720 0.2487 0.2487 0.2380 0.2380 0.2039 0.1994 0.1855
0.1788 0.1692 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.14485497
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -405924.38222363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01716745
PAW double counting = 61033.46417679 -59412.56932295
entropy T*S EENTRO = -0.00109617
eigenvalues EBANDS = -2451.75441216
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.62285018 eV
energy without entropy = -411.62175401 energy(sigma->0) = -411.62248479
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11560
total energy-change (2. order) :-0.6098345E-01 (-0.9035600E-03)
number of electron 674.0000011 magnetization 0.0105224
augmentation part 200.1631569 magnetization 0.0786422
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.117566 electrons x Angstroem
Tr[quadrupol] -14342.256951
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000404 eV
added-field ion interaction -6.916293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63524E-01 rms(broyden)= 0.63518E-01
rms(prec ) = 0.71912E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3049
23.0489 3.1977 3.1977 2.5505 2.5505 1.8795 1.8795 1.3945 1.3945 0.9972
0.9972 0.9681 0.9681 0.7491 0.7491 0.7510 0.7510 0.7425 0.6344 0.6344
0.6278 0.6278 0.4716 0.4716 0.4876 0.1063 0.3617 0.3617 0.3281 0.3281
0.3095 0.2743 0.2743 0.2710 0.2484 0.2484 0.2383 0.2383 0.2039 0.1994
0.1855 0.1788 0.1692 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.73563987
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -405896.31961283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86878984
PAW double counting = 61028.29051364 -59407.42556974
entropy T*S EENTRO = -0.00113985
eigenvalues EBANDS = -2484.29046009
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.68383363 eV
energy without entropy = -411.68269378 energy(sigma->0) = -411.68345368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12098
total energy-change (2. order) :-0.1051605E+00 (-0.1136472E-02)
number of electron 674.0000011 magnetization 0.0955259
augmentation part 200.1868331 magnetization 0.2213040
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.019670 electrons x Angstroem
Tr[quadrupol] -14340.684422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -1.039779 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49592E-01 rms(broyden)= 0.49579E-01
rms(prec ) = 0.55922E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3086
23.1402 3.5703 2.3417 2.3417 2.0796 2.0796 1.1378 1.1378 1.2779 0.8294
0.8294 0.9296 0.9296 0.7198 0.7198 0.6020 0.6020 0.6314 0.6314 0.5137
0.5137 0.3674 0.3674 0.3625 0.3086 0.3086 0.3063 0.2205 0.2205 0.1651
0.1651 0.1678 0.1782 0.1897 0.2042 0.2571 0.2571 0.2579 0.2367 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.61254722
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -405858.69536841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66523896
PAW double counting = 61033.38954278 -59412.59771067
entropy T*S EENTRO = -0.00122298
eigenvalues EBANDS = -2527.62002652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.78899410 eV
energy without entropy = -411.78777112 energy(sigma->0) = -411.78858644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.7408784E-01 (-0.3942490E-03)
number of electron 674.0000011 magnetization 0.1580006
augmentation part 200.1740491 magnetization 0.2608365
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.003799 electrons x Angstroem
Tr[quadrupol] -14340.075103
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.189510 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38477E-01 rms(broyden)= 0.38474E-01
rms(prec ) = 0.42026E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3126
23.2857 4.2925 2.3372 2.3372 2.0703 2.0703 1.1371 1.1371 1.3161 0.9732
0.9732 0.8316 0.8316 0.7936 0.7936 0.6011 0.6011 0.6080 0.6080 0.5137
0.5137 0.4297 0.3759 0.3759 0.3224 0.3224 0.2988 0.2988 0.2260 0.2260
0.1655 0.1655 0.1677 0.1779 0.1881 0.2033 0.2540 0.2540 0.2364 0.2449
0.2561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.46282773
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -405849.87063126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60806202
PAW double counting = 61036.89417245 -59416.00214564
entropy T*S EENTRO = -0.00090661
eigenvalues EBANDS = -2537.41246614
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.86308194 eV
energy without entropy = -411.86217533 energy(sigma->0) = -411.86277974
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11140
total energy-change (2. order) :-0.4218671E-01 (-0.3304124E-03)
number of electron 674.0000011 magnetization 0.0073231
augmentation part 200.1719961 magnetization 0.0757536
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.038783 electrons x Angstroem
Tr[quadrupol] -14339.263680
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000044 eV
added-field ion interaction 1.934438 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28287E-01 rms(broyden)= 0.28284E-01
rms(prec ) = 0.31620E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3327
23.5707 5.2205 2.3552 2.3552 2.3743 1.5576 1.5576 1.1344 1.1344 1.3039
0.8239 0.8239 0.8387 0.8387 0.8623 0.6039 0.6039 0.6276 0.6276 0.6411
0.5123 0.5123 0.3817 0.3817 0.3605 0.3148 0.3080 0.3080 0.2284 0.2284
0.1662 0.1662 0.1677 0.1779 0.1882 0.2033 0.2759 0.2538 0.2538 0.2365
0.2504 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.58673169
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -405833.82473265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54875572
PAW double counting = 61040.03172044 -59419.10736172
entropy T*S EENTRO = -0.00116586
eigenvalues EBANDS = -2555.59722179
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.90526866 eV
energy without entropy = -411.90410279 energy(sigma->0) = -411.90488004
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11298
total energy-change (2. order) :-0.4201072E-01 (-0.2679981E-03)
number of electron 674.0000011 magnetization -0.0114055
