./iterations/neb0_image03_iter33_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 01:37:27
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 0.661 0.663 0.001- 3 2.77 2 2.77 7 2.77 11 2.77 10 2.77 5 2.77 17 2.80 19 2.80
18 2.80
2 0.411 0.913 0.001- 3 2.77 1 2.77 11 2.77 15 2.77 4 2.77 8 2.77 23 2.80 21 2.80
19 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 4 2.77 12 2.77 14 2.77 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 2 2.77 12 2.77 3 2.77 8 2.77 23 2.79 32 2.80
26 2.80
5 0.911 0.413 0.001- 8 2.77 16 2.77 6 2.77 7 2.77 10 2.77 1 2.77 20 2.80 18 2.80
24 2.80
6 0.911 0.163 0.001- 4 2.77 8 2.77 9 2.77 5 2.77 13 2.77 7 2.77 29 2.80 24 2.80
32 2.81
7 0.661 0.413 0.001- 1 2.77 14 2.77 3 2.77 5 2.77 13 2.77 6 2.77 18 2.80 25 2.80
29 2.80
8 0.161 0.163 0.001- 5 2.77 16 2.77 6 2.77 15 2.77 4 2.77 2 2.77 23 2.80 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 30 2.80 28 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 16 2.77 12 2.77 17 2.80 28 2.80
20 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 1 2.77 13 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 4 2.77 9 2.77 3 2.77 14 2.77 16 2.77 10 2.77 28 2.80 26 2.80
27 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 14 2.77 15 2.77 6 2.77 7 2.77 29 2.80 30 2.80
31 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 12 2.77 16 2.77 15 2.77 3 2.77 27 2.80 25 2.80
31 2.80
15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 16 2.77 13 2.77 14 2.77 21 2.80 22 2.80
31 2.80
16 0.161 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.77 20 2.80 27 2.80
22 2.80
17 0.744 0.746 0.080- 40 2.76 38 2.77 36 2.77 19 2.77 21 2.77 18 2.77 28 2.77 30 2.77
20 2.77 10 2.80 1 2.80 11 2.80
18 0.744 0.496 0.080- 36 2.76 41 2.77 29 2.77 25 2.77 17 2.77 19 2.77 24 2.77 44 2.77
20 2.77 5 2.80 7 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 38 2.76 21 2.77 17 2.77 23 2.77 26 2.77 18 2.77 25 2.77
41 2.78 3 2.80 1 2.80 2 2.81
20 0.995 0.496 0.080- 34 2.75 36 2.76 24 2.77 28 2.77 22 2.77 27 2.77 17 2.77 18 2.77
35 2.78 16 2.80 5 2.80 10 2.80
21 0.495 0.996 0.080- 39 2.76 23 2.77 38 2.77 19 2.77 30 2.77 17 2.77 31 2.77 22 2.77
37 2.78 11 2.80 15 2.80 2 2.80
22 0.245 0.246 0.080- 31 2.77 33 2.77 27 2.77 39 2.77 24 2.77 35 2.77 20 2.77 21 2.77
23 2.77 15 2.80 16 2.80 8 2.80
23 0.245 0.996 0.080- 39 2.77 21 2.77 45 2.77 24 2.77 19 2.77 46 2.77 32 2.77 22 2.77
26 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 46 2.76 35 2.76 20 2.77 44 2.77 22 2.77 23 2.77 18 2.77 29 2.78
32 2.78 8 2.80 5 2.80 6 2.80
25 0.494 0.496 0.080- 43 2.75 41 2.77 26 2.77 27 2.77 18 2.77 31 2.77 29 2.77 19 2.77
42 2.77 14 2.80 3 2.80 7 2.80
26 0.245 0.746 0.080- 45 2.76 43 2.77 47 2.77 32 2.77 25 2.77 27 2.77 28 2.77 19 2.77
23 2.78 12 2.80 3 2.80 4 2.80
27 0.245 0.496 0.080- 34 2.76 43 2.77 22 2.77 31 2.77 28 2.77 20 2.77 25 2.77 26 2.77
33 2.77 14 2.80 16 2.80 12 2.80
28 0.995 0.746 0.080- 34 2.76 40 2.76 20 2.77 27 2.77 32 2.77 47 2.77 26 2.77 17 2.77
30 2.78 12 2.80 9 2.80 10 2.80
29 0.745 0.246 0.080- 42 2.76 44 2.77 18 2.77 30 2.77 48 2.77 25 2.77 31 2.77 32 2.78
24 2.78 6 2.80 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 37 2.77 48 2.77 21 2.77 31 2.77 29 2.77 17 2.77 32 2.77
28 2.78 9 2.80 13 2.80 11 2.80
31 0.494 0.246 0.080- 33 2.76 22 2.77 27 2.77 42 2.77 37 2.77 21 2.77 30 2.77 25 2.77
29 2.77 15 2.80 14 2.80 13 2.80
32 0.995 0.996 0.080- 46 2.76 47 2.77 26 2.77 48 2.77 28 2.77 23 2.77 30 2.77 29 2.78
24 2.78 9 2.80 4 2.80 6 2.81
33 0.329 0.329 0.158- 31 2.76 22 2.77 49 2.77 37 2.77 43 2.77 27 2.77 35 2.77 42 2.77
39 2.78 34 2.78 51 2.78 50 2.81
34 0.078 0.579 0.157- 20 2.75 27 2.76 28 2.76 35 2.77 47 2.77 33 2.78 36 2.78 40 2.78
53 2.78 43 2.78 55 2.79 51 2.80
35 0.078 0.329 0.158- 51 2.76 24 2.76 22 2.77 34 2.77 39 2.77 46 2.77 36 2.77 33 2.77
44 2.78 20 2.78 58 2.80 57 2.80
36 0.828 0.579 0.157- 18 2.76 20 2.76 41 2.77 44 2.77 17 2.77 55 2.77 38 2.77 35 2.77
34 2.78 40 2.78 64 2.80 58 2.81
37 0.578 0.079 0.158- 42 2.77 48 2.77 30 2.77 40 2.77 33 2.77 31 2.77 21 2.78 39 2.78
38 2.78 50 2.79 56 2.80 52 2.82
38 0.578 0.829 0.158- 19 2.76 17 2.77 21 2.77 39 2.77 36 2.77 45 2.77 40 2.77 41 2.78
37 2.78 56 2.80 61 2.80 64 2.81
39 0.328 0.079 0.158- 21 2.76 22 2.77 45 2.77 23 2.77 38 2.77 35 2.77 46 2.77 33 2.78
37 2.78 50 2.80 57 2.80 61 2.80
40 0.828 0.830 0.157- 30 2.76 28 2.76 17 2.76 37 2.77 48 2.77 38 2.77 47 2.77 55 2.78
34 2.78 36 2.78 56 2.80 54 2.80
41 0.578 0.578 0.158- 43 2.76 36 2.77 42 2.77 44 2.77 25 2.77 18 2.77 62 2.78 38 2.78
19 2.78 45 2.78 64 2.79 60 2.82
42 0.579 0.328 0.158- 48 2.76 44 2.76 29 2.76 37 2.77 41 2.77 49 2.77 31 2.77 43 2.77
33 2.77 25 2.77 60 2.81 52 2.82
43 0.329 0.579 0.158- 25 2.75 41 2.76 27 2.77 26 2.77 53 2.77 33 2.77 42 2.77 45 2.77
47 2.78 34 2.78 49 2.79 62 2.80
44 0.828 0.329 0.158- 42 2.76 29 2.77 41 2.77 48 2.77 36 2.77 24 2.77 46 2.77 18 2.77
35 2.78 58 2.79 59 2.80 60 2.81
45 0.328 0.829 0.158- 26 2.76 19 2.76 39 2.77 23 2.77 47 2.77 46 2.77 38 2.77 43 2.77
41 2.78 62 2.78 61 2.80 63 2.80
46 0.078 0.079 0.158- 32 2.76 24 2.76 44 2.77 45 2.77 47 2.77 23 2.77 48 2.77 35 2.77
39 2.77 57 2.79 59 2.80 63 2.80
47 0.078 0.829 0.158- 53 2.75 32 2.77 26 2.77 45 2.77 46 2.77 28 2.77 40 2.77 34 2.77
48 2.78 43 2.78 63 2.80 54 2.80
48 0.828 0.079 0.158- 42 2.76 37 2.77 44 2.77 40 2.77 32 2.77 30 2.77 46 2.77 29 2.77
47 2.78 59 2.79 54 2.80 52 2.81
49 0.413 0.410 0.236- 52 2.76 33 2.77 42 2.77 50 2.77 60 2.77 43 2.79 51 2.80 53 2.80
62 2.81
50 0.412 0.160 0.237- 56 2.76 61 2.76 49 2.77 57 2.77 52 2.78 51 2.79 37 2.79 39 2.80
33 2.81
51 0.160 0.411 0.236- 35 2.76 58 2.77 57 2.77 33 2.78 50 2.79 55 2.79 34 2.80 49 2.80
53 2.80
52 0.662 0.161 0.238- 49 2.76 54 2.76 59 2.77 60 2.77 56 2.77 50 2.78 48 2.81 37 2.82
42 2.82
53 0.162 0.663 0.235- 68 2.70 47 2.75 63 2.77 43 2.77 54 2.78 34 2.78 62 2.78 49 2.80
51 2.80 55 2.80
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.78 53 2.78 63 2.78 48 2.80 47 2.80
40 2.80
55 0.909 0.663 0.236- 64 2.76 56 2.76 36 2.77 40 2.78 54 2.78 58 2.78 51 2.79 34 2.79
53 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 54 2.77 52 2.77 64 2.78 37 2.80 38 2.80
40 2.80
57 0.162 0.161 0.237- 63 2.75 61 2.77 51 2.77 59 2.77 50 2.77 58 2.78 46 2.79 39 2.80
35 2.80
58 0.911 0.411 0.237- 60 2.75 64 2.77 59 2.77 51 2.77 55 2.78 57 2.78 44 2.79 35 2.80
36 2.81
59 0.912 0.161 0.237- 60 2.76 54 2.77 58 2.77 52 2.77 57 2.77 63 2.77 48 2.79 46 2.80
44 2.80
60 0.663 0.411 0.238- 58 2.75 59 2.76 52 2.77 64 2.77 49 2.77 62 2.79 44 2.81 42 2.81
41 2.82
61 0.412 0.911 0.237- 62 2.74 50 2.76 63 2.77 56 2.77 57 2.77 64 2.77 38 2.80 45 2.80
39 2.80
62 0.412 0.664 0.236- 66 2.26 61 2.74 64 2.75 63 2.77 41 2.78 45 2.78 53 2.78 60 2.79
43 2.80 49 2.81
63 0.162 0.912 0.237- 57 2.75 62 2.77 61 2.77 53 2.77 59 2.77 54 2.78 47 2.80 45 2.80
46 2.80
64 0.661 0.661 0.237- 62 2.75 55 2.76 58 2.77 60 2.77 61 2.77 56 2.78 41 2.79 36 2.80
38 2.81
65 0.548 0.390 0.330- 69 1.21 71 1.35 66 1.88 73 1.94
66 0.453 0.575 0.308- 69 1.00 65 1.88 62 2.26
67 0.253 0.495 0.326- 70 0.98 68 1.56
68 0.111 0.635 0.324- 70 0.98 67 1.56 53 2.70
69 0.442 0.496 0.320- 66 1.00 65 1.21
70 0.157 0.537 0.315- 67 0.98 68 0.98
71 0.586 0.355 0.374- 65 1.35
72 0.341 0.471 0.398-
73 0.457 0.491 0.386- 65 1.94
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 : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660907060 0.663072490 0.000915820
0.411066230 0.912979590 0.000713910
0.411121930 0.663091830 0.001027420
0.161042330 0.913046100 0.000947560
0.911135540 0.412897420 0.001030350
0.911205050 0.162907160 0.001075680
0.661062550 0.413056130 0.000929310
0.161002600 0.163113090 0.000902490
0.911092370 0.913025500 0.001146000
0.910895710 0.663045330 0.000951770
0.660962460 0.912996360 0.000931790
0.161122620 0.663010320 0.001017200
0.661103280 0.162905450 0.000996710
0.411148610 0.412954470 0.001061970
0.411029400 0.162918160 0.001011480
0.161085780 0.412898090 0.000983310
0.744455370 0.746016570 0.079928950
0.744468570 0.495971160 0.079998480
0.494490650 0.746180490 0.080021260
0.994718860 0.495966490 0.079974130
0.494501240 0.996036880 0.079960930
0.244718640 0.246303660 0.080134760
0.244627160 0.996214040 0.079774510
0.994998380 0.246286730 0.080188280
0.494422890 0.496113760 0.080091170
0.244651500 0.745858870 0.080058910
0.244597000 0.495939180 0.079981410
0.994717150 0.745740730 0.079986930
0.744603630 0.246094390 0.080050350
0.744381020 0.996177460 0.080093640
0.494302670 0.246143570 0.080103050
0.994897990 0.995559930 0.080245680
0.328528050 0.328903250 0.157877920
0.077878890 0.578890590 0.157252100
0.078374170 0.328779670 0.157981090
0.827682700 0.578508060 0.157471360
0.578330440 0.079276160 0.157914330
0.578136120 0.828821520 0.157657850
0.328264670 0.078715640 0.157639840
0.827772110 0.829560160 0.157496710
0.578450430 0.578125690 0.157916690
0.579040210 0.328351460 0.157866300
0.328929490 0.578513170 0.157553150
0.828035740 0.328711950 0.157838460
0.327948290 0.829248630 0.157517710
0.077880200 0.079015860 0.157645500
0.078224550 0.828880050 0.157878110
0.827793860 0.079221800 0.157942420
0.413427530 0.409591650 0.235832230
0.412170540 0.160438190 0.236767840
0.160446720 0.411090640 0.235895170
0.662192420 0.161347660 0.237797850
0.161891120 0.662738320 0.235185530
0.910828050 0.912344620 0.236930010
0.909060880 0.662891190 0.235542960
0.661217890 0.912040470 0.236714790
0.161860000 0.160667450 0.236743240
0.910716290 0.411439280 0.236800990
0.911709250 0.161418870 0.236804730
0.662968620 0.410543660 0.237570170
0.411906600 0.911390670 0.236750270
0.412452570 0.663703710 0.236104250
0.162043930 0.912135100 0.236830950
0.661466560 0.661143400 0.236851170
0.547829660 0.390315670 0.329591940
0.453147960 0.574580650 0.307961510
0.253272640 0.495469520 0.326058300
0.111218850 0.635433350 0.324439830
0.441500880 0.496243010 0.320009030
0.156856830 0.536909250 0.315322810
0.585956610 0.354789700 0.373863130
0.341496850 0.470998820 0.398188530
0.456718810 0.490609500 0.385539420
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)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
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 0.970586
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
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
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)
0.66090706 0.66307249 0.00091582
0.41106623 0.91297959 0.00071391
0.41112193 0.66309183 0.00102742
0.16104233 0.91304610 0.00094756
0.91113554 0.41289742 0.00103035
0.91120505 0.16290716 0.00107568
0.66106255 0.41305613 0.00092931
0.16100260 0.16311309 0.00090249
0.91109237 0.91302550 0.00114600
0.91089571 0.66304533 0.00095177
0.66096246 0.91299636 0.00093179
0.16112262 0.66301032 0.00101720
0.66110328 0.16290545 0.00099671
0.41114861 0.41295447 0.00106197
0.41102940 0.16291816 0.00101148
0.16108578 0.41289809 0.00098331
0.74445537 0.74601657 0.07992895
0.74446857 0.49597116 0.07999848
0.49449065 0.74618049 0.08002126
0.99471886 0.49596649 0.07997413
0.49450124 0.99603688 0.07996093
0.24471864 0.24630366 0.08013476
0.24462716 0.99621404 0.07977451
0.99499838 0.24628673 0.08018828
0.49442289 0.49611376 0.08009117
0.24465150 0.74585887 0.08005891
0.24459700 0.49593918 0.07998141
0.99471715 0.74574073 0.07998693
0.74460363 0.24609439 0.08005035
0.74438102 0.99617746 0.08009364
0.49430267 0.24614357 0.08010305
0.99489799 0.99555993 0.08024568
0.32852805 0.32890325 0.15787792
0.07787889 0.57889059 0.15725210
0.07837417 0.32877967 0.15798109
0.82768270 0.57850806 0.15747136
0.57833044 0.07927616 0.15791433
0.57813612 0.82882152 0.15765785
0.32826467 0.07871564 0.15763984
0.82777211 0.82956016 0.15749671
0.57845043 0.57812569 0.15791669
0.57904021 0.32835146 0.15786630
0.32892949 0.57851317 0.15755315
0.82803574 0.32871195 0.15783846
0.32794829 0.82924863 0.15751771
0.07788020 0.07901586 0.15764550
0.07822455 0.82888005 0.15787811
0.82779386 0.07922180 0.15794242
0.41342753 0.40959165 0.23583223
0.41217054 0.16043819 0.23676784
0.16044672 0.41109064 0.23589517
0.66219242 0.16134766 0.23779785
0.16189112 0.66273832 0.23518553
0.91082805 0.91234462 0.23693001
0.90906088 0.66289119 0.23554296
0.66121789 0.91204047 0.23671479
0.16186000 0.16066745 0.23674324
0.91071629 0.41143928 0.23680099
0.91170925 0.16141887 0.23680473
0.66296862 0.41054366 0.23757017
0.41190660 0.91139067 0.23675027
0.41245257 0.66370371 0.23610425
0.16204393 0.91213510 0.23683095
0.66146656 0.66114340 0.23685117
0.54782966 0.39031567 0.32959194
0.45314796 0.57458065 0.30796151
0.25327264 0.49546952 0.32605830
0.11121885 0.63543335 0.32443983
0.44150088 0.49624301 0.32000903
0.15685683 0.53690925 0.31532281
0.58595661 0.35478970 0.37386313
0.34149685 0.47099882 0.39818853
0.45671881 0.49060950 0.38553942
position of ions in cartesian coordinates (Angst):
11.00311857 6.36651468 0.02660678
9.61850583 8.76600680 0.02074081
8.23388325 6.36670037 0.02984903
6.84688477 8.76664540 0.02752890
12.39054368 3.96444962 0.02993415
11.00550601 1.56415903 0.03125110
9.61888947 3.96597348 0.02699870
2.68922871 1.56613628 0.02621951
15.16249968 8.76644761 0.03329406
13.77456695 6.36625390 0.02765121
12.38917307 8.76616782 0.02707075
5.46171428 6.36591775 0.02955211
8.23264345 1.56414261 0.02895683
6.84755529 3.96499739 0.03085279
5.46017003 1.56426465 0.02938593
4.07482139 3.96445606 0.02856753
12.38920655 7.16290528 2.32212877
11.00323886 4.76208517 2.32414879
9.61878161 7.16447917 2.32481060
13.77771269 4.76204033 2.32344136
11.00396523 9.56348440 2.32305787
4.07854270 2.36489357 2.32810805
8.23461860 9.56518541 2.31764192
12.39672462 2.36473101 2.32966293
8.23179814 4.76345435 2.32684165
6.84705728 7.16139112 2.32590442
5.46103593 4.76177811 2.32365286
15.16230455 7.16025679 2.32381323
9.61955707 2.36288425 2.32565573
13.77513644 9.56483418 2.32691341
6.84476821 2.36335646 2.32718680
16.54916956 9.55890495 2.33133054
5.46561581 3.15797654 4.58673435
4.07248600 5.55823909 4.56855277
2.69149993 3.15678998 4.58973169
12.38336464 5.55456622 4.57492280
6.85135460 0.76117294 4.58779215
11.00426685 7.95796003 4.58034078
4.07579343 0.75579109 4.57981755
13.77605049 7.96505211 4.57565928
9.61803196 5.55089488 4.58786071
8.23996003 3.15267851 4.58639676
6.85376646 5.55461528 4.57729900
11.00254670 3.15613977 4.58558794
8.23282729 7.96206094 4.57626938
1.30147033 0.75867366 4.57998199
5.46212218 7.95852200 4.58673987