augmentation part 200.1681728 magnetization 0.0577731
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.065892 electrons x Angstroem
Tr[quadrupol] -14338.607953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000127 eV
added-field ion interaction 3.089952 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19553E-01 rms(broyden)= 0.19550E-01
rms(prec ) = 0.20759E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3482
23.5530 6.2390 2.3668 2.3668 2.5305 1.5915 1.3833 1.3833 1.1286 1.1286
1.0688 0.8353 0.8353 0.8837 0.8837 0.7257 0.6003 0.6003 0.6253 0.6253
0.5120 0.5120 0.5231 0.3723 0.3723 0.3671 0.3100 0.3100 0.3060 0.2264
0.2264 0.1663 0.1663 0.1677 0.1779 0.1882 0.2034 0.2744 0.2553 0.2553
0.2365 0.2480 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.74216241
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -405821.81413884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49965845
PAW double counting = 61037.20255366 -59416.22270260
entropy T*S EENTRO = -0.00117823
eigenvalues EBANDS = -2568.81163975
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.94727937 eV
energy without entropy = -411.94610114 energy(sigma->0) = -411.94688663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11260
total energy-change (2. order) :-0.2874383E-01 (-0.1675579E-03)
number of electron 674.0000011 magnetization 0.0837355
augmentation part 200.1692138 magnetization 0.1365129
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.084477 electrons x Angstroem
Tr[quadrupol] -14338.117635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000209 eV
added-field ion interaction 3.961498 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15270E-01 rms(broyden)= 0.15266E-01
rms(prec ) = 0.15967E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3750
23.4752 7.6410 2.5990 2.3921 2.3921 1.7066 1.5046 1.5046 1.1221 1.1221
1.3089 0.8340 0.8340 0.9036 0.9036 0.6720 0.6720 0.5973 0.5973 0.6262
0.6262 0.5108 0.5108 0.3932 0.3772 0.3772 0.3295 0.3251 0.3036 0.3036
0.2276 0.2276 0.1676 0.1676 0.1677 0.1779 0.1882 0.2035 0.2713 0.2551
0.2551 0.2362 0.2421 0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.61362674
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -405812.80257204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46566607
PAW double counting = 61035.97682635 -59414.97426715
entropy T*S EENTRO = -0.00128812
eigenvalues EBANDS = -2578.71202058
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.97602320 eV
energy without entropy = -411.97473508 energy(sigma->0) = -411.97559383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11836
total energy-change (2. order) :-0.4397629E-01 (-0.1958255E-03)
number of electron 674.0000011 magnetization 0.0550395
augmentation part 200.1730333 magnetization 0.0680419
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.102319 electrons x Angstroem
Tr[quadrupol] -14337.602187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000306 eV
added-field ion interaction 4.798171 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14242E-01 rms(broyden)= 0.14236E-01
rms(prec ) = 0.15878E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2724
18.1725 6.9703 2.1311 2.1311 2.3530 1.8616 1.5287 1.0465 1.0465 1.1244
1.1244 0.8378 0.8378 0.6886 0.6886 0.5916 0.5916 0.6332 0.6332 0.5207
0.3579 0.3579 0.3772 0.3470 0.3470 0.3678 0.3085 0.3008 0.1670 0.1702
0.1786 0.1838 0.2030 0.2082 0.2656 0.2656 0.2499 0.2499 0.2386 0.2396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.45020280
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -405803.31337579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41754425
PAW double counting = 61035.99912962 -59414.99311918
entropy T*S EENTRO = -0.00119717
eigenvalues EBANDS = -2589.03718955
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.01999949 eV
energy without entropy = -412.01880232 energy(sigma->0) = -412.01960044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10925
total energy-change (2. order) :-0.4583959E-01 (-0.5643802E-04)
number of electron 674.0000011 magnetization 0.0666574
augmentation part 200.1745325 magnetization 0.0744915
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.100038 electrons x Angstroem
Tr[quadrupol] -14337.455096
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000293 eV
added-field ion interaction 4.392738 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14705E-01 rms(broyden)= 0.14704E-01
rms(prec ) = 0.17228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2717
18.1906 7.4015 2.1408 2.1408 2.3855 1.8720 1.8720 1.0477 1.0477 1.0270
1.0270 0.8308 0.8308 0.8068 0.8068 0.6367 0.6367 0.5909 0.5909 0.5402
0.3605 0.3605 0.3891 0.3653 0.3653 0.3379 0.3379 0.1671 0.1704 0.1786
0.1836 0.3044 0.2018 0.2069 0.2725 0.2725 0.2660 0.2502 0.2502 0.2386
0.2386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.04478330
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -405801.18311235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37417678
PAW double counting = 61035.03472736 -59414.03001976
entropy T*S EENTRO = -0.00124769
eigenvalues EBANDS = -2590.76315224
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.06583908 eV
energy without entropy = -412.06459139 energy(sigma->0) = -412.06542318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10151
total energy-change (2. order) :-0.2903794E-01 (-0.2323046E-04)
number of electron 674.0000011 magnetization 0.0861103
augmentation part 200.1748571 magnetization 0.0849597
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.098612 electrons x Angstroem
Tr[quadrupol] -14337.412764
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000284 eV
added-field ion interaction 4.330126 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13101E-01 rms(broyden)= 0.13101E-01
rms(prec ) = 0.15007E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2733
18.3103 7.6480 2.1400 2.1400 2.4168 2.0451 2.0451 1.0561 1.0561 1.0585
1.0400 1.0400 0.8328 0.8328 0.5979 0.5979 0.6242 0.6242 0.6101 0.6101
0.5049 0.3625 0.3625 0.3832 0.3606 0.3465 0.3465 0.3277 0.1671 0.1704
0.1788 0.1829 0.1998 0.2043 0.3000 0.2575 0.2575 0.2645 0.2560 0.2448
0.2381 0.2371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.98217953
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -405800.62421869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34916639
PAW double counting = 61035.02063088 -59414.01800606
entropy T*S EENTRO = -0.00128021
eigenvalues EBANDS = -2591.26135437
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.09487702 eV
energy without entropy = -412.09359681 energy(sigma->0) = -412.09445028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9226
total energy-change (2. order) :-0.1507915E-01 (-0.1022460E-04)
number of electron 674.0000011 magnetization -0.0548096
augmentation part 200.1733586 magnetization -0.0642047
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.093120 electrons x Angstroem
Tr[quadrupol] -14337.462614
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000254 eV
added-field ion interaction 4.088946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11154E-01 rms(broyden)= 0.11154E-01
rms(prec ) = 0.12386E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2720
18.4306 7.7673 2.6709 2.1152 2.1152 2.0765 2.0765 1.0741 1.0741 1.1735
1.1735 0.8534 0.8534 0.7468 0.7468 0.6246 0.6246 0.6729 0.6729 0.6106
0.6106 0.3830 0.3830 0.3862 0.3635 0.3635 0.3268 0.3268 0.1667 0.1697
0.1788 0.1853 0.2023 0.2023 0.3019 0.2162 0.2633 0.2633 0.2704 0.2488
0.2488 0.2439 0.2373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.74102980
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -405802.00994196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34020444
PAW double counting = 61035.29894520 -59414.29828502
entropy T*S EENTRO = -0.00128746
eigenvalues EBANDS = -2589.63862670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.10995617 eV
energy without entropy = -412.10866872 energy(sigma->0) = -412.10952702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11434
total energy-change (2. order) :-0.1489017E-01 (-0.2590343E-04)
number of electron 674.0000011 magnetization -0.0316155
augmentation part 200.1722575 magnetization -0.0139907
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.078097 electrons x Angstroem
Tr[quadrupol] -14337.593511
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000178 eV
added-field ion interaction 3.429301 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98244E-02 rms(broyden)= 0.98220E-02
rms(prec ) = 0.10743E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2754
18.3009 7.8507 2.8683 2.0876 2.0876 2.3145 2.0627 1.3803 1.3803 1.0589
1.0589 0.8295 0.8295 0.8491 0.8491 0.8506 0.6215 0.6215 0.6342 0.6342
0.5733 0.5733 0.3013 0.3013 0.3862 0.3606 0.3606 0.3322 0.3322 0.3093
0.1667 0.1694 0.1784 0.1850 0.2016 0.2016 0.2770 0.2770 0.2193 0.2681
0.2475 0.2475 0.2368 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.08146076
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -405805.01040807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32980781
PAW double counting = 61034.44795187 -59413.45187569
entropy T*S EENTRO = -0.00134603
eigenvalues EBANDS = -2585.97844253
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.12484634 eV
energy without entropy = -412.12350032 energy(sigma->0) = -412.12439767
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9558
total energy-change (2. order) :-0.3853796E-02 (-0.9710299E-05)
number of electron 674.0000011 magnetization -0.0316234
augmentation part 200.1700536 magnetization -0.0212345
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.068600 electrons x Angstroem
Tr[quadrupol] -14337.707120
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000138 eV
added-field ion interaction 3.012284 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65388E-02 rms(broyden)= 0.65366E-02
rms(prec ) = 0.70913E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0843
11.2853 6.4626 2.7115 2.1400 1.6455 1.6455 1.4061 1.4061 1.0344 1.0344
1.0877 0.8924 0.8924 0.7305 0.7305 0.6797 0.6797 0.5994 0.5204 0.5204
0.5104 0.3905 0.1327 0.3578 0.3335 0.2482 0.2482 0.1673 0.1731 0.1774
0.1811 0.1982 0.3109 0.3109 0.2942 0.2681 0.2309 0.2482 0.2433 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.66448356
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -405807.86616486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33288187
PAW double counting = 61034.96721962 -59413.97482455
entropy T*S EENTRO = -0.00134458
eigenvalues EBANDS = -2582.70895671
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.12870014 eV
energy without entropy = -412.12735556 energy(sigma->0) = -412.12825195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9284
total energy-change (2. order) :-0.3590076E-02 (-0.8532387E-05)
number of electron 674.0000011 magnetization -0.0481834
augmentation part 200.1686610 magnetization -0.0399987
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.061483 electrons x Angstroem
Tr[quadrupol] -14337.764006
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000111 eV
added-field ion interaction 2.699754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49912E-02 rms(broyden)= 0.49891E-02
rms(prec ) = 0.53876E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0893
11.8168 6.5696 2.7672 2.1478 1.6565 1.6565 1.4212 1.4212 1.0297 1.0297
1.0886 0.9172 0.9172 0.7294 0.7294 0.6731 0.6731 0.6316 0.5926 0.5926
0.5253 0.1340 0.3978 0.3688 0.1673 0.1750 0.1750 0.1798 0.1898 0.3207
0.3207 0.3138 0.3138 0.2493 0.2493 0.2934 0.2659 0.2286 0.2485 0.2423
0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.35198077
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -405809.56286985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33247790
PAW double counting = 61034.92311292 -59413.93250025
entropy T*S EENTRO = -0.00139910
eigenvalues EBANDS = -2580.70109813
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.13229022 eV