9.61682902 0.76065100 4.58860823
6.85417983 3.93270915 6.85149507
5.45907415 1.54045313 6.87867679
4.05771669 3.94710176 6.85332363
8.23608310 1.54918544 6.90860107
5.46872675 6.36330613 6.83270687
15.15579477 8.75991011 6.88338822
13.75336991 6.36477392 6.84309108
12.38670607 8.75698981 6.87713556
2.68517734 1.54265438 6.87796210
12.37781237 3.95044924 6.87963988
11.00284577 1.54986916 6.87974854
9.62609413 3.94184991 6.90198641
9.61901483 8.75075073 6.87816634
8.25202785 6.37257536 6.85939790
6.85293933 8.75789840 6.88051029
10.99862788 6.34799245 6.88109773
8.23742726 3.74763013 9.57544077
8.20916437 5.51685705 8.94702461
5.55461834 4.75726865 9.47278001
4.75556469 6.10113647 9.42575955
7.64577364 4.76469534 9.29703413
4.71538502 5.15515373 9.16088813
8.46320050 3.40652623 10.86162562
6.39709917 4.52231233 11.56833716
7.78326422 4.71060499 11.20085000
--------------------------------------------------------------------------------------------------------
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 4625 (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 : 8992
total energy-change (2. order) : 0.4232815E+04 (-0.2538783E+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 234,
dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem
Tr[quadrupol] -14449.317432
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009595 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66188781
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404936.88347489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.33891636
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00312182
eigenvalues EBANDS = 2477.06722818
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.81458503 eV
energy without entropy = 4232.81146321 energy(sigma->0) = 4232.81354443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4334323E+04 (-0.3931331E+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 234,
dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem
Tr[quadrupol] -14449.317432
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009595 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66188781
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404936.88347489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.33891636
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00058568
eigenvalues EBANDS = -1857.25240603
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.50875667 eV
energy without entropy = -101.50817100 energy(sigma->0) = -101.50856145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10264
total energy-change (2. order) :-0.3236976E+03 (-0.3030236E+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 234,
dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem
Tr[quadrupol] -14449.317432
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009595 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66188781
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404936.88347489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.33891636
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00767189
eigenvalues EBANDS = -2180.95830375
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.20639683 eV
energy without entropy = -425.21406872 energy(sigma->0) = -425.20895413
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10800
total energy-change (2. order) :-0.8587587E+01 (-0.8480587E+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 234,
dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem
Tr[quadrupol] -14449.317432
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009595 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66188781
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404936.88347489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.33891636
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01143229
eigenvalues EBANDS = -2189.54965083
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.79398350 eV
energy without entropy = -433.80541579 energy(sigma->0) = -433.79779427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11336
total energy-change (2. order) :-0.3027938E+00 (-0.3018009E+00)
number of electron 674.0000009 magnetization 69.7842846
augmentation part 188.7119921 magnetization 54.6249961
DIPCOR: dipole corrections for dipol
direction 3 min pos 234,
dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem
Tr[quadrupol] -14449.317432
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009595 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99820E+01 rms(broyden)= 0.99817E+01
rms(prec ) = 0.10049E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66188781
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404936.88347489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.33891636
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01182671
eigenvalues EBANDS = -2189.85283902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.09677728 eV
energy without entropy = -434.10860399 energy(sigma->0) = -434.10071952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9689
total energy-change (2. order) : 0.5593456E+02 (-0.1125147E+02)
number of electron 674.0000010 magnetization 66.4984091
augmentation part 198.4932878 magnetization 47.9328940
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.110805 electrons x Angstroem
Tr[quadrupol] -14439.800272
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000359 eV
added-field ion interaction 0.267834 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68378E+01 rms(broyden)= 0.68377E+01
rms(prec ) = 0.70347E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0613
1.0613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.91976782
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404206.07117973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.86692707
PAW double counting = 52100.57160376 -50391.72981533
entropy T*S EENTRO = 0.00016741
eigenvalues EBANDS = -2782.49467099
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.16221793 eV
energy without entropy = -378.16238534 energy(sigma->0) = -378.16227373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9995
total energy-change (2. order) :-0.1293708E+03 (-0.1675596E+02)
number of electron 674.0000009 magnetization 63.4345852
augmentation part 193.8912210 magnetization 53.1574854
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -1.458400 electrons x Angstroem
Tr[quadrupol] -14462.425427
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.062225 eV
added-field ion interaction -29.633200 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91577E+01 rms(broyden)= 0.91574E+01
rms(prec ) = 0.10427E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8733
1.3999 0.3467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.95686842
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -405019.77916864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.99275123
PAW double counting = 57272.87819753 -55609.83180196
entropy T*S EENTRO = 0.01395240
eigenvalues EBANDS = -2008.53884128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -507.53306024 eV
energy without entropy = -507.54701264 energy(sigma->0) = -507.53771104
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10062
total energy-change (2. order) : 0.8409464E+02 (-0.7230061E+01)
number of electron 674.0000010 magnetization 62.1145814
augmentation part 200.9152641 magnetization 49.0892123
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 1.850078 electrons x Angstroem
Tr[quadrupol] -14451.692550
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.100136 eV
added-field ion interaction 48.631615 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56702E+01 rms(broyden)= 0.56694E+01
rms(prec ) = 0.72967E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8352
1.6983 0.5403 0.2670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.18377192
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404403.07628570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.98723239
PAW double counting = 60480.15047718 -58851.87222356
entropy T*S EENTRO = 0.00681320
eigenvalues EBANDS = -2590.59318353
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.43841606 eV
energy without entropy = -423.44522925 energy(sigma->0) = -423.44068712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10204
total energy-change (2. order) :-0.5420431E+02 (-0.4209370E+01)
number of electron 674.0000010 magnetization 59.7545287
augmentation part 198.2462804 magnetization 46.4322579
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -2.856729 electrons x Angstroem
Tr[quadrupol] -14444.009259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.238752 eV
added-field ion interaction -66.569270 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79297E+01 rms(broyden)= 0.79292E+01
rms(prec ) = 0.11252E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8186
2.1186 0.7401 0.2999 0.1159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1286.84427120
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404331.80917969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.41359669
PAW double counting = 61166.04874634 -59543.47640634
entropy T*S EENTRO = -0.01374195
eigenvalues EBANDS = -2595.42498985
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.64272154 eV
energy without entropy = -477.62897959 energy(sigma->0) = -477.63814089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10413
total energy-change (2. order) : 0.9056053E+02 (-0.4153695E+01)
number of electron 674.0000010 magnetization 57.8871889
augmentation part 201.3101088 magnetization 41.4645618
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.690292 electrons x Angstroem
Tr[quadrupol] -14456.256066
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013940 eV
added-field ion interaction 20.204762 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38410E+01 rms(broyden)= 0.38404E+01
rms(prec ) = 0.43057E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7541
2.2348 0.7138 0.4707 0.2496 0.1015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.84311461
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404542.85699442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.66835266
PAW double counting = 62246.68640131 -60634.11996001
entropy T*S EENTRO = 0.01869387
eigenvalues EBANDS = -2372.09678542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.08219534 eV
energy without entropy = -387.10088922 energy(sigma->0) = -387.08842664
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9726
total energy-change (2. order) : 0.1311653E+02 (-0.7384619E+00)
number of electron 674.0000010 magnetization 56.6386839
augmentation part 201.1611426 magnetization 41.0128120
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.135472 electrons x Angstroem
Tr[quadrupol] -14454.860901
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000537 eV
added-field ion interaction 1.540057 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22751E+01 rms(broyden)= 0.22750E+01
rms(prec ) = 0.26484E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7311
2.0218 0.8094 0.8094 0.3588 0.2830 0.1039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.19181225
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404561.49179124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.28250465
PAW double counting = 62638.80768660 -61027.74744227
entropy T*S EENTRO = -0.01163995
eigenvalues EBANDS = -2319.77178165
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.96566955 eV
energy without entropy = -373.95402960 energy(sigma->0) = -373.96178956
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10198
total energy-change (2. order) :-0.8618139E+00 (-0.3761361E+00)
number of electron 674.0000010 magnetization 55.7463583
augmentation part 201.0350451 magnetization 40.4035497
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.120114 electrons x Angstroem
Tr[quadrupol] -14452.770085
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000422 eV
added-field ion interaction 0.290336 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19572E+01 rms(broyden)= 0.19571E+01
rms(prec ) = 0.21818E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6808
1.9436 0.8619 0.8619 0.4915 0.1037 0.2514 0.2514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.94220690
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404523.15361615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.07492579
PAW double counting = 62224.16579434 -60607.14481926
entropy T*S EENTRO = -0.01044798
eigenvalues EBANDS = -2363.47650915
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.82748346 eV
energy without entropy = -374.81703548 energy(sigma->0) = -374.82400080
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10149
total energy-change (2. order) : 0.3208402E-01 (-0.1534413E+00)
number of electron 674.0000010 magnetization 54.7456423
augmentation part 200.9142679 magnetization 38.3773066
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.021612 electrons x Angstroem
Tr[quadrupol] -14452.067756
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction -0.310173 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12536E+01 rms(broyden)= 0.12536E+01
rms(prec ) = 0.12870E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6526
1.9271 0.9263 0.9263 0.5891 0.1037 0.2700 0.2700 0.2084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.34210557
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404515.70825805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.48829840
PAW double counting = 62138.40734746 -60519.79354295
entropy T*S EENTRO = -0.01522910
eigenvalues EBANDS = -2370.29110283
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.79539944 eV
energy without entropy = -374.78017034 energy(sigma->0) = -374.79032307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10321
total energy-change (2. order) :-0.2934446E+01 (-0.9460008E-01)
number of electron 674.0000010 magnetization 53.6981402
augmentation part 200.8467901 magnetization 37.4556397
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.214598 electrons x Angstroem
Tr[quadrupol] -14451.933143
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001347 eV
added-field ion interaction -4.360406 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11350E+01 rms(broyden)= 0.11349E+01
rms(prec ) = 0.12420E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6162