energy without entropy = -412.13089112 energy(sigma->0) = -412.13182385
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7887
total energy-change (2. order) :-0.1619112E-02 (-0.3045197E-05)
number of electron 674.0000011 magnetization -0.0154285
augmentation part 200.1689549 magnetization -0.0045953
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.059180 electrons x Angstroem
Tr[quadrupol] -14337.765147
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000102 eV
added-field ion interaction 2.598636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42771E-02 rms(broyden)= 0.42766E-02
rms(prec ) = 0.44852E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1103
12.2412 6.8204 2.9643 2.2977 1.7311 1.7311 1.3292 1.3292 1.0824 1.0824
1.2343 0.9817 0.9817 0.7327 0.7327 0.7359 0.7359 0.6966 0.6966 0.4864
0.4864 0.5281 0.3978 0.1360 0.3680 0.3489 0.2439 0.2439 0.1675 0.1732
0.1732 0.1776 0.1836 0.3142 0.3080 0.2930 0.2146 0.2713 0.2383 0.2417
0.2473 0.2505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.25087142
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -405809.69093294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33013235
PAW double counting = 61034.70403715 -59413.71547628
entropy T*S EENTRO = -0.00137097
eigenvalues EBANDS = -2580.46917558
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.13390933 eV
energy without entropy = -412.13253835 energy(sigma->0) = -412.13345234
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8561
total energy-change (2. order) :-0.1329174E-02 (-0.6253639E-05)
number of electron 674.0000011 magnetization 0.0091908
augmentation part 200.1679339 magnetization 0.0122194
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.054257 electrons x Angstroem
Tr[quadrupol] -14337.858899
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000086 eV
added-field ion interaction 3.353791 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18925E-02 rms(broyden)= 0.18898E-02
rms(prec ) = 0.21211E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1108
12.1257 6.6661 3.2027 2.3426 1.4338 1.4338 1.7130 1.7130 1.1461 1.1461
1.4484 1.0033 1.0033 0.7419 0.7419 0.7683 0.7683 0.7095 0.7095 0.5471
0.4865 0.4865 0.4431 0.3959 0.3676 0.3485 0.1359 0.2447 0.2447 0.1673
0.1715 0.1715 0.1775 0.1835 0.3134 0.3074 0.2935 0.2146 0.2711 0.2382
0.2420 0.2496 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.00604216
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -405810.98667474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33073545
PAW double counting = 61034.92788054 -59413.94111427
entropy T*S EENTRO = -0.00140313
eigenvalues EBANDS = -2579.92871002
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.13523850 eV
energy without entropy = -412.13383537 energy(sigma->0) = -412.13477079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6955
total energy-change (2. order) :-0.3387118E-03 (-0.1544599E-05)
number of electron 674.0000011 magnetization 0.0088914
augmentation part 200.1673063 magnetization 0.0067899
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.051652 electrons x Angstroem
Tr[quadrupol] -14337.897074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000078 eV
added-field ion interaction 3.346870 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11909E-02 rms(broyden)= 0.11897E-02
rms(prec ) = 0.12875E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1214
12.4401 6.6487 3.6083 2.2511 2.1587 1.4249 1.4249 1.1454 1.1454 1.4818
1.4818 1.0801 1.0801 0.8366 0.8366 0.7349 0.7349 0.7008 0.7008 0.6269
0.5009 0.5009 0.5113 0.3963 0.3679 0.1337 0.3476 0.2465 0.2465 0.1669
0.1708 0.1708 0.1775 0.1831 0.3137 0.3086 0.3086 0.2164 0.2820 0.2712
0.2387 0.2403 0.2497 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.99912992
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -405811.83638656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33212610
PAW double counting = 61035.14424090 -59414.15790902
entropy T*S EENTRO = -0.00140349
eigenvalues EBANDS = -2579.07338059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.13557722 eV
energy without entropy = -412.13417373 energy(sigma->0) = -412.13510939
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6522
total energy-change (2. order) :-0.2500514E-03 (-0.7946189E-06)
number of electron 674.0000011 magnetization 0.0102324
augmentation part 200.1671715 magnetization 0.0079618
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.050032 electrons x Angstroem
Tr[quadrupol] -14337.908323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000073 eV
added-field ion interaction 3.092629 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80659E-03 rms(broyden)= 0.80582E-03
rms(prec ) = 0.88204E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9643
8.4397 3.7564 1.6496 1.6496 2.1231 2.1231 2.0102 2.0102 1.0009 1.0009
0.8396 0.8396 0.9471 0.9471 0.8502 0.6539 0.6539 0.6051 0.5014 0.5014
0.4793 0.4666 0.3937 0.3643 0.3643 0.1352 0.1661 0.1713 0.1713 0.1775
0.1973 0.3104 0.2989 0.2731 0.2701 0.2550 0.2399 0.2399 0.2481 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.74489312
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -405812.35347759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33265549
PAW double counting = 61035.03639171 -59414.04933672
entropy T*S EENTRO = -0.00140014
eigenvalues EBANDS = -2578.30355865
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.13582727 eV
energy without entropy = -412.13442712 energy(sigma->0) = -412.13536055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5254
total energy-change (2. order) :-0.1234607E-03 (-0.2798515E-06)
number of electron 674.0000011 magnetization -0.0002587
augmentation part 200.1672170 magnetization -0.0031873
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.050303 electrons x Angstroem
Tr[quadrupol] -14337.904749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000074 eV
added-field ion interaction 3.109347 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82536E-03 rms(broyden)= 0.82490E-03