1.9229 0.9302 0.9302 0.5516 0.3153 0.3153 0.1037 0.2382 0.2382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.29053913
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404521.84752080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.13249119
PAW double counting = 62103.96821531 -60484.31804120
entropy T*S EENTRO = -0.01546852
eigenvalues EBANDS = -2361.71504293
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.72984577 eV
energy without entropy = -377.71437725 energy(sigma->0) = -377.72468960
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10369
total energy-change (2. order) :-0.2595633E+01 (-0.7092061E-01)
number of electron 674.0000010 magnetization 50.8090831
augmentation part 200.7018860 magnetization 34.8505764
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.232467 electrons x Angstroem
Tr[quadrupol] -14452.454678
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001581 eV
added-field ion interaction -4.029902 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10517E+01 rms(broyden)= 0.10517E+01
rms(prec ) = 0.11171E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7039
1.9699 1.1688 1.1688 0.7445 0.7445 0.3875 0.1037 0.2734 0.2734 0.2047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.62080987
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404540.68908368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.51609757
PAW double counting = 62058.18799554 -60437.28787024
entropy T*S EENTRO = -0.00691971
eigenvalues EBANDS = -2345.44148973
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.32547831 eV
energy without entropy = -380.31855860 energy(sigma->0) = -380.32317174
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11710
total energy-change (2. order) :-0.6597337E+01 (-0.1809504E+00)
number of electron 674.0000010 magnetization 48.3433976
augmentation part 200.4727319 magnetization 33.0264643
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.006897 electrons x Angstroem
Tr[quadrupol] -14453.965785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.119563 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13843E+01 rms(broyden)= 0.13842E+01
rms(prec ) = 0.16300E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7185
2.1199 1.3637 1.3637 0.9269 0.4974 0.4974 0.1037 0.3016 0.3016 0.2140
0.2140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.53272826
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404587.59214608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.70615500
PAW double counting = 62020.39093593 -60397.71920186
entropy T*S EENTRO = -0.01066620
eigenvalues EBANDS = -2307.00560249
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.92281539 eV
energy without entropy = -386.91214918 energy(sigma->0) = -386.91925999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10701
total energy-change (2. order) :-0.2118116E+01 (-0.6735673E-01)
number of electron 674.0000010 magnetization 45.4964415
augmentation part 200.3675812 magnetization 30.4237937
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.049867 electrons x Angstroem
Tr[quadrupol] -14454.388507
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000073 eV
added-field ion interaction 1.013249 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11159E+01 rms(broyden)= 0.11159E+01
rms(prec ) = 0.13469E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7312
2.1967 1.4548 1.4548 0.8853 0.6077 0.5227 0.5227 0.1037 0.3043 0.2591
0.2591 0.2038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.66546851
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404608.47109674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.53471181
PAW double counting = 62093.96970375 -60471.56480776
entropy T*S EENTRO = -0.00887413
eigenvalues EBANDS = -2287.94101861
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.04093111 eV
energy without entropy = -389.03205698 energy(sigma->0) = -389.03797307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11520
total energy-change (2. order) :-0.2754389E+01 (-0.1128574E+00)
number of electron 674.0000010 magnetization 42.0512635
augmentation part 200.2308245 magnetization 27.8586495
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.014640 electrons x Angstroem
Tr[quadrupol] -14454.192529
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction -0.297468 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85882E+00 rms(broyden)= 0.85879E+00
rms(prec ) = 0.91804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7440
2.1398 2.1398 0.9404 0.9404 0.6989 0.6989 0.7211 0.1037 0.2914 0.2914
0.2774 0.2249 0.2042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.35481843
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404614.69410792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.03175286
PAW double counting = 62047.61469564 -60424.50449067
entropy T*S EENTRO = -0.00848688
eigenvalues EBANDS = -2282.36448322
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.79531970 eV
energy without entropy = -391.78683282 energy(sigma->0) = -391.79249074
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11807
total energy-change (2. order) :-0.4304553E+01 (-0.1411017E+00)
number of electron 674.0000010 magnetization 40.6958211
augmentation part 200.1081617 magnetization 27.3889460
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.066316 electrons x Angstroem
Tr[quadrupol] -14454.068082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000129 eV
added-field ion interaction -0.951746 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67541E+00 rms(broyden)= 0.67538E+00
rms(prec ) = 0.74221E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7386
2.3286 2.3286 0.9035 0.9035 0.7752 0.7752 0.5747 0.1037 0.3419 0.3419
0.2888 0.2501 0.2201 0.2045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.70041775
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404619.76999554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.37823653
PAW double counting = 61890.71322701 -60265.88255726
entropy T*S EENTRO = -0.01370551
eigenvalues EBANDS = -2280.00047813
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.09987310 eV
energy without entropy = -396.08616759 energy(sigma->0) = -396.09530460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10591
total energy-change (2. order) :-0.1971880E+01 (-0.3060143E-01)
number of electron 674.0000010 magnetization 39.7346416
augmentation part 200.0518274 magnetization 26.9335144
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.105050 electrons x Angstroem
Tr[quadrupol] -14454.154682
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000323 eV
added-field ion interaction -4.015083 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60761E+00 rms(broyden)= 0.60760E+00
rms(prec ) = 0.66916E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7159
2.3480 2.3480 0.8444 0.8444 0.8675 0.8675 0.5085 0.3856 0.3856 0.1037
0.2852 0.2852 0.2477 0.2155 0.2019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.63688644
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404625.18958770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.88881670
PAW double counting = 61818.63916044 -60193.07006556
entropy T*S EENTRO = -0.01913217
eigenvalues EBANDS = -2272.73281287
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.07175267 eV
energy without entropy = -398.05262050 energy(sigma->0) = -398.06537528
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10553
total energy-change (2. order) :-0.1076381E+01 (-0.1421402E-01)
number of electron 674.0000010 magnetization 34.9043037
augmentation part 200.0402796 magnetization 22.5338385
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.131370 electrons x Angstroem
Tr[quadrupol] -14454.238664
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000505 eV
added-field ion interaction -6.588931 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58485E+00 rms(broyden)= 0.58485E+00
rms(prec ) = 0.64669E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7775
2.4901 2.4901 1.1188 1.1188 0.8607 0.8607 0.6268 0.6268 0.5899 0.1037
0.3033 0.3033 0.2821 0.2482 0.2046 0.2119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.06285661
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404626.38165948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.02957082
PAW double counting = 61801.19781288 -60175.61230248
entropy T*S EENTRO = -0.02242653
eigenvalues EBANDS = -2269.19696738
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.14813350 eV
energy without entropy = -399.12570697 energy(sigma->0) = -399.14065799
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13490
total energy-change (2. order) :-0.4394410E+01 (-0.1801028E+00)
number of electron 674.0000010 magnetization 29.2884864
augmentation part 200.0107955 magnetization 19.0240873
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.151479 electrons x Angstroem
Tr[quadrupol] -14454.813779
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000671 eV
added-field ion interaction -7.145522 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60228E+00 rms(broyden)= 0.60227E+00
rms(prec ) = 0.65322E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8295
3.6961 2.0703 1.3135 1.3135 0.8910 0.8910 0.6488 0.6488 0.6874 0.1037
0.3461 0.3170 0.2805 0.2570 0.2274 0.2069 0.2027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.50609915
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404627.20659040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.53166777
PAW double counting = 61770.69106024 -60145.65548870
entropy T*S EENTRO = -0.01215011
eigenvalues EBANDS = -2268.17212350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.54254350 eV
energy without entropy = -403.53039339 energy(sigma->0) = -403.53849346
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13725
total energy-change (2. order) :-0.3755688E+01 (-0.1678985E+00)
number of electron 674.0000010 magnetization 24.4054148
augmentation part 199.9517179 magnetization 16.3062557
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.136187 electrons x Angstroem
Tr[quadrupol] -14455.296333
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000543 eV
added-field ion interaction -6.424189 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51407E+00 rms(broyden)= 0.51406E+00
rms(prec ) = 0.53459E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9367
5.6265 1.9522 1.4765 1.4765 0.9387 0.9387 0.6861 0.6861 0.7216 0.4867
0.1037 0.3379 0.2864 0.2864 0.2461 0.2115 0.2028 0.1970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.22756118
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404622.97311951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.33995544
PAW double counting = 61752.42035811 -60128.15777381
entropy T*S EENTRO = -0.02231016
eigenvalues EBANDS = -2272.90788500
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.29823169 eV
energy without entropy = -407.27592153 energy(sigma->0) = -407.29079497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12980
total energy-change (2. order) :-0.2981546E+01 (-0.1048430E+00)
number of electron 674.0000010 magnetization 21.3036785
augmentation part 199.9418199 magnetization 15.4347531
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.123152 electrons x Angstroem
Tr[quadrupol] -14455.301159
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000444 eV
added-field ion interaction -5.074390 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58819E+00 rms(broyden)= 0.58817E+00
rms(prec ) = 0.60857E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9403
6.2368 1.9066 1.5479 1.5479 1.0100 1.0100 0.6845 0.6845 0.6736 0.4414
0.3716 0.1037 0.2823 0.2823 0.2371 0.2371 0.2198 0.2048 0.1845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.57745896
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404605.81506430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.73134343
PAW double counting = 61720.10618068 -60096.48892923
entropy T*S EENTRO = -0.03073754
eigenvalues EBANDS = -2291.13501189
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.27977784 eV
energy without entropy = -410.24904030 energy(sigma->0) = -410.26953200
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11516
total energy-change (2. order) :-0.1250779E+01 (-0.3031140E-01)
number of electron 674.0000010 magnetization 21.8335927
augmentation part 199.9540308 magnetization 17.5409624
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.116296 electrons x Angstroem
Tr[quadrupol] -14455.152848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000396 eV
added-field ion interaction -4.444944 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62066E+00 rms(broyden)= 0.62065E+00
rms(prec ) = 0.63759E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9031
6.0912 1.9430 1.4752 1.4752 0.9399 0.9399 0.6918 0.6918 0.7273 0.4223
0.5045 0.1037 0.3611 0.2919 0.2919 0.2533 0.2533 0.2133 0.2043 0.1874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.20695244
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404590.54687004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.50531810
PAW double counting = 61697.07772433 -60073.87925000
entropy T*S EENTRO = -0.02253404
eigenvalues EBANDS = -2306.64688012
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.53055728 eV
energy without entropy = -411.50802323 energy(sigma->0) = -411.52304593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10292
total energy-change (2. order) : 0.1693865E-01 (-0.1871866E-02)
number of electron 674.0000010 magnetization 23.3195578
augmentation part 199.9569179 magnetization 18.7304528
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.117518 electrons x Angstroem
Tr[quadrupol] -14455.180217
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000404 eV
added-field ion interaction -4.491644 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61234E+00 rms(broyden)= 0.61234E+00
rms(prec ) = 0.62944E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9107
6.0685 1.9798 1.1903 1.4512 1.4512 0.9144 0.9144 0.6999 0.6999 0.7345
0.4574 0.4574 0.1037 0.3144 0.3144 0.2653 0.2653 0.2404 0.2110 0.2042
0.1868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.16024465
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404593.38236323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.52649754
PAW double counting = 61700.43333313 -60077.18372504
entropy T*S EENTRO = -0.02585333
eigenvalues EBANDS = -2303.81673440
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.51361863 eV
energy without entropy = -411.48776530 energy(sigma->0) = -411.50500085
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10617
total energy-change (2. order) : 0.4041501E+00 (-0.3826667E-02)
number of electron 674.0000010 magnetization 25.0630307
augmentation part 199.9623072 magnetization 19.5849773
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.116385 electrons x Angstroem
Tr[quadrupol] -14455.278412
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000396 eV
added-field ion interaction -4.448346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58798E+00 rms(broyden)= 0.58798E+00
rms(prec ) = 0.60317E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9425
6.0639 2.2684 1.9918 1.4514 1.4514 0.9718 0.9718 0.7071 0.7071 0.6582
0.5419 0.5419 0.1037 0.3324 0.3324 0.2787 0.2787 0.2393 0.2393 0.2126
0.2044 0.1870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.20355005
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404599.59025753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.96699780
PAW double counting = 61701.93287182 -60078.54392291
entropy T*S EENTRO = -0.03222830
eigenvalues EBANDS = -2297.82146155
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.10946855 eV
energy without entropy = -411.07724026 energy(sigma->0) = -411.09872579
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10827
total energy-change (2. order) : 0.1168323E+00 (-0.3713418E-02)
number of electron 674.0000010 magnetization 29.6576264
augmentation part 199.9651455 magnetization 23.1217801
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.112271 electrons x Angstroem
Tr[quadrupol] -14455.369177
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000369 eV
added-field ion interaction -4.291069 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56551E+00 rms(broyden)= 0.56550E+00
rms(prec ) = 0.58026E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0287
6.1343 4.3860 1.9341 1.4848 1.4848 1.1065 1.1065 0.7380 0.7380 0.6144
0.6144 0.6111 0.4012 0.1037 0.3375 0.2899 0.2899 0.2508 0.2508 0.2125
0.2043 0.1870 0.1807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.36085468
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404603.52617213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.16427829
PAW double counting = 61705.80875370 -60082.45109742
entropy T*S EENTRO = -0.03166403
eigenvalues EBANDS = -2294.09257142
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.99263628 eV
energy without entropy = -410.96097225 energy(sigma->0) = -410.98208161
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13282
total energy-change (2. order) : 0.2782142E+00 (-0.1645135E-01)
number of electron 674.0000010 magnetization 34.0142490
augmentation part 199.9912961 magnetization 25.0693244
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.098266 electrons x Angstroem
Tr[quadrupol] -14455.424999
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000282 eV
added-field ion interaction -3.755814 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54632E+00 rms(broyden)= 0.54630E+00
rms(prec ) = 0.56151E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0823
6.3355 5.9871 1.7881 1.6116 1.6116 1.0980 1.0980 0.7518 0.7518 0.6220
0.6220 0.5726 0.4868 0.1037 0.3673 0.3062 0.3062 0.2730 0.2609 0.2455
0.2117 0.2043 0.1871 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.89619574
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404603.98762119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.74518113
PAW double counting = 61740.26746334 -60117.56866296
entropy T*S EENTRO = -0.00890764
eigenvalues EBANDS = -2293.83305258
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.71442209 eV
energy without entropy = -410.70551446 energy(sigma->0) = -410.71145288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12115
total energy-change (2. order) : 0.6613624E+00 (-0.9422180E-02)
number of electron 674.0000010 magnetization 26.1638409
augmentation part 200.0178829 magnetization 16.1122693
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.101035 electrons x Angstroem
Tr[quadrupol] -14455.358899
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000299 eV
added-field ion interaction -3.861657 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68183E+00 rms(broyden)= 0.68182E+00
rms(prec ) = 0.69374E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9990
7.3718 2.6903 1.9528 1.5519 1.5519 1.0868 1.1192 1.1192 0.7482 0.7482
0.6395 0.6395 0.5679 0.5557 0.1037 0.3555 0.3038 0.3038 0.2875 0.2539
0.2478 0.2119 0.2043 0.1870 0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.79033641
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404602.68410328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.71152085
PAW double counting = 61789.44008779 -60167.41241007
entropy T*S EENTRO = -0.00041221
eigenvalues EBANDS = -2294.67306120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.05305967 eV
energy without entropy = -410.05264746 energy(sigma->0) = -410.05292227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13517
total energy-change (2. order) :-0.1972015E+01 (-0.2417076E-01)
number of electron 674.0000010 magnetization 20.2653995
augmentation part 200.0072242 magnetization 12.5272254
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.081789 electrons x Angstroem
Tr[quadrupol] -14455.098753
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000196 eV
added-field ion interaction -3.126037 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51456E+00 rms(broyden)= 0.51455E+00
rms(prec ) = 0.52900E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0928
9.4994 2.2023 2.2023 1.9469 1.6215 1.6215 1.1500 1.1500 0.7348 0.7348
0.6710 0.6710 0.5691 0.5691 0.4694 0.1037 0.3228 0.3228 0.2872 0.2872
0.2493 0.2493 0.2119 0.2043 0.1870 0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.52606001
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404584.97199721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.30796054
PAW double counting = 61705.23387938 -60082.65615696
entropy T*S EENTRO = -0.01929447
eigenvalues EBANDS = -2313.22050752
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.02507419 eV
energy without entropy = -412.00577971 energy(sigma->0) = -412.01864270
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13775
total energy-change (2. order) :-0.5366498E+00 (-0.2141325E-01)
number of electron 674.0000010 magnetization 14.0571594
augmentation part 200.0122669 magnetization 9.2289205
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.064286 electrons x Angstroem
Tr[quadrupol] -14454.482499
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000121 eV
added-field ion interaction -2.457078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57996E+00 rms(broyden)= 0.57994E+00
rms(prec ) = 0.58959E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2054
12.6116 2.4361 2.4361 1.9654 1.6391 1.6391 1.1963 1.1963 0.7216 0.7216
0.7191 0.7191 0.5880 0.5880 0.5151 0.1037 0.3305 0.3305 0.2876 0.2876
0.2043 0.2119 0.2485 0.2485 0.2391 0.1870 0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.19509401
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404555.79360084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.47248906
PAW double counting = 61666.98360503 -60044.57395402
entropy T*S EENTRO = -0.03147848
eigenvalues EBANDS = -2342.58886080
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.56172398 eV
energy without entropy = -412.53024550 energy(sigma->0) = -412.55123116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13511
total energy-change (2. order) :-0.6830436E+00 (-0.1717834E-01)
number of electron 674.0000010 magnetization 7.7224284
augmentation part 200.0261123 magnetization 5.5210592
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.040476 electrons x Angstroem
Tr[quadrupol] -14453.729840
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000048 eV
added-field ion interaction -1.184737 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59493E+00 rms(broyden)= 0.59492E+00
rms(prec ) = 0.60908E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2660
15.1300 2.4871 2.4871 2.0286 1.5918 1.5918 1.2121 1.2121 0.7181 0.7181
0.7437 0.7437 0.5778 0.5778 0.5190 0.1037 0.3425 0.3425 0.2941 0.2941
0.2644 0.2644 0.2463 0.2119 0.2043 0.1871 0.1736 0.1810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.46750737
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404523.94850379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.56244399
PAW double counting = 61641.98765882 -60019.88885124
entropy T*S EENTRO = 0.00523331
eigenvalues EBANDS = -2375.20523807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.24476755 eV
energy without entropy = -413.25000086 energy(sigma->0) = -413.24651199
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13006
total energy-change (2. order) :-0.7923627E+00 (-0.1640424E-01)
number of electron 674.0000010 magnetization 6.3120764
augmentation part 200.0544398 magnetization 5.1649230
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.021989 electrons x Angstroem
Tr[quadrupol] -14453.153385
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction -0.578015 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33950E+00 rms(broyden)= 0.33949E+00
rms(prec ) = 0.35274E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2331
15.3562 2.4998 2.4998 2.0336 1.5812 1.5812 1.2065 1.2065 0.7176 0.7176
0.7397 0.7397 0.5768 0.5768 0.5194 0.1037 0.3405 0.3405 0.2913 0.2913
0.2636 0.2636 0.2456 0.2119 0.2042 0.1871 0.1743 0.1807 0.1077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.07426359
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404498.99227590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.62092904
PAW double counting = 61607.16960035 -59985.11658849
entropy T*S EENTRO = 0.01666213
eigenvalues EBANDS = -2400.58470306
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.03713028 eV
energy without entropy = -414.05379241 energy(sigma->0) = -414.04268432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10474
total energy-change (2. order) :-0.1582028E-01 (-0.1443347E-02)
number of electron 674.0000010 magnetization 6.5539904
augmentation part 200.0595231 magnetization 5.5916629
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.018761 electrons x Angstroem
Tr[quadrupol] -14453.026162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction -0.437191 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27408E+00 rms(broyden)= 0.27408E+00
rms(prec ) = 0.28284E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2266
15.0975 2.6479 2.6479 1.9390 1.6273 1.6273 1.1735 1.1735 0.7121 0.7121
0.7161 0.7161 0.6193 0.6193 0.5885 0.5885 0.5196 0.1037 0.3353 0.3353
0.2913 0.2913 0.2681 0.2554 0.2474 0.2119 0.2043 0.1870 0.1735 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.21509141
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404493.41858927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.57288941
PAW double counting = 61602.14581692 -59980.07247377
entropy T*S EENTRO = 0.01103537
eigenvalues EBANDS = -2406.28170269
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.05295056 eV
energy without entropy = -414.06398593 energy(sigma->0) = -414.05662902
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10362
total energy-change (2. order) :-0.2656734E-01 (-0.7671816E-03)
number of electron 674.0000010 magnetization 3.5127853
augmentation part 200.0725542 magnetization 2.5544714
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.015680 electrons x Angstroem
Tr[quadrupol] -14452.860767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.365378 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25554E+00 rms(broyden)= 0.25554E+00
rms(prec ) = 0.26540E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3392
18.2508 2.6568 2.6568 1.9557 1.9557 1.5123 1.3187 1.3187 0.9904 0.9904
0.6954 0.6954 0.7066 0.7066 0.5704 0.5704 0.5211 0.1037 0.3934 0.3428
0.3109 0.2935 0.2935 0.2644 0.2494 0.2494 0.2119 0.2043 0.1870 0.1735
0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.28690707
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404487.90509425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.52208179
PAW double counting = 61624.29574013 -60002.40850545
entropy T*S EENTRO = 0.01149488
eigenvalues EBANDS = -2411.65712411
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.07951790 eV
energy without entropy = -414.09101277 energy(sigma->0) = -414.08334952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13683
total energy-change (2. order) :-0.5743732E+00 (-0.6792168E-02)
number of electron 674.0000010 magnetization 0.0771526
augmentation part 200.1507920 magnetization -0.2713033
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.028909 electrons x Angstroem
Tr[quadrupol] -14451.707975
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 0.501144 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16849E+00 rms(broyden)= 0.16848E+00
rms(prec ) = 0.18550E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4247
21.8704 2.3068 2.3068 2.0259 2.0259 1.6142 1.4889 1.4889 1.0143 1.0143
0.7205 0.7205 0.6626 0.6626 0.6205 0.6205 0.6002 0.4692 0.1037 0.3404
0.3404 0.2953 0.2953 0.2881 0.2520 0.2520 0.2472 0.2119 0.2043 0.1870
0.1735 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.15341246
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404446.59279641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.73863302
PAW double counting = 61679.36116499 -60058.24110790
entropy T*S EENTRO = 0.00080468
eigenvalues EBANDS = -2452.84898394
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.65389105 eV
energy without entropy = -414.65469573 energy(sigma->0) = -414.65415928
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12640
total energy-change (2. order) :-0.7363367E-01 (-0.4047924E-02)
number of electron 674.0000010 magnetization -0.6499476
augmentation part 200.1979663 magnetization -0.2845906
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.059015 electrons x Angstroem
Tr[quadrupol] -14451.000568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000102 eV
added-field ion interaction 0.494807 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19159E+00 rms(broyden)= 0.19159E+00