rms(prec ) = 0.92342E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9730
8.9345 3.7143 2.2482 2.2482 2.0438 2.0438 1.6335 1.6335 1.0759 1.0264
1.0264 0.8469 0.8469 0.8831 0.8831 0.6581 0.6581 0.6472 0.5350 0.5350
0.4645 0.4645 0.3946 0.3623 0.3623 0.1354 0.3289 0.1661 0.1708 0.1708
0.1776 0.1971 0.3090 0.2971 0.2726 0.2696 0.2552 0.2398 0.2398 0.2481
0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.76161075
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -405812.30515896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33249840
PAW double counting = 61034.94704252 -59413.95907289
entropy T*S EENTRO = -0.00139542
eigenvalues EBANDS = -2578.36948064
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.13595073 eV
energy without entropy = -412.13455531 energy(sigma->0) = -412.13548559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4756
total energy-change (2. order) :-0.1184319E-03 (-0.2952269E-06)
number of electron 674.0000011 magnetization -0.0014865
augmentation part 200.1673808 magnetization -0.0020763
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.049808 electrons x Angstroem
Tr[quadrupol] -14337.912923
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000073 eV
added-field ion interaction 3.078730 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41291E-03 rms(broyden)= 0.41200E-03
rms(prec ) = 0.47103E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9817
9.4472 3.7055 2.3083 2.3083 2.0427 2.0427 1.6292 1.6292 1.1809 1.0117
1.0117 0.8700 0.8700 0.8966 0.8966 0.6887 0.6887 0.6389 0.5668 0.5668
0.5309 0.4447 0.4447 0.3920 0.3642 0.3642 0.1361 0.1661 0.1707 0.1707
0.1776 0.1962 0.3104 0.3034 0.2907 0.2726 0.2682 0.2562 0.2388 0.2388
0.2478 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.73099527
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -405812.46478511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33228271
PAW double counting = 61034.82044763 -59413.83227488
entropy T*S EENTRO = -0.00139361
eigenvalues EBANDS = -2578.17934669
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.13606916 eV
energy without entropy = -412.13467555 energy(sigma->0) = -412.13560462
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4357
total energy-change (2. order) :-0.8132261E-04 (-0.1652790E-06)
number of electron 674.0000011 magnetization 0.0023257
augmentation part 200.1674678 magnetization 0.0020295
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.049607 electrons x Angstroem
Tr[quadrupol] -14337.917058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000072 eV
added-field ion interaction 3.066304 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36718E-03 rms(broyden)= 0.36616E-03
rms(prec ) = 0.42784E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9832
9.4674 3.8099 2.6051 2.2446 2.0718 2.0718 1.6288 1.6288 1.2281 0.9181
0.9181 1.0306 1.0306 0.8851 0.8851 0.6781 0.6781 0.7536 0.6086 0.6086
0.5397 0.4510 0.4510 0.3934 0.3670 0.3670 0.1362 0.1661 0.1707 0.1707
0.1777 0.1963 0.3206 0.3109 0.2185 0.2941 0.2713 0.2713 0.2638 0.2540
0.2497 0.2403 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.71857021
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -405812.56997198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33221670
PAW double counting = 61034.82065954 -59413.83253879
entropy T*S EENTRO = -0.00139260
eigenvalues EBANDS = -2578.06169907
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.13615048 eV
energy without entropy = -412.13475788 energy(sigma->0) = -412.13568628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3985
total energy-change (2. order) :-0.1020632E-03 (-0.1199661E-06)
number of electron 674.0000011 magnetization 0.0046200
augmentation part 200.1674529 magnetization 0.0035807
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.049312 electrons x Angstroem
Tr[quadrupol] -14337.924061
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000071 eV
added-field ion interaction 3.048078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30583E-03 rms(broyden)= 0.30463E-03
rms(prec ) = 0.34545E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9850
9.4676 3.8688 2.8734 2.2158 2.0702 2.0702 1.6342 1.6342 1.3892 0.9070
0.9070 1.0054 1.0054 0.9212 0.8593 0.8593 0.6773 0.6773 0.6660 0.6660
0.5119 0.5006 0.5006 0.4384 0.3967 0.3656 0.3656 0.1350 0.1661 0.1710
0.1710 0.1960 0.1773 0.1841 0.3115 0.3013 0.2889 0.2735 0.2699 0.2402
0.2563 0.2500 0.2500 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.70034495
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -405812.75940930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33239846
PAW double counting = 61034.85923993 -59413.87113431
entropy T*S EENTRO = -0.00139089
eigenvalues EBANDS = -2577.85430690
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.13625255 eV
energy without entropy = -412.13486165 energy(sigma->0) = -412.13578891
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3880
total energy-change (2. order) :-0.6744765E-04 (-0.1004898E-06)
number of electron 674.0000011 magnetization 0.0061181
augmentation part 200.1674676 magnetization 0.0046432
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.049104 electrons x Angstroem
Tr[quadrupol] -14337.929456
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000071 eV
added-field ion interaction 3.035261 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28200E-03 rms(broyden)= 0.28070E-03
rms(prec ) = 0.30109E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9577
8.5713 3.3595 2.4863 1.6383 1.6383 2.0745 1.7917 1.7917 1.0742 1.0742
1.0852 0.9565 0.6018 0.6018 0.8009 0.6423 0.6423 0.6736 0.6538 0.6538
0.5144 0.4194 0.3944 0.3654 0.3393 0.1590 0.1650 0.1707 0.1805 0.1805
0.1764 0.3083 0.3050 0.2385 0.2435 0.2533 0.2533 0.2866 0.2712 0.2727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.68752823
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -405812.90737506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33257399
PAW double counting = 61034.89396935 -59413.90593595
entropy T*S EENTRO = -0.00139115
eigenvalues EBANDS = -2577.69369492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.13631999 eV
energy without entropy = -412.13492884 energy(sigma->0) = -412.13585628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) :-0.4826854E-04 (-0.1403520E-06)
number of electron 674.0000011 magnetization 0.0044155
augmentation part 200.1675282 magnetization 0.0026324
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.050368 electrons x Angstroem
Tr[quadrupol] -14337.838178
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000074 eV
added-field ion interaction 1.159730 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14128E-02 rms(broyden)= 0.14124E-02
rms(prec ) = 0.20464E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9601
8.8130 3.3604 2.5203 1.7108 1.7108 2.2027 1.7366 1.7366 1.1286 1.1286
1.1458 0.9504 0.8032 0.6778 0.6778 0.7178 0.7178 0.0268 0.6606 0.5692
0.5692 0.5132 0.5132 0.4055 0.3798 0.3570 0.3379 0.1658 0.1725 0.1725
0.1799 0.1763 0.3057 0.3045 0.2851 0.2386 0.2433 0.2534 0.2534 0.2716
0.2684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.81199314
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -405813.07868430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33281630
PAW double counting = 61034.90505573 -59413.91709580
entropy T*S EENTRO = -0.00139136
eigenvalues EBANDS = -2575.64706749
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.13636826 eV
energy without entropy = -412.13497690 energy(sigma->0) = -412.13590447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2726
total energy-change (2. order) :-0.4494723E-06 (-0.2115109E-07)
number of electron 674.0000011 magnetization 0.0044155
augmentation part 200.1675282 magnetization 0.0026324
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.050900 electrons x Angstroem
Tr[quadrupol] -14337.791457
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000076 eV
added-field ion interaction 0.260780 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.91304237
Ewald energy TEWEN = 355944.50737221
-Hartree energ DENC = -405813.04873618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33270875
PAW double counting = 61034.89681681 -59413.90885810
entropy T*S EENTRO = -0.00139080
eigenvalues EBANDS = -2574.77795709
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.13636871 eV
energy without entropy = -412.13497792 energy(sigma->0) = -412.13590511
--------------------------------------------------------------------------------------------------------
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 -73.9773 2 -73.9696 3 -73.9748 4 -73.9705 5 -73.9657
6 -73.9574 7 -73.9644 8 -73.9693 9 -73.9726 10 -73.9716
11 -73.9772 12 -73.9624 13 -73.9740 14 -73.9738 15 -73.9760
16 -73.9711 17 -74.4893 18 -74.4888 19 -74.4751 20 -74.4632
21 -74.4773 22 -74.4710 23 -74.4719 24 -74.4865 25 -74.4649
26 -74.4696 27 -74.4639 28 -74.4694 29 -74.5003 30 -74.4860
31 -74.4774 32 -74.4768 33 -74.4500 34 -74.4216 35 -74.4702
36 -74.4642 37 -74.4605 38 -74.4602 39 -74.4670 40 -74.4634
41 -74.4458 42 -74.4485 43 -74.4418 44 -74.4464 45 -74.4447
46 -74.4663 47 -74.5097 48 -74.4521 49 -73.9187 50 -73.9422
51 -73.9041 52 -73.9712 53 -74.1104 54 -73.9274 55 -73.9250
56 -73.9541 57 -73.9523 58 -73.9363 59 -73.9409 60 -73.9802
61 -73.9554 62 -73.9269 63 -73.9312 64 -73.9579 65 -38.3379
66 -40.8448 67 -38.5180 68 -39.5791 69 -75.4758 70 -76.3260
71 -76.9926 72 -75.0741 73 -95.1252
E-fermi : -0.2898 XC(G=0): -5.1365 alpha+bet : -5.3834
Fermi energy: -0.2898176992
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.8893 1.00000
2 -20.6483 1.00000
3 -20.0194 1.00000
4 -18.3325 1.00000
5 -12.5404 1.00000
6 -9.9114 1.00000
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321 -0.4152 1.00112
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326 -0.2541 0.03495
327 -0.2494 0.00778
328 -0.2476 -0.00060
329 -0.2467 -0.00414
330 -0.2461 -0.00684
331 -0.2432 -0.01670
332 -0.2415 -0.02120
333 -0.2409 -0.02268
334 -0.2368 -0.03033
335 -0.2255 -0.03493
336 -0.1997 -0.01435
337 -0.1990 -0.01379
338 -0.1944 -0.01063
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349 0.0119 -0.00000
350 0.0125 -0.00000
351 0.0159 -0.00000
352 0.0179 -0.00000
353 0.1165 -0.00000
354 0.2805 -0.00000
355 0.2812 -0.00000
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370 1.7714 0.00000
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375 2.1134 0.00000
376 2.1173 0.00000
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383 2.3107 0.00000
384 2.3129 0.00000
385 2.3862 0.00000
386 2.4366 0.00000
387 2.4448 0.00000
388 2.4590 0.00000
389 2.6907 0.00000
390 2.7874 0.00000
391 2.7897 0.00000
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393 3.4094 0.00000
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395 3.4275 0.00000
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397 3.5208 0.00000
398 3.5511 0.00000
399 4.3301 0.00000
400 4.3941 0.00000
401 4.4270 0.00000
402 4.4529 0.00000
403 4.4991 0.00000
404 4.6283 0.00000
405 4.8625 0.00000
406 5.0788 0.00000
407 5.1797 0.00000
408 5.2462 0.00000
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410 5.3148 0.00000
411 5.3325 0.00000
412 5.3527 0.00000
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414 5.6093 0.00000
415 5.7051 0.00000
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420 5.8809 0.00000
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422 6.0365 0.00000
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424 6.2884 0.00000
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427 6.4236 0.00000
428 6.4430 0.00000
429 6.4613 0.00000
430 6.5698 0.00000
431 6.6964 0.00000
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soft charge-density along one line, 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) -37.87966
E6 (eV) : -20.0433
E8 (eV) : -17.8364