rms(prec ) = 0.19743E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4052
22.2521 2.2804 2.2804 2.0156 2.0156 1.6943 1.5022 1.5022 1.0428 1.0428
0.7431 0.7431 0.6704 0.6704 0.6157 0.6157 0.6247 0.1037 0.3907 0.3907
0.3401 0.2984 0.2984 0.2922 0.2675 0.2553 0.2479 0.2043 0.2119 0.2317
0.1870 0.1735 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.14699782
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404420.00591769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.53760561
PAW double counting = 61667.95638126 -60046.89777382
entropy T*S EENTRO = 0.00372672
eigenvalues EBANDS = -2479.24352668
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.72752472 eV
energy without entropy = -414.73125145 energy(sigma->0) = -414.72876697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10730
total energy-change (2. order) :-0.6629369E-02 (-0.7426635E-03)
number of electron 674.0000010 magnetization -0.3650152
augmentation part 200.2035158 magnetization 0.1234134
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.066985 electrons x Angstroem
Tr[quadrupol] -14450.736509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000131 eV
added-field ion interaction 0.361772 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18689E+00 rms(broyden)= 0.18689E+00
rms(prec ) = 0.19064E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3783
22.0274 2.3317 2.3317 2.0676 2.0676 1.7025 1.4794 1.4794 1.0912 1.0912
0.7602 0.7602 0.6655 0.6655 0.6564 0.6139 0.6139 0.4377 0.4377 0.1037
0.3358 0.3358 0.3119 0.2925 0.2925 0.2596 0.2490 0.2490 0.2043 0.2118
0.1870 0.2090 0.1735 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.01393310
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404411.62721711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.50141441
PAW double counting = 61665.07209695 -60043.94828849
entropy T*S EENTRO = 0.00635857
eigenvalues EBANDS = -2487.52743359
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.73415409 eV
energy without entropy = -414.74051267 energy(sigma->0) = -414.73627362
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10873
total energy-change (2. order) :-0.2320540E+00 (-0.8496996E-03)
number of electron 674.0000010 magnetization 0.3728651
augmentation part 200.2047131 magnetization 0.8184063
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.092001 electrons x Angstroem
Tr[quadrupol] -14450.635234
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000248 eV
added-field ion interaction 3.790863 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14272E+00 rms(broyden)= 0.14272E+00
rms(prec ) = 0.14788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3832
22.1144 2.4002 2.4002 2.3758 2.3758 1.5832 1.3909 1.3909 1.1845 1.1845
0.8042 0.8042 0.8441 0.6724 0.6724 0.5870 0.5870 0.5373 0.5373 0.4635
0.1037 0.3451 0.3202 0.2933 0.2933 0.2841 0.2517 0.2517 0.2466 0.2119
0.2043 0.1870 0.1735 0.1662 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.44290793
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404403.62445978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.25408305
PAW double counting = 61676.43781925 -60055.28547821
entropy T*S EENTRO = 0.00495983
eigenvalues EBANDS = -2498.97102221
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.96620809 eV
energy without entropy = -414.97116791 energy(sigma->0) = -414.96786136
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12241
total energy-change (2. order) :-0.3635191E+00 (-0.2595087E-02)
number of electron 674.0000010 magnetization 0.3710821
augmentation part 200.2054626 magnetization 0.6690644
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.109967 electrons x Angstroem
Tr[quadrupol] -14450.098754
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000354 eV
added-field ion interaction 6.171635 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86350E-01 rms(broyden)= 0.86347E-01
rms(prec ) = 0.88403E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3786
22.7287 2.4184 2.4184 2.3594 2.3594 1.5301 1.3634 1.3634 1.2268 1.2268
0.8603 0.8603 0.7860 0.6928 0.6928 0.6271 0.6271 0.5691 0.5691 0.5137
0.1037 0.3557 0.3279 0.3279 0.2930 0.2930 0.2771 0.2504 0.2504 0.2469
0.2119 0.2043 0.1870 0.1735 0.1663 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.82357351
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404384.95157007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.83536768
PAW double counting = 61702.75966379 -60081.62684281
entropy T*S EENTRO = 0.00107757
eigenvalues EBANDS = -2519.94597892
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.32972720 eV
energy without entropy = -415.33080476 energy(sigma->0) = -415.33008638
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.7791418E-01 (-0.7407176E-03)
number of electron 674.0000010 magnetization 0.3201219
augmentation part 200.2076996 magnetization 0.5825578
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.115018 electrons x Angstroem
Tr[quadrupol] -14449.868512
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000387 eV
added-field ion interaction 7.141460 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73726E-01 rms(broyden)= 0.73725E-01
rms(prec ) = 0.76581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3674
22.9103 2.4310 2.4310 2.0990 2.0990 1.7870 1.3535 1.3535 1.2945 1.2945
1.0777 1.0777 0.7290 0.7290 0.6581 0.6581 0.6938 0.5600 0.5600 0.4989
0.4989 0.1037 0.3497 0.3286 0.3064 0.2922 0.2922 0.2683 0.2507 0.2507
0.2463 0.2119 0.2043 0.1870 0.1735 0.1663 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.79336545
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404376.17830855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.71911578
PAW double counting = 61696.12579602 -60074.89975707
entropy T*S EENTRO = 0.00022634
eigenvalues EBANDS = -2529.74306140
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40764137 eV
energy without entropy = -415.40786771 energy(sigma->0) = -415.40771682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10795
total energy-change (2. order) :-0.5767600E-01 (-0.4481581E-03)
number of electron 674.0000010 magnetization 0.6196543
augmentation part 200.2041144 magnetization 0.8516554
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.112413 electrons x Angstroem
Tr[quadrupol] -14449.748138
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000370 eV
added-field ion interaction 7.315126 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67328E-01 rms(broyden)= 0.67328E-01
rms(prec ) = 0.73107E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3774
22.7934 2.7891 2.4411 2.4411 2.1771 2.1771 1.6100 1.4000 1.4000 1.1549
1.1549 0.8594 0.7661 0.7661 0.6703 0.6703 0.6494 0.6494 0.5529 0.5529
0.5239 0.1037 0.3831 0.3424 0.3222 0.2940 0.2940 0.2859 0.2043 0.2119
0.2601 0.2499 0.2499 0.2458 0.1870 0.1735 0.1663 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.96704900
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404371.97028843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65231114
PAW double counting = 61684.01483506 -60062.63954577
entropy T*S EENTRO = -0.00010565
eigenvalues EBANDS = -2534.26455479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.46531737 eV
energy without entropy = -415.46521173 energy(sigma->0) = -415.46528216
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12562
total energy-change (2. order) :-0.9938966E-01 (-0.1864215E-02)
number of electron 674.0000010 magnetization 0.8169554
augmentation part 200.1921117 magnetization 0.9107736
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.095444 electrons x Angstroem
Tr[quadrupol] -14449.337362
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000267 eV
added-field ion interaction 5.926138 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51633E-01 rms(broyden)= 0.51632E-01
rms(prec ) = 0.54434E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3741
22.6472 3.3439 2.4412 2.4412 2.2280 2.2280 1.6346 1.4313 1.4313 1.2090
1.2090 0.7936 0.7936 0.6906 0.6906 0.7084 0.7084 0.7221 0.5527 0.5527
0.5234 0.5234 0.1037 0.3481 0.3346 0.3197 0.2933 0.2933 0.2822 0.2043
0.2119 0.2529 0.2529 0.2472 0.2452 0.1870 0.1735 0.1663 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.57816361
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404361.72968451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55310327
PAW double counting = 61676.49972086 -60054.89434070
entropy T*S EENTRO = -0.00112363
eigenvalues EBANDS = -2543.34552799
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56470703 eV
energy without entropy = -415.56358340 energy(sigma->0) = -415.56433249
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11944
total energy-change (2. order) :-0.6812612E-01 (-0.1094398E-02)
number of electron 674.0000010 magnetization 0.7755678
augmentation part 200.1863744 magnetization 0.7720874
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.084386 electrons x Angstroem
Tr[quadrupol] -14449.006459
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000208 eV
added-field ion interaction 4.987769 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40517E-01 rms(broyden)= 0.40516E-01
rms(prec ) = 0.41863E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3890
22.5972 4.4893 2.4302 2.4302 2.1397 2.1397 1.7071 1.4059 1.4059 1.3105
1.3105 1.0095 1.0095 0.7330 0.7330 0.6715 0.6715 0.6405 0.6405 0.5432
0.5432 0.5480 0.1037 0.3946 0.3498 0.3221 0.3104 0.2929 0.2929 0.2793
0.2043 0.2119 0.2512 0.2512 0.2482 0.2441 0.1870 0.1735 0.1663 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.63985290
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404353.08400071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.48365969
PAW double counting = 61675.17523871 -60053.45843832
entropy T*S EENTRO = -0.00146827
eigenvalues EBANDS = -2551.16265920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.63283315 eV
energy without entropy = -415.63136488 energy(sigma->0) = -415.63234373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12434
total energy-change (2. order) :-0.9553298E-01 (-0.1470716E-02)
number of electron 674.0000010 magnetization 0.6693096
augmentation part 200.1905994 magnetization 0.6040098
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.071016 electrons x Angstroem
Tr[quadrupol] -14448.527169
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000148 eV
added-field ion interaction 3.773731 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35372E-01 rms(broyden)= 0.35371E-01
rms(prec ) = 0.36817E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4124
22.6157 5.9275 2.4255 2.4255 2.1232 2.1232 1.9773 1.3929 1.3929 1.2587
1.2587 1.1085 1.1085 0.7462 0.7462 0.6693 0.6693 0.6464 0.6464 0.6124
0.5429 0.5429 0.5322 0.1037 0.3741 0.3405 0.3264 0.2935 0.2935 0.2996
0.2776 0.2043 0.2119 0.2513 0.2513 0.2470 0.2437 0.1870 0.1735 0.1663
0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.42587647
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404339.13431140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36656450
PAW double counting = 61675.42985283 -60053.67115644
entropy T*S EENTRO = -0.00096643
eigenvalues EBANDS = -2563.91920770
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.72836613 eV
energy without entropy = -415.72739970 energy(sigma->0) = -415.72804398
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11666
total energy-change (2. order) :-0.5507137E-01 (-0.6790154E-03)
number of electron 674.0000010 magnetization 0.5147072
augmentation part 200.1943353 magnetization 0.4329664
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.062265 electrons x Angstroem
Tr[quadrupol] -14448.234102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000113 eV
added-field ion interaction 3.122904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30001E-01 rms(broyden)= 0.30000E-01
rms(prec ) = 0.31160E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4472
22.6534 7.7815 2.4350 2.4350 2.2126 2.2126 2.1392 1.4087 1.4087 1.2321
1.2321 1.1427 1.1427 0.7460 0.7460 0.7377 0.7377 0.6729 0.6729 0.6257
0.5525 0.5525 0.5387 0.1037 0.4034 0.3471 0.3319 0.3182 0.2940 0.2940
0.2953 0.2733 0.2043 0.2119 0.2511 0.2511 0.2478 0.2432 0.1870 0.1735
0.1663 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.77508274
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404330.53654809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28780724
PAW double counting = 61680.01763802 -60058.30961467
entropy T*S EENTRO = -0.00103696
eigenvalues EBANDS = -2571.79174782
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78343749 eV
energy without entropy = -415.78240054 energy(sigma->0) = -415.78309184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11299
total energy-change (2. order) :-0.7745149E-01 (-0.3556345E-03)
number of electron 674.0000010 magnetization 0.3835309
augmentation part 200.1971085 magnetization 0.3093807
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.053676 electrons x Angstroem
Tr[quadrupol] -14448.006105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000084 eV
added-field ion interaction 2.531973 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25173E-01 rms(broyden)= 0.25172E-01
rms(prec ) = 0.27151E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4624
22.7898 8.8346 2.4458 2.4458 2.2703 2.2703 2.1593 1.4176 1.4176 1.2634
1.2634 1.1759 1.1759 0.8312 0.8312 0.7354 0.7354 0.6648 0.6648 0.5516
0.5516 0.5912 0.5389 0.5389 0.1037 0.3787 0.3505 0.3193 0.3193 0.2935
0.2935 0.2838 0.2043 0.2119 0.2701 0.2513 0.2513 0.2471 0.2431 0.1870
0.1735 0.1663 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.18418154
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404324.17120219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18951258
PAW double counting = 61687.31794219 -60065.69694992
entropy T*S EENTRO = -0.00110864
eigenvalues EBANDS = -2577.45824659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.86088898 eV
energy without entropy = -415.85978034 energy(sigma->0) = -415.86051943
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10503
total energy-change (2. order) :-0.5336192E-01 (-0.5924847E-04)
number of electron 674.0000010 magnetization 0.1639448
augmentation part 200.1975381 magnetization 0.1070699
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.047910 electrons x Angstroem