% 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 391552.84132390822.30039************ -396.43399 -299.76693 134.65399
Hartree401761.89440401180.42177************ -265.83625 -214.70112 117.33427
E(xc) -2990.38535 -2991.06300 -3008.60538 -0.45993 -0.45649 0.15218
Local ************************811408.85497 650.22663 508.54495 -250.15066
n-local 307.63089 306.14117 250.50054 -1.21323 2.60744 1.20213
augment 3337.03734 3338.87399 3447.20511 0.58971 -0.70028 -0.71878
Kinetic 9867.54616 9873.43801 10134.34443 13.26640 4.03605 -6.97348
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.83165 -39.76503 -26.83764 0.03178 0.02312 0.00514
-------------------------------------------------------------------------------------
Total -67.50639 -61.28597 -1.37400 0.17111 -0.41325 -4.49520
in kB -34.97216 -31.74963 -0.71181 0.08865 -0.21409 -2.32877
external pressure = -22.48 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
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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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0.727E-01 -.228E+00 0.288E+04 -.805E-01 0.220E+00 -.288E+04 0.775E-03 0.160E-01 -.116E+01 0.191E-03 -.961E-03 0.320E-01
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0.398E+00 -.356E+00 0.288E+04 -.402E+00 0.372E+00 -.288E+04 0.748E-02 -.127E-01 -.111E+01 0.104E-03 -.139E-02 0.319E-01
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0.404E+00 0.278E+00 0.288E+04 -.394E+00 -.268E+00 -.288E+04 -.275E-02 -.902E-02 -.116E+01 -.954E-03 -.407E-03 0.324E-01
0.275E+00 0.410E+00 0.288E+04 -.260E+00 -.387E+00 -.288E+04 -.117E-01 -.212E-01 -.113E+01 -.457E-03 0.614E-03 0.327E-01
0.316E+00 0.208E+00 0.288E+04 -.335E+00 -.202E+00 -.288E+04 0.173E-01 -.591E-02 -.116E+01 0.582E-03 -.576E-03 0.326E-01
0.997E-01 -.123E+01 0.107E+04 -.912E-01 0.124E+01 -.107E+04 -.123E-01 -.164E-01 -.265E+00 -.409E-03 -.301E-03 0.108E+00
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-.672E+01 -.171E+02 -.760E+03 0.671E+01 0.171E+02 0.760E+03 0.161E-01 0.399E-01 0.482E+00 0.498E-03 0.148E-02 0.109E+00
-.285E+01 -.253E+01 -.773E+03 0.280E+01 0.255E+01 0.773E+03 0.412E-01 -.861E-02 0.510E+00 0.117E-02 0.994E-04 0.109E+00
0.363E+01 -.193E+02 -.764E+03 -.362E+01 0.190E+02 0.764E+03 0.263E-01 0.193E+00 0.271E+00 0.404E-03 0.996E-04 0.109E+00
-.302E+01 0.570E+01 -.768E+03 0.301E+01 -.565E+01 0.768E+03 -.524E-02 -.418E-01 0.492E+00 0.587E-03 -.206E-03 0.109E+00
0.120E+02 0.666E+02 -.244E+04 -.118E+02 -.669E+02 0.244E+04 -.284E+00 0.318E+00 0.102E+01 -.180E-02 0.238E-03 0.351E-01
0.266E+02 0.606E+02 -.260E+04 -.266E+02 -.607E+02 0.260E+04 0.540E-02 0.175E+00 0.105E+01 -.110E-02 -.449E-03 0.339E-01
0.762E+02 0.676E+02 -.252E+04 -.768E+02 -.687E+02 0.252E+04 0.501E+00 0.999E+00 0.209E+01 0.808E-04 0.268E-03 0.345E-01
-.772E+01 0.717E+02 -.257E+04 0.771E+01 -.718E+02 0.257E+04 -.414E-02 0.180E+00 0.812E+00 -.341E-03 -.103E-02 0.344E-01
0.203E+02 -.907E+02 -.244E+04 -.198E+02 0.917E+02 0.244E+04 -.608E+00 -.117E+01 0.222E+01 -.811E-03 -.791E-05 0.344E-01
0.147E+02 -.291E+02 -.261E+04 -.148E+02 0.293E+02 0.260E+04 0.123E+00 -.191E+00 0.975E+00 0.605E-03 -.598E-03 0.347E-01
0.582E+02 -.290E+02 -.257E+04 -.588E+02 0.292E+02 0.257E+04 0.560E+00 -.188E+00 0.143E+01 0.100E-02 -.271E-03 0.348E-01
0.820E+01 0.307E+01 -.263E+04 -.825E+01 -.306E+01 0.263E+04 0.443E-01 0.367E-02 0.982E+00 -.584E-03 0.169E-03 0.339E-01
0.994E+01 0.161E+02 -.263E+04 -.997E+01 -.162E+02 0.263E+04 0.518E-01 0.131E+00 0.102E+01 0.314E-03 -.202E-03 0.334E-01
-.691E+01 0.158E+02 -.261E+04 0.682E+01 -.158E+02 0.261E+04 0.114E+00 0.104E-01 0.105E+01 0.120E-02 -.559E-03 0.338E-01
-.291E+02 0.214E+02 -.261E+04 0.292E+02 -.215E+02 0.261E+04 -.587E-01 0.317E-01 0.990E+00 0.114E-02 -.852E-03 0.339E-01
-.805E+02 0.278E+02 -.251E+04 0.805E+02 -.279E+02 0.251E+04 -.128E+00 0.147E-01 0.667E+00 0.582E-03 -.171E-03 0.340E-01
-.171E+02 -.328E+02 -.262E+04 0.171E+02 0.327E+02 0.262E+04 0.104E-01 0.506E-01 0.102E+01 -.423E-04 0.863E-03 0.334E-01
-.454E+02 -.845E+02 -.248E+04 0.457E+02 0.844E+02 0.248E+04 -.297E+00 0.143E+00 0.196E+00 -.587E-03 0.135E-02 0.347E-01
-.606E+01 -.610E+02 -.260E+04 0.622E+01 0.611E+02 0.260E+04 -.165E+00 -.155E+00 0.101E+01 0.155E-04 0.244E-03 0.339E-01
-.433E+02 -.327E+02 -.260E+04 0.433E+02 0.327E+02 0.260E+04 -.165E-02 -.173E-01 0.101E+01 0.390E-03 0.976E-03 0.335E-01
-.439E+01 0.373E+02 -.263E+03 0.540E+01 -.373E+02 0.264E+03 0.403E+00 0.251E+00 0.116E+01 -.209E-04 0.900E-04 -.248E-02
-.263E+02 -.325E+02 -.218E+03 0.285E+02 0.342E+02 0.204E+03 -.115E+01 -.178E+01 0.942E+01 -.165E-03 -.458E-04 -.234E-02
-.177E+02 0.324E+02 -.293E+03 0.218E+02 -.356E+02 0.295E+03 -.455E+01 0.300E+01 -.152E+01 -.570E-03 0.397E-03 -.288E-02
-.274E+01 -.907E+02 -.331E+03 0.392E+01 0.957E+02 0.333E+03 -.218E+01 -.618E+01 -.226E+01 -.206E-03 -.788E-03 -.308E-02
-.124E+03 -.220E+03 -.169E+04 0.119E+03 0.237E+03 0.171E+04 0.483E+01 -.144E+02 -.109E+02 -.715E-03 -.108E-02 -.167E-01
0.198E+03 -.279E+02 -.183E+04 -.232E+03 0.110E+02 0.181E+04 0.353E+02 0.193E+02 0.103E+02 0.836E-03 0.376E-03 -.167E-01
-.244E+03 0.223E+03 -.167E+04 0.278E+03 -.243E+03 0.167E+04 -.356E+02 0.165E+02 0.837E+00 -.109E-02 0.705E-03 -.180E-01
0.221E+03 0.434E+02 -.176E+04 -.244E+03 -.387E+02 0.176E+04 0.264E+02 -.831E+01 0.279E+01 -.272E-03 0.673E-03 -.191E-01
-.990E+01 0.320E+02 -.186E+04 0.101E+02 -.296E+02 0.188E+04 -.378E+01 0.135E+01 -.191E+02 -.114E-03 0.109E-03 -.186E-01
-----------------------------------------------------------------------------------------------
-.195E+02 -.989E+01 0.280E+01 -.284E-12 0.107E-13 -.909E-11 0.195E+02 0.989E+01 -.721E+01 -.225E-02 0.513E-03 0.442E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.98493 6.35658 0.05648 -0.003648 0.006877 -0.180385
9.59911 8.75709 0.05622 0.000111 0.010712 -0.193360
8.21340 6.35643 0.05693 0.010018 0.004744 -0.159312
6.82756 8.75718 0.05670 0.010754 0.014576 -0.166277
12.37061 3.95596 0.05663 -0.006298 -0.000188 -0.169155
10.98497 1.55579 0.05630 -0.002207 0.009814 -0.190730