Tr[quadrupol] -14447.949475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000067 eV
added-field ion interaction 2.117036 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19442E-01 rms(broyden)= 0.19442E-01
rms(prec ) = 0.21414E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4834
22.9958 9.9508 2.4512 2.4512 2.3246 2.3246 2.1702 1.4118 1.4118 1.3907
1.3907 1.1876 1.1876 0.9376 0.9376 0.7415 0.7415 0.6670 0.6670 0.6141
0.6141 0.5477 0.5477 0.5436 0.1037 0.4059 0.3619 0.3313 0.3313 0.2945
0.2945 0.2943 0.2811 0.2043 0.2119 0.2569 0.2523 0.2488 0.2488 0.2430
0.1870 0.1735 0.1663 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.76926178
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404322.92939463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13261905
PAW double counting = 61688.95300110 -60067.36718544
entropy T*S EENTRO = -0.00125189
eigenvalues EBANDS = -2578.24628293
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.91425090 eV
energy without entropy = -415.91299902 energy(sigma->0) = -415.91383361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10552
total energy-change (2. order) :-0.5832368E-01 (-0.3891533E-04)
number of electron 674.0000010 magnetization -0.0404156
augmentation part 200.1981823 magnetization -0.0626599
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.040757 electrons x Angstroem
Tr[quadrupol] -14447.933388
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000049 eV
added-field ion interaction 1.679367 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93997E-02 rms(broyden)= 0.93992E-02
rms(prec ) = 0.98456E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5212
23.0797 9.9827 2.4499 2.4499 2.4821 2.0114 2.0114 1.7248 1.1642 1.1642
1.0318 1.0318 0.6695 0.6695 0.5926 0.5926 0.6534 0.6474 0.6474 0.5189
0.4274 0.3829 0.3829 0.3392 0.3280 0.1605 0.1661 0.1733 0.1755 0.1875
0.3134 0.2982 0.2060 0.2118 0.2790 0.2558 0.2507 0.2426 0.2458 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.33161056
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404322.97391406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07696931
PAW double counting = 61688.33289205 -60066.77319347
entropy T*S EENTRO = -0.00130938
eigenvalues EBANDS = -2577.74061165
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.97257458 eV
energy without entropy = -415.97126520 energy(sigma->0) = -415.97213812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10327
total energy-change (2. order) :-0.1381595E-01 (-0.2746314E-04)
number of electron 674.0000010 magnetization -0.0405276
augmentation part 200.1975865 magnetization -0.0254001
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.032454 electrons x Angstroem
Tr[quadrupol] -14447.972506
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction 1.240408 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94014E-02 rms(broyden)= 0.94009E-02
rms(prec ) = 0.97824E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5234
23.0226 10.8889 2.4645 2.4645 2.5103 2.0585 2.0585 1.5991 1.1413 1.1413
1.0818 1.0818 0.7487 0.7487 0.6756 0.6756 0.6514 0.5721 0.5721 0.5198
0.4914 0.4450 0.3959 0.3512 0.3357 0.1670 0.1664 0.1734 0.1864 0.1927
0.3235 0.3132 0.2956 0.2794 0.2111 0.2187 0.2557 0.2507 0.2458 0.2428
0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.89267014
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404324.64046342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07397329
PAW double counting = 61683.00703710 -60061.41762727
entropy T*S EENTRO = -0.00124407
eigenvalues EBANDS = -2575.67571837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.98639053 eV
energy without entropy = -415.98514646 energy(sigma->0) = -415.98597584
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10257
total energy-change (2. order) :-0.1114875E-01 (-0.1076091E-04)
number of electron 674.0000010 magnetization 0.0188030
augmentation part 200.1986521 magnetization 0.0328368
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.026488 electrons x Angstroem
Tr[quadrupol] -14447.980940
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction 1.012382 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56411E-02 rms(broyden)= 0.56408E-02
rms(prec ) = 0.63559E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5220
22.8149 11.6714 2.4738 2.4738 2.3976 2.1496 2.1496 1.4423 1.4423 1.1239
1.1239 0.9800 0.9800 0.6666 0.6666 0.7005 0.7005 0.5690 0.5690 0.6512
0.5254 0.4533 0.4000 0.3480 0.3480 0.3426 0.1664 0.1674 0.1735 0.1866
0.1935 0.3201 0.3102 0.2945 0.2792 0.2112 0.2204 0.2558 0.2499 0.2459
0.2432 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.66465446
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404325.21427725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06620407
PAW double counting = 61683.70533830 -60062.13755105
entropy T*S EENTRO = -0.00128939
eigenvalues EBANDS = -2574.85560049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.99753928 eV
energy without entropy = -415.99624989 energy(sigma->0) = -415.99710948
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8996
total energy-change (2. order) :-0.4180850E-02 (-0.6957155E-05)
number of electron 674.0000010 magnetization 0.0448119
augmentation part 200.1981091 magnetization 0.0455026
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.021445 electrons x Angstroem
Tr[quadrupol] -14447.991385
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction 0.755660 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40520E-02 rms(broyden)= 0.40518E-02
rms(prec ) = 0.54525E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5091
22.7412 11.9573 2.4685 2.4685 2.3724 2.1768 2.1768 1.5542 1.5542 1.1306
1.1306 0.9909 0.9909 0.7722 0.6785 0.6785 0.6630 0.6630 0.5613 0.5613
0.5286 0.5286 0.3960 0.3960 0.3571 0.3350 0.3309 0.1668 0.1670 0.1734
0.1866 0.1931 0.3111 0.3019 0.2102 0.2136 0.2927 0.2756 0.2556 0.2502
0.2457 0.2440 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.40793918
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404325.90865361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06599403
PAW double counting = 61684.61259286 -60063.05681507
entropy T*S EENTRO = -0.00133971
eigenvalues EBANDS = -2573.89641986
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00172013 eV
energy without entropy = -416.00038041 energy(sigma->0) = -416.00127356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7429
total energy-change (2. order) :-0.1740823E-02 (-0.2589570E-05)
number of electron 674.0000010 magnetization 0.0429121
augmentation part 200.1973631 magnetization 0.0365562
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.018942 electrons x Angstroem
Tr[quadrupol] -14448.005373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 0.667460 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33725E-02 rms(broyden)= 0.33722E-02
rms(prec ) = 0.40405E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5060
22.7303 12.1427 2.4749 2.4749 2.7103 2.0499 2.0499 1.7525 1.7525 1.1288
1.1288 1.0457 1.0457 0.9119 0.7111 0.7111 0.6687 0.6687 0.5433 0.5433
0.5955 0.5348 0.4147 0.4147 0.3599 0.3599 0.3350 0.3239 0.1663 0.1663
0.1732 0.1778 0.1871 0.2045 0.2119 0.3118 0.2978 0.2771 0.2693 0.2554
0.2504 0.2424 0.2458 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.31974215
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404326.53987672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06744088
PAW double counting = 61684.64893870 -60063.09673681
entropy T*S EENTRO = -0.00134485
eigenvalues EBANDS = -2573.17660635
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00346095 eV
energy without entropy = -416.00211610 energy(sigma->0) = -416.00301267
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7287
total energy-change (2. order) :-0.1589578E-02 (-0.2166350E-05)
number of electron 674.0000010 magnetization 0.0281469
augmentation part 200.1965820 magnetization 0.0197652
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.014630 electrons x Angstroem
Tr[quadrupol] -14448.031863
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.471877 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27546E-02 rms(broyden)= 0.27543E-02
rms(prec ) = 0.30133E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3667
14.6037 12.5834 1.9863 1.9863 2.7165 2.3294 2.0773 1.3801 1.3801 1.0793
1.0793 0.8686 0.8686 0.6805 0.6805 0.6821 0.6254 0.6254 0.5413 0.5413
0.1307 0.4324 0.4123 0.1664 0.1694 0.1735 0.1868 0.3626 0.3476 0.3368
0.2132 0.3107 0.2992 0.2874 0.2778 0.2601 0.2420 0.2441 0.2515 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.12416377
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404327.67125874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07075018
PAW double counting = 61683.71405678 -60062.16226960
entropy T*S EENTRO = -0.00136212
eigenvalues EBANDS = -2571.85411286
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00505053 eV
energy without entropy = -416.00368841 energy(sigma->0) = -416.00459649
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6496
total energy-change (2. order) :-0.3257814E-03 (-0.9850954E-06)
number of electron 674.0000010 magnetization 0.0072708
augmentation part 200.1964074 magnetization 0.0021033
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.012668 electrons x Angstroem
Tr[quadrupol] -14448.046001
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.370804 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22112E-02 rms(broyden)= 0.22109E-02
rms(prec ) = 0.23698E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3546
14.5975 12.5805 2.0154 2.0154 2.7163 2.3315 2.1573 1.4991 1.4991 1.0819
1.0819 0.8743 0.8743 0.6756 0.6756 0.7855 0.6286 0.6286 0.5532 0.5532
0.4563 0.1339 0.4125 0.3713 0.3607 0.1664 0.1694 0.1735 0.1868 0.2139
0.3377 0.3218 0.3097 0.2971 0.2875 0.2777 0.2419 0.2441 0.2483 0.2520
0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.02309154
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404328.29038953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07292395
PAW double counting = 61683.28792249 -60061.73767594
entropy T*S EENTRO = -0.00136057
eigenvalues EBANDS = -2571.13487030
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00537631 eV
energy without entropy = -416.00401574 energy(sigma->0) = -416.00492279
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6351
total energy-change (2. order) :-0.4266100E-03 (-0.7507542E-06)
number of electron 674.0000010 magnetization 0.0087069
augmentation part 200.1964985 magnetization 0.0076359
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.010970 electrons x Angstroem
Tr[quadrupol] -14448.050069
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.288368 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18306E-02 rms(broyden)= 0.18302E-02
rms(prec ) = 0.24078E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3617
14.5575 12.6394 3.1541 2.0233 2.0233 2.5934 2.2144 1.5417 1.5417 1.0933
1.0933 0.9837 0.9147 0.9147 0.6703 0.6703 0.6780 0.6780 0.5961 0.5961
0.1204 0.4536 0.4071 0.4071 0.1664 0.1686 0.1735 0.1868 0.3641 0.2099
0.3333 0.3333 0.3103 0.2964 0.2964 0.2771 0.2734 0.2419 0.2440 0.2517
0.2517 0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.94065714
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404328.56062871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07326530
PAW double counting = 61682.59181636 -60061.03877625
entropy T*S EENTRO = -0.00136029
eigenvalues EBANDS = -2570.78575853
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00580292 eV
energy without entropy = -416.00444263 energy(sigma->0) = -416.00534949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6472
total energy-change (2. order) :-0.3700180E-03 (-0.5495810E-06)
number of electron 674.0000010 magnetization 0.0052528
augmentation part 200.1964562 magnetization 0.0041195
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.009323 electrons x Angstroem
Tr[quadrupol] -14448.058604
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.189426 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10397E-02 rms(broyden)= 0.10391E-02
rms(prec ) = 0.13083E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3606
14.5579 12.6545 3.5155 2.0263 2.0263 2.6025 2.2372 1.7700 1.2931 1.2931
1.1014 1.1014 0.8773 0.8773 0.6770 0.6770 0.7458 0.7458 0.6109 0.6109
0.4842 0.4842 0.1215 0.4071 0.4002 0.3648 0.1664 0.1735 0.1688 0.1868
0.2091 0.3374 0.3212 0.3089 0.2953 0.2953 0.2774 0.2640 0.2520 0.2512
0.2479 0.2419 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.84171646
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404329.06443099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07472642
PAW double counting = 61682.34482778 -60060.79255158
entropy T*S EENTRO = -0.00135617
eigenvalues EBANDS = -2570.18408690
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00617294 eV
energy without entropy = -416.00481676 energy(sigma->0) = -416.00572088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5365
total energy-change (2. order) :-0.3321147E-03 (-0.3276412E-06)
number of electron 674.0000010 magnetization -0.0021149
augmentation part 200.1963877 magnetization -0.0026907
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.008542 electrons x Angstroem
Tr[quadrupol] -14448.059049
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.097106 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64889E-03 rms(broyden)= 0.64805E-03
rms(prec ) = 0.74479E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3556
14.5676 12.6303 3.7333 2.0551 2.0551 2.6025 2.2964 1.8339 1.3772 1.3772
1.1018 1.1018 0.9082 0.9082 0.8770 0.6803 0.6803 0.6493 0.6493 0.5724
0.5461 0.5461 0.1227 0.4043 0.4043 0.1664 0.1735 0.1688 0.1868 0.3629
0.3629 0.2091 0.3371 0.3212 0.2973 0.2973 0.3080 0.2772 0.2628 0.2419
0.2438 0.2477 0.2522 0.2511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.74939650
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404329.32858547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07554971
PAW double counting = 61682.21067698 -60060.65820334
entropy T*S EENTRO = -0.00135287
eigenvalues EBANDS = -2569.82896862
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00650505 eV
energy without entropy = -416.00515218 energy(sigma->0) = -416.00605410
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5866
total energy-change (2. order) :-0.2219086E-03 (-0.2912790E-06)
number of electron 674.0000010 magnetization 0.0120255
augmentation part 200.1963687 magnetization 0.0128951
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.006493 electrons x Angstroem
Tr[quadrupol] -14448.071982
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.325642 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15277E-02 rms(broyden)= 0.15273E-02
rms(prec ) = 0.21888E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2774
11.1714 11.1714 3.8791 2.5931 1.4644 1.4644 2.0324 1.7563 1.1356 1.1356
1.2010 1.2010 0.9753 0.7660 0.7660 0.6812 0.6812 0.6254 0.5088 0.5088
0.0961 0.4200 0.3963 0.3718 0.3718 0.1868 0.1663 0.1687 0.1735 0.3350
0.3191 0.3097 0.2963 0.2777 0.2607 0.2399 0.2425 0.2453 0.2515 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.97793336
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404329.50040593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07619143
PAW double counting = 61682.11032479 -60060.55761379
entropy T*S EENTRO = -0.00135515
eigenvalues EBANDS = -2569.88678374
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00672696 eV
energy without entropy = -416.00537182 energy(sigma->0) = -416.00627525
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6111
total energy-change (2. order) : 0.1172890E-03 (-0.2043494E-06)
number of electron 674.0000010 magnetization 0.0068963
augmentation part 200.1963752 magnetization 0.0046694
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.005237 electrons x Angstroem
Tr[quadrupol] -14448.078981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.356390 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14052E-02 rms(broyden)= 0.14049E-02
rms(prec ) = 0.19623E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2738
11.7443 10.9319 4.2369 2.5884 2.1364 1.4167 1.4167 1.6767 1.1503 1.1503
1.2128 1.2128 0.9672 0.7449 0.7449 0.7095 0.7095 0.6608 0.5650 0.5650
0.4338 0.1212 0.3930 0.3962 0.1862 0.1665 0.1680 0.1735 0.3360 0.3360
0.3301 0.3204 0.2180 0.3004 0.2934 0.2776 0.2431 0.2431 0.2520 0.2476
0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.00868172
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404329.64189304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07676783
PAW double counting = 61682.12581318 -60060.57296872
entropy T*S EENTRO = -0.00135717
eigenvalues EBANDS = -2569.77663552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00660967 eV
energy without entropy = -416.00525250 energy(sigma->0) = -416.00615728
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2870
total energy-change (2. order) :-0.9676751E-04 (-0.3264069E-07)
number of electron 674.0000010 magnetization 0.0037917
augmentation part 200.1963467 magnetization 0.0025867
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.004882 electrons x Angstroem
Tr[quadrupol] -14448.082606
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.361412 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88140E-03 rms(broyden)= 0.88078E-03
rms(prec ) = 0.11960E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2591
11.8347 10.5912 4.3247 2.5877 2.1340 1.4810 1.4810 1.6740 1.2863 1.2863
1.0883 1.0883 1.0856 0.9500 0.7190 0.7190 0.6959 0.6959 0.5593 0.5593
0.5482 0.0942 0.3956 0.3885 0.1664 0.1679 0.1735 0.1860 0.3287 0.3287
0.3271 0.3271 0.2194 0.3003 0.2896 0.2896 0.2769 0.2517 0.2436 0.2436
0.2454 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.01370350
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404329.71965921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07698470
PAW double counting = 61682.07837711 -60060.52582780
entropy T*S EENTRO = -0.00135658
eigenvalues EBANDS = -2569.70391021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00670644 eV
energy without entropy = -416.00534986 energy(sigma->0) = -416.00625425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5352
total energy-change (2. order) :-0.8753109E-04 (-0.1888010E-06)
number of electron 674.0000010 magnetization -0.0033785
augmentation part 200.1963571 magnetization -0.0039036
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.005303 electrons x Angstroem
Tr[quadrupol] -14448.085196
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.392567 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97209E-03 rms(broyden)= 0.97143E-03
rms(prec ) = 0.13688E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2445
11.9886 10.1600 4.3246 2.5910 1.6550 1.6550 2.1505 1.6789 1.2642 1.2642
1.2576 1.1015 1.1015 0.9461 0.7214 0.7214 0.7497 0.7497 0.5658 0.5658
0.5501 0.0429 0.4015 0.4015 0.3725 0.1665 0.1681 0.1736 0.1856 0.1856
0.3489 0.3307 0.3158 0.3158 0.3006 0.2967 0.2773 0.2321 0.2476 0.2476
0.2439 0.2467 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.04485881
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404329.82046355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07731988
PAW double counting = 61682.10604748 -60060.55398336
entropy T*S EENTRO = -0.00135001
eigenvalues EBANDS = -2569.63420526
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00679397 eV
energy without entropy = -416.00544396 energy(sigma->0) = -416.00634397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3486
total energy-change (2. order) :-0.4703657E-04 (-0.4792736E-07)
number of electron 674.0000010 magnetization -0.0001919
augmentation part 200.1963547 magnetization 0.0009737
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.005338 electrons x Angstroem
Tr[quadrupol] -14448.083662
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.395108 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66191E-03 rms(broyden)= 0.66110E-03
rms(prec ) = 0.90217E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2533
11.8816 10.5896 4.3358 2.6238 1.6164 1.6164 2.1706 1.9343 1.3928 1.3481
1.3481 1.0969 1.0969 1.0000 0.9605 0.7702 0.6879 0.6879 0.5836 0.5836
0.5710 0.0479 0.4924 0.4512 0.3916 0.3710 0.1665 0.1682 0.1737 0.1776
0.1860 0.3367 0.3143 0.3143 0.3201 0.3009 0.2927 0.2772 0.2295 0.2515
0.2515 0.2444 0.2453 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.04740004
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404329.82028595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07731241
PAW double counting = 61682.05248083 -60060.50003293
entropy T*S EENTRO = -0.00134871
eigenvalues EBANDS = -2569.63734875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00684101 eV
energy without entropy = -416.00549230 energy(sigma->0) = -416.00639144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3058
total energy-change (2. order) :-0.5943173E-04 (-0.3528967E-07)
number of electron 674.0000010 magnetization -0.0005073
augmentation part 200.1963493 magnetization -0.0000691
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.005476 electrons x Angstroem
Tr[quadrupol] -14448.081288
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.389003 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64106E-03 rms(broyden)= 0.64023E-03
rms(prec ) = 0.92464E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0973
11.6174 3.6187 2.6805 1.7454 1.7454 2.1130 1.8876 1.8876 1.5417 1.5417
1.4258 0.9587 0.7823 0.7823 0.7743 0.7743 0.7313 0.6821 0.6614 0.0283
0.5079 0.5079 0.4046 0.3759 0.3759 0.1812 0.1740 0.1661 0.1686 0.3307
0.3164 0.3086 0.2936 0.2936 0.2762 0.2363 0.2577 0.2511 0.2431 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.04129438
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404329.84661662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07743790
PAW double counting = 61682.11450284 -60060.56238888
entropy T*S EENTRO = -0.00134589
eigenvalues EBANDS = -2569.60476622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00690044 eV
energy without entropy = -416.00555455 energy(sigma->0) = -416.00645181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2621
total energy-change (2. order) :-0.4209360E-04 (-0.1452503E-07)
number of electron 674.0000010 magnetization -0.0012051
augmentation part 200.1963391 magnetization -0.0006653
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.005553 electrons x Angstroem
Tr[quadrupol] -14448.078623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.377911 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29004E-03 rms(broyden)= 0.28819E-03
rms(prec ) = 0.40633E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1034
11.6263 3.4849 1.8404 1.8404 2.7398 2.1989 1.9873 1.9873 1.8485 1.4848
1.4156 0.8024 0.8024 0.9784 0.7594 0.7594 0.8171 0.7506 0.6616 0.0288
0.5678 0.4921 0.4584 0.4031 0.3836 0.1740 0.1661 0.1686 0.1822 0.3670
0.3315 0.3164 0.3164 0.2982 0.2916 0.2763 0.2380 0.2557 0.2511 0.2451
0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.03020230
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404329.84614836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07743312
PAW double counting = 61682.13305989 -60060.58111581
entropy T*S EENTRO = -0.00134697
eigenvalues EBANDS = -2569.59400876
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00694253 eV
energy without entropy = -416.00559557 energy(sigma->0) = -416.00649354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2959
total energy-change (2. order) :-0.4233457E-04 (-0.2999166E-07)
number of electron 674.0000010 magnetization -0.0003283
augmentation part 200.1963380 magnetization 0.0004009
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.005786 electrons x Angstroem
Tr[quadrupol] -14448.076124
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.376504 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31753E-03 rms(broyden)= 0.31585E-03
rms(prec ) = 0.43408E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1048
11.6263 3.2874 3.2874 1.8018 1.8018 2.5287 2.0521 1.8740 1.8740 1.5022
1.3660 1.0592 0.8129 0.8129 0.9056 0.7424 0.7424 0.7538 0.6569 0.0293
0.5832 0.5529 0.4378 0.4378 0.3971 0.3838 0.1739 0.1661 0.1686 0.1810
0.3535 0.3287 0.3179 0.3089 0.2945 0.2890 0.2766 0.2375 0.2555 0.2513
0.2424 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.02879543
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404329.85776649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07742905
PAW double counting = 61682.14793750 -60060.59616670
entropy T*S EENTRO = -0.00134721
eigenvalues EBANDS = -2569.58084849
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00698487 eV
energy without entropy = -416.00563766 energy(sigma->0) = -416.00653580
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.2644018E-04 (-0.2084433E-07)
number of electron 674.0000010 magnetization -0.0008073
augmentation part 200.1963313 magnetization -0.0003547
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.005939 electrons x Angstroem
Tr[quadrupol] -14448.074004
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.368739 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30388E-03 rms(broyden)= 0.30213E-03
rms(prec ) = 0.42501E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1062
11.6264 3.3703 3.3703 1.8024 1.8024 2.5959 2.1121 1.9584 1.9584 1.4614
1.3429 1.3429 0.7750 0.7750 0.9046 0.7862 0.7862 0.7885 0.6632 0.6632
0.0310 0.5745 0.4817 0.4817 0.4025 0.3860 0.1738 0.1660 0.1685 0.1814
0.3543 0.2190 0.3291 0.3156 0.3133 0.2998 0.2912 0.2763 0.2375 0.2567
0.2516 0.2455 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.02103058
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404329.87700356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07748404
PAW double counting = 61682.14201804 -60060.59026113
entropy T*S EENTRO = -0.00134700
eigenvalues EBANDS = -2569.55391433
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00701131 eV
energy without entropy = -416.00566430 energy(sigma->0) = -416.00656231
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2597
total energy-change (2. order) :-0.1817339E-04 (-0.1609193E-07)
number of electron 674.0000010 magnetization 0.0003327
augmentation part 200.1963383 magnetization 0.0008167
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.006112 electrons x Angstroem
Tr[quadrupol] -14448.071635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.361255 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25218E-03 rms(broyden)= 0.25006E-03
rms(prec ) = 0.34389E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1143
11.6277 3.7587 3.7587 1.8590 1.8590 2.6345 2.2590 1.6869 1.6869 1.5421
1.5421 1.4711 0.7808 0.7808 0.9336 0.8367 0.7675 0.7675 0.6990 0.6990
0.0314 0.5709 0.5071 0.5071 0.4216 0.3944 0.1662 0.1685 0.1737 0.1824
0.1824 0.3725 0.3542 0.3278 0.3151 0.3104 0.2914 0.2914 0.2761 0.2549
0.2514 0.2459 0.2407 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.01354611
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404329.88055445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07745842
PAW double counting = 61682.12337342 -60060.57161046
entropy T*S EENTRO = -0.00134714
eigenvalues EBANDS = -2569.54287743
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00702948 eV
energy without entropy = -416.00568234 energy(sigma->0) = -416.00658044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2761
total energy-change (2. order) :-0.1461833E-04 (-0.2396327E-07)
number of electron 674.0000010 magnetization -0.0005897
augmentation part 200.1963269 magnetization -0.0004550
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.006275 electrons x Angstroem
Tr[quadrupol] -14448.068971
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.352184 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12335E-03 rms(broyden)= 0.11895E-03
rms(prec ) = 0.15943E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1896
11.5743 5.1477 4.2468 3.2141 2.3023 2.3023 1.8425 1.4389 1.4389 1.2492
0.7938 0.7938 0.8958 0.8958 0.7700 0.7700 0.6757 0.6546 0.5890 0.5890
0.0204 0.4085 0.4085 0.4015 0.1665 0.1683 0.1740 0.1843 0.3539 0.3488
0.3320 0.3138 0.3138 0.2940 0.2819 0.2556 0.2524 0.2363 0.2454 0.2408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.00447548
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404329.88488670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07746961
PAW double counting = 61682.11966923 -60060.56783860
entropy T*S EENTRO = -0.00134832
eigenvalues EBANDS = -2569.52956685
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00704410 eV
energy without entropy = -416.00569578 energy(sigma->0) = -416.00659466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2658