9.59933 3.95609 0.05633 0.013389 0.001548 -0.186371
2.66958 1.55560 0.05610 -0.007842 -0.000684 -0.197579
15.14254 8.75714 0.05690 0.000064 0.013334 -0.156295
13.75649 6.35655 0.05675 -0.006894 0.007516 -0.169533
12.37058 8.75693 0.05676 -0.006718 0.005674 -0.166084
5.44150 6.35651 0.05647 0.003466 0.001961 -0.178137
8.21340 1.55564 0.05637 0.008033 0.004509 -0.184905
6.82757 3.95600 0.05699 0.006245 0.000247 -0.152735
5.44149 1.55565 0.05677 0.003469 0.002261 -0.162150
4.05551 3.95594 0.05678 -0.001189 -0.000573 -0.164827
12.37075 7.15630 2.32893 -0.004203 -0.004976 0.131621
10.98487 4.75593 2.32898 -0.000292 -0.003686 0.143384
9.59903 7.15685 2.32912 -0.006821 0.022441 0.137194
13.75779 4.75627 2.32974 0.037528 -0.000810 0.150813
10.98463 9.55659 2.32916 -0.012850 -0.011488 0.144240
4.05592 2.35604 2.32942 0.010988 0.004985 0.149559
8.21347 9.55670 2.32840 0.017872 -0.009285 0.112909
12.37166 2.35597 2.32908 0.039577 -0.001138 0.144535
8.21222 4.75664 2.33003 -0.037315 0.029751 0.170434
6.82656 7.15555 2.33002 -0.026908 -0.034444 0.179910
5.44103 4.75650 2.33133 -0.010974 0.007625 0.219607
15.14299 7.15500 2.33024 0.021485 -0.055639 0.182069
9.59895 2.35579 2.32877 0.005319 -0.006214 0.129271
13.75659 9.55650 2.32907 -0.008203 -0.019711 0.142601
6.82644 2.35596 2.32960 -0.043197 0.007429 0.156547
16.52836 9.55506 2.32997 0.009607 -0.069266 0.190204
5.44274 3.15182 4.59602 0.013833 0.003051 0.009656
4.05862 5.54927 4.59744 -0.066468 -0.025617 -0.127118
2.67197 3.15091 4.58678 -0.009376 -0.005556 0.033143
12.36833 5.54627 4.57986 -0.001208 -0.002677 0.042407
6.82946 0.75058 4.58191 0.019810 0.016133 0.065707
10.98324 7.94827 4.58273 -0.003124 -0.002688 0.048162
4.05365 0.74829 4.58116 0.006333 0.000977 0.043256
13.75518 7.95132 4.58055 0.004398 0.010462 0.056345
9.59723 5.54590 4.58338 0.004652 -0.036308 0.085762
8.21331 3.15159 4.58320 0.032147 -0.018001 0.062399
6.82370 5.55134 4.59912 0.011969 -0.006043 0.017578
10.98338 3.14692 4.58303 -0.023472 0.026435 0.094726
8.21134 7.94977 4.58200 0.010168 0.022455 0.035929
1.28002 0.74944 4.57907 -0.001776 0.008018 0.055019
5.44036 7.94375 4.59372 0.030281 -0.097429 0.198880
9.59966 0.75177 4.58062 -0.018231 0.007802 0.063128
6.84433 3.92721 6.89434 0.016344 -0.055456 0.073805
5.44012 1.52685 6.88195 -0.008234 0.057527 -0.001165
4.04184 3.92410 6.89066 -0.057600 -0.116588 -0.304250
8.21318 1.53641 6.89410 -0.011535 0.082285 0.201400
5.43612 6.35195 6.90289 -0.086561 -0.236378 0.070991
15.13201 8.75519 6.87981 0.013116 -0.010815 0.030260
13.73251 6.34899 6.87253 -0.029189 0.004118 -0.111761
12.36464 8.74248 6.88596 -0.001240 0.016498 -0.026205
2.66419 1.53197 6.88237 0.020568 0.037927 0.004461
12.36069 3.93855 6.88387 0.019550 -0.004552 0.000196
10.98465 1.53961 6.88892 0.000783 -0.000762 -0.044030
9.60331 3.93737 6.90443 -0.136139 -0.065437 0.333384
9.59792 8.73864 6.88683 0.000344 -0.006212 -0.016707
8.23099 6.34613 6.89193 -0.042665 0.037304 -0.155727
6.83440 8.74973 6.88388 -0.005842 -0.003169 0.010368
10.98208 6.34091 6.88936 -0.013836 -0.007587 -0.034482
8.45660 3.27135 9.24835 1.401221 0.314911 1.970424
8.14527 5.49073 9.01563 1.051810 -0.087820 -4.406517
5.63065 4.91017 9.43999 -0.434856 -0.241688 0.350224
5.12439 6.34319 9.42786 -0.996974 -1.202557 -0.339141
8.02606 5.35598 9.90857 0.531083 2.761363 5.343854
4.79325 5.43146 9.10151 0.926020 2.377995 -0.340902
8.90626 3.47657 10.62086 -1.152138 -3.623015 -1.984825
6.18676 4.62957 10.72177 2.593827 -3.663579 3.826892
7.78475 4.35733 11.20142 -3.620156 3.796769 -4.942587
-----------------------------------------------------------------------------------
total drift: -0.000362 -0.000173 0.011440
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -450.0160261580 eV
energy without entropy= -450.0146353626 energy(sigma->0) = -450.01556256
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.204 7.797
2 0.376 0.217 7.203 7.797
3 0.376 0.217 7.203 7.796
4 0.376 0.217 7.204 7.797
5 0.376 0.217 7.205 7.797
6 0.376 0.216 7.206 7.798
7 0.376 0.216 7.205 7.798
8 0.376 0.217 7.204 7.797
9 0.376 0.217 7.204 7.797
10 0.376 0.217 7.204 7.797
11 0.376 0.217 7.203 7.797
12 0.377 0.216 7.204 7.797
13 0.376 0.217 7.204 7.797
14 0.376 0.217 7.204 7.796
15 0.376 0.217 7.203 7.796
16 0.376 0.217 7.204 7.797
17 0.367 0.277 7.198 7.841
18 0.367 0.277 7.197 7.841
19 0.367 0.276 7.199 7.842
20 0.366 0.275 7.200 7.842
21 0.367 0.276 7.199 7.842
22 0.366 0.275 7.199 7.841
23 0.367 0.276 7.200 7.843
24 0.367 0.276 7.198 7.841
25 0.366 0.275 7.200 7.842
26 0.366 0.275 7.199 7.841
27 0.366 0.275 7.199 7.840
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 0.366 0.276 7.198 7.841
32 0.367 0.276 7.199 7.842
33 0.365 0.272 7.197 7.834
34 0.365 0.272 7.201 7.837
35 0.365 0.273 7.195 7.833
36 0.365 0.273 7.197 7.836
37 0.365 0.273 7.197 7.835
38 0.365 0.272 7.197 7.835
39 0.365 0.273 7.197 7.835
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 7.198 7.835
44 0.366 0.273 7.199 7.837
45 0.365 0.272 7.200 7.838
46 0.366 0.273 7.197 7.836
47 0.367 0.275 7.188 7.830
48 0.366 0.273 7.199 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 0.224 7.191 7.773
54 0.375 0.214 7.206 7.795
55 0.372 0.211 7.213 7.795
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 7.791
60 0.374 0.219 7.198 7.791
61 0.376 0.215 7.201 7.792
62 0.380 0.218 7.215 7.813
63 0.374 0.214 7.205 7.793
64 0.375 0.215 7.200 7.791
65 0.685 0.167 0.066 0.918
66 1.215 0.826 0.420 2.462
67 1.118 0.808 0.363 2.288
68 1.116 0.567 0.316 1.999
69 0.144 0.661 0.000 0.805
70 0.151 0.629 0.000 0.779
71 0.156 0.617 0.000 0.773
72 0.156 0.613 0.000 0.769
73 0.528 0.643 0.083 1.254
--------------------------------------------------
tot 28.97 21.21 462.12 512.30
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): 6289.297
User time (sec): 5039.175
System time (sec): 1250.122
Elapsed time (sec): 6292.902
Maximum memory used (kb): 215960.
Average memory used (kb): N/A
Minor page faults: 359384
Major page faults: 9
Voluntary context switches: 3039