total energy-change (2. order) :-0.1302139E-04 (-0.1850368E-07)
number of electron 674.0000010 magnetization -0.0013539
augmentation part 200.1963282 magnetization -0.0010636
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.006453 electrons x Angstroem
Tr[quadrupol] -14448.066630
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.342903 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12621E-03 rms(broyden)= 0.12192E-03
rms(prec ) = 0.15599E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2248
11.6680 7.0355 4.1000 3.4539 2.4706 2.1361 1.7037 1.5250 1.5250 1.2468
0.7944 0.7944 0.9758 0.7902 0.7902 0.8895 0.0222 0.6845 0.6582 0.6096
0.6096 0.4087 0.4087 0.4091 0.1665 0.1683 0.1741 0.1851 0.3829 0.3523
0.3306 0.3306 0.3136 0.3087 0.2838 0.2820 0.2347 0.2408 0.2454 0.2553
0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.99519392
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404329.88839689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07745354
PAW double counting = 61682.11172267 -60060.55996865
entropy T*S EENTRO = -0.00134836
eigenvalues EBANDS = -2569.51669541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00705712 eV
energy without entropy = -416.00570876 energy(sigma->0) = -416.00660767
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2572
total energy-change (2. order) :-0.8449162E-05 (-0.1530113E-07)
number of electron 674.0000010 magnetization -0.0013539
augmentation part 200.1963282 magnetization -0.0010636
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.007086 electrons x Angstroem
Tr[quadrupol] -14448.051807
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.101696 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.75398671
Ewald energy TEWEN = 354450.82434874
-Hartree energ DENC = -404329.88887812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07743486
PAW double counting = 61682.10341785 -60060.55168008
entropy T*S EENTRO = -0.00134674
eigenvalues EBANDS = -2569.27498211
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00706557 eV
energy without entropy = -416.00571883 energy(sigma->0) = -416.00661666
--------------------------------------------------------------------------------------------------------
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 -73.9043 2 -73.8920 3 -73.9046 4 -73.8979 5 -73.9037
6 -73.8961 7 -73.8999 8 -73.9003 9 -73.9074 10 -73.8973
11 -73.9039 12 -73.8998 13 -73.9019 14 -73.9037 15 -73.9014
16 -73.8992 17 -74.4234 18 -74.4246 19 -74.4150 20 -74.4187
21 -74.4114 22 -74.4219 23 -74.4113 24 -74.4267 25 -74.4202
26 -74.4181 27 -74.4169 28 -74.4212 29 -74.4240 30 -74.4280
31 -74.4169 32 -74.4305 33 -74.4452 34 -74.4208 35 -74.4483
36 -74.4291 37 -74.4140 38 -74.4128 39 -74.4163 40 -74.4279
41 -74.4159 42 -74.4148 43 -74.4183 44 -74.4133 45 -74.4066
46 -74.4189 47 -74.4537 48 -74.4113 49 -73.9325 50 -73.8932
51 -73.9387 52 -73.8853 53 -73.9639 54 -73.8919 55 -73.9125
56 -73.9215 57 -73.9042 58 -73.9030 59 -73.9215 60 -73.8795
61 -73.9295 62 -73.9178 63 -73.9071 64 -73.9236 65 -39.2279
66 -40.7059 67 -40.0121 68 -40.2271 69 -77.7031 70 -76.5711
71 -76.0658 72 -76.1251 73 -94.9345
E-fermi : -0.2523 XC(G=0): -5.1283 alpha+bet : -5.3837
Fermi energy: -0.2522618919
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.4871 1.00000
3 -21.0639 1.00000
4 -20.3733 1.00000
5 -11.1073 1.00000
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327 -0.2137 0.01795
328 -0.2123 0.01023
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330 -0.2070 -0.01223
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333 -0.1968 -0.03307
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399 4.3062 0.00000
400 4.4105 0.00000
401 4.4467 0.00000
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404 4.7918 0.00000
405 5.1185 0.00000
406 5.1953 0.00000
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408 5.3066 0.00000
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411 5.3682 0.00000
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413 5.5189 0.00000
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421 5.9556 0.00000
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425 6.3496 0.00000
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427 6.3965 0.00000
428 6.4113 0.00000
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soft charge-density along one line, spin component 1
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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) -37.76530
E6 (eV) : -19.9722
E8 (eV) : -17.7931
% E8 : 47.11
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 389915.89407389300.72331************ -352.89960 -131.95606 3.69429
Hartree400148.39667399625.51477************ -254.32354 -124.14137 40.42742
E(xc) -2991.30984 -2991.42054 -3009.99691 -0.37115 -0.17722 -0.06010
Local ************************808035.54376 593.22517 255.42148 -47.64166
n-local 308.81255 307.31712 241.11420 0.88162 2.28589 -1.64648
augment 3336.17730 3336.42824 3451.22430 0.15849 -0.96905 -0.17182
Kinetic 9863.89632 9856.80534 10169.35422 12.28368 -1.44653 4.62308
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.73084 -39.65430 -26.74220 0.01603 0.00391 -0.01342
-------------------------------------------------------------------------------------
Total -64.64096 -66.26863 3.81895 -1.02930 -0.97895 -0.78869
in kB -33.48770 -34.33093 1.97843 -0.53324 -0.50715 -0.40859
external pressure = -21.95 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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5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.715E-01 -.546E+00 0.287E+04 -.972E-01 0.566E+00 -.287E+04 0.222E-01 -.155E-01 -.103E+01 0.140E-03 -.467E-03 0.102E-01
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0.643E+00 -.104E+01 0.288E+04 -.638E+00 0.106E+01 -.287E+04 -.399E-02 -.152E-01 -.103E+01 0.289E-03 -.320E-03 0.104E-01
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0.612E+00 0.181E+00 0.288E+04 -.632E+00 -.189E+00 -.287E+04 0.194E-01 0.653E-02 -.100E+01 0.993E-04 0.115E-03 0.103E-01
0.603E+00 -.207E+01 0.107E+04 -.619E+00 0.207E+01 -.107E+04 0.138E-01 -.196E-02 -.377E+00 0.128E-03 -.302E-03 0.341E-01
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0.379E+01 0.499E+01 0.106E+04 -.373E+01 -.497E+01 -.106E+04 -.463E-01 -.198E-01 -.412E+00 -.147E-04 0.339E-03 0.343E-01
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0.297E+00 -.394E+01 0.106E+04 -.279E+00 0.385E+01 -.106E+04 -.259E-01 0.994E-01 -.475E+00 0.155E-03 -.807E-04 0.348E-01
0.128E+02 0.206E+02 -.745E+03 -.127E+02 -.205E+02 0.745E+03 -.742E-01 -.518E-01 0.180E+00 -.424E-05 0.123E-03 0.339E-01
0.182E+02 -.626E+01 -.737E+03 -.182E+02 0.626E+01 0.737E+03 0.160E-03 -.211E-03 0.278E+00 0.211E-03 -.116E-03 0.340E-01
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0.271E+01 0.166E+02 -.773E+03 -.268E+01 -.166E+02 0.773E+03 -.577E-01 -.199E-01 0.383E+00 0.361E-03 0.482E-03 0.339E-01
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0.724E+01 -.665E+01 -.768E+03 -.723E+01 0.671E+01 0.768E+03 -.151E-01 -.577E-01 0.407E+00 0.580E-03 0.179E-03 0.339E-01
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-.150E+01 -.112E+02 -.724E+03 0.156E+01 0.112E+02 0.723E+03 -.717E-01 0.221E-01 0.133E+00 -.318E-03 -.177E-03 0.335E-01
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-.722E+01 -.203E+02 -.759E+03 0.721E+01 0.203E+02 0.758E+03 0.658E-02 0.339E-01 0.421E+00 -.544E-03 0.188E-03 0.335E-01
-.213E+01 -.202E+01 -.777E+03 0.210E+01 0.203E+01 0.776E+03 0.408E-01 -.138E-01 0.423E+00 -.268E-03 0.793E-04 0.340E-01
0.498E+01 -.224E+02 -.763E+03 -.498E+01 0.223E+02 0.763E+03 -.201E-02 0.599E-01 0.260E+00 -.937E-04 0.151E-03 0.338E-01
-.486E+01 0.769E+01 -.776E+03 0.485E+01 -.765E+01 0.776E+03 0.250E-01 -.544E-01 0.393E+00 0.156E-03 0.751E-04 0.339E-01
0.184E+02 0.632E+02 -.240E+04 -.185E+02 -.640E+02 0.240E+04 0.360E-01 0.799E+00 0.200E+01 -.344E-03 -.333E-03 0.104E-01
0.309E+02 0.678E+02 -.260E+04 -.309E+02 -.681E+02 0.260E+04 -.357E-01 0.193E+00 0.102E+01 0.224E-05 0.467E-03 0.101E-01
0.801E+02 0.593E+02 -.250E+04 -.807E+02 -.603E+02 0.250E+04 0.582E+00 0.961E+00 0.252E+01 0.365E-04 -.767E-04 0.104E-01
-.153E+02 0.795E+02 -.259E+04 0.154E+02 -.796E+02 0.259E+04 -.617E-01 -.279E-01 0.793E+00 0.159E-03 0.812E-04 0.969E-02
0.299E+02 -.919E+02 -.245E+04 -.295E+02 0.929E+02 0.245E+04 -.492E+00 -.984E+00 0.209E+01 -.313E-03 -.100E-03 0.106E-01
0.105E+02 -.225E+02 -.262E+04 -.106E+02 0.226E+02 0.262E+04 0.977E-01 -.118E+00 0.893E+00 0.198E-03 0.182E-03 0.990E-02
0.522E+02 -.315E+02 -.257E+04 -.526E+02 0.317E+02 0.257E+04 0.399E+00 -.246E+00 0.117E+01 0.444E-03 -.204E-03 0.106E-01
0.774E+01 0.105E+02 -.263E+04 -.776E+01 -.104E+02 0.263E+04 0.733E-02 -.646E-01 0.101E+01 0.406E-03 0.336E-03 0.102E-01
0.149E+02 0.194E+02 -.263E+04 -.149E+02 -.196E+02 0.263E+04 0.430E-01 0.154E+00 0.103E+01 -.160E-03 0.320E-03 0.101E-01
-.372E+01 0.136E+02 -.262E+04 0.357E+01 -.137E+02 0.262E+04 0.179E+00 0.942E-02 0.102E+01 0.296E-03 -.429E-03 0.102E-01
-.309E+02 0.235E+02 -.262E+04 0.309E+02 -.235E+02 0.262E+04 0.430E-01 0.659E-02 0.983E+00 -.230E-05 -.837E-04 0.995E-02
-.926E+02 0.260E+02 -.253E+04 0.928E+02 -.262E+02 0.253E+04 -.190E+00 0.182E+00 0.638E+00 0.188E-04 -.626E-03 0.992E-02
-.149E+02 -.272E+02 -.263E+04 0.149E+02 0.272E+02 0.263E+04 0.171E-02 0.558E-01 0.955E+00 -.208E-03 0.480E-03 0.103E-01
-.476E+02 -.943E+02 -.248E+04 0.480E+02 0.947E+02 0.248E+04 -.440E+00 -.296E+00 -.134E-03 -.372E-03 -.696E-04 0.104E-01
-.346E+01 -.574E+02 -.262E+04 0.356E+01 0.575E+02 0.262E+04 -.107E+00 -.540E-01 0.914E+00 -.397E-03 0.350E-03 0.997E-02
-.432E+02 -.339E+02 -.261E+04 0.432E+02 0.338E+02 0.261E+04 0.114E+00 0.858E-01 0.913E+00 0.251E-03 -.272E-03 0.103E-01
-.371E+02 0.556E+02 -.257E+03 0.381E+02 -.571E+02 0.257E+03 -.112E+01 0.220E+01 0.637E+00 -.306E-04 0.146E-04 -.879E-03
-.562E+02 -.753E+02 -.279E+03 0.602E+02 0.806E+02 0.276E+03 -.399E+01 -.549E+01 0.247E+01 -.421E-04 -.376E-04 -.765E-03
-.322E+02 0.334E+02 -.318E+03 0.391E+02 -.369E+02 0.321E+03 -.694E+01 0.355E+01 -.256E+01 -.741E-04 0.332E-04 -.908E-03
0.173E+02 -.931E+02 -.329E+03 -.174E+02 0.101E+03 0.332E+03 -.102E+00 -.774E+01 -.211E+01 0.202E-04 -.127E-03 -.931E-03
-.125E+02 -.614E+02 -.167E+04 -.141E+02 0.508E+02 0.167E+04 0.267E+02 0.106E+02 0.222E+01 -.225E-03 -.141E-03 -.506E-02
0.175E+03 -.338E+01 -.184E+04 -.209E+03 -.179E+02 0.182E+04 0.341E+02 0.216E+02 0.178E+02 0.139E-03 -.837E-04 -.536E-02
-.212E+03 0.280E+03 -.167E+04 0.234E+03 -.320E+03 0.167E+04 -.211E+02 0.390E+02 -.155E+01 -.238E-03 0.253E-03 -.582E-02
0.260E+03 0.107E+02 -.167E+04 -.309E+03 -.169E+02 0.169E+04 0.482E+02 0.643E+01 -.144E+02 0.139E-03 -.106E-05 -.612E-02
-.168E+03 -.214E+03 -.172E+04 0.171E+03 0.223E+03 0.173E+04 -.294E+01 -.928E+01 -.779E+01 -.186E-03 -.135E-03 -.591E-02
-----------------------------------------------------------------------------------------------
-.729E+02 -.613E+02 0.326E+01 -.654E-12 -.313E-12 -.318E-11 0.729E+02 0.613E+02 -.464E+01 -.481E-03 -.177E-03 0.138E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00312 6.36651 0.02661 -0.000407 -0.001144 0.001338
9.61851 8.76601 0.02074 0.002558 0.002812 0.000367
8.23388 6.36670 0.02985 0.002373 0.003045 -0.004080
6.84688 8.76665 0.02753 -0.001696 0.000052 0.006124
12.39054 3.96445 0.02993 -0.005242 0.005711 -0.001854
11.00551 1.56416 0.03125 0.000851 -0.001239 0.019422
9.61889 3.96597 0.02700 0.000249 -0.000468 0.011995
2.68923 1.56614 0.02622 0.007458 0.000359 0.003955
15.16250 8.76645 0.03329 -0.002439 0.002716 0.003326
13.77457 6.36625 0.02765 -0.003475 0.003849 -0.011037
12.38917 8.76617 0.02707 0.000231 0.001647 -0.002134
5.46171 6.36592 0.02955 0.001224 0.003822 -0.012217
8.23264 1.56414 0.02896 0.000922 0.001489 0.012226
6.84756 3.96500 0.03085 0.006212 -0.002855 -0.005896
5.46017 1.56426 0.02939 -0.000111 -0.002146 -0.001599
4.07482 3.96446 0.02857 -0.000754 -0.001027 -0.010022
12.38921 7.16291 2.32213 -0.002316 0.000191 -0.011369
11.00324 4.76209 2.32415 -0.000699 -0.003668 -0.006136
9.61878 7.16448 2.32481 0.009527 -0.005107 -0.009996
13.77771 4.76204 2.32344 -0.008488 -0.000468 -0.025641
11.00397 9.56348 2.32306 0.007303 -0.001346 0.000091
4.07854 2.36489 2.32811 0.008896 -0.006388 -0.003456
8.23462 9.56519 2.31764 0.008551 -0.004457 -0.002109
12.39672 2.36473 2.32966 -0.016342 -0.008473 -0.008854
8.23180 4.76345 2.32684 0.015230 -0.020354 -0.016250
6.84706 7.16139 2.32590 0.000465 0.001666 -0.025666
5.46104 4.76178 2.32365 0.001361 -0.005572 -0.040898
15.16230 7.16026 2.32381 -0.003021 0.005420 -0.020321
9.61956 2.36288 2.32566 -0.004599 -0.005213 0.006466
13.77514 9.56483 2.32691 0.001368 0.002775 -0.000961
6.84477 2.36336 2.32719 0.021253 -0.007033 0.001448
16.54917 9.55890 2.33133 -0.007071 0.013720 0.000569
5.46562 3.15798 4.58673 -0.019712 -0.019869 -0.077844
4.07249 5.55824 4.56855 -0.005198 -0.003605 -0.065339
2.69150 3.15679 4.58973 -0.024906 -0.008368 -0.049359
12.38336 5.55457 4.57492 0.002796 0.001914 -0.018085
6.85135 0.76117 4.58779 -0.017362 -0.011597 -0.018918
11.00427 7.95796 4.58034 0.003207 0.000408 -0.010291
4.07579 0.75579 4.57982 -0.001713 0.001484 -0.006010
13.77605 7.96505 4.57566 0.001043 0.001543 -0.016002
9.61803 5.55089 4.58786 0.031762 0.001689 -0.074807
8.23996 3.15268 4.58640 0.022472 -0.018068 -0.055883
6.85377 5.55462 4.57730 -0.016030 0.016732 -0.114325
11.00255 3.15614 4.58559 0.025669 -0.027738 -0.033958
8.23283 7.96206 4.57627 0.003081 0.062083 -0.077754
1.30147 0.75867 4.57998 0.011109 -0.003872 0.006955
5.46212 7.95852 4.58674 -0.004226 0.024415 -0.044765
9.61683 0.76065 4.58861 0.017525 -0.013675 -0.009148
6.85418 3.93271 6.85150 -0.037638 0.021848 -0.174506
5.45907 1.54045 6.87868 -0.007440 -0.009501 0.044045
4.05772 3.94710 6.85332 -0.033185 -0.009248 -0.022470
8.23608 1.54919 6.90860 -0.003525 -0.022640 -0.090763
5.46873 6.36331 6.83271 -0.018266 0.033604 -0.042351
15.15579 8.75991 6.88339 0.010787 -0.014630 0.027879
13.75337 6.36477 6.84309 -0.000077 0.001522 0.002913
12.38671 8.75699 6.87714 -0.005070 -0.010144 0.035796
2.68518 1.54265 6.87796 -0.007482 0.010284 0.025179
12.37781 3.95045 6.87964 0.021847 0.006156 0.024049
11.00285 1.54987 6.87975 0.007550 -0.007645 0.051545
9.62609 3.94185 6.90199 0.067530 0.019920 -0.211056
9.61901 8.75075 6.87817 0.020980 0.047967 0.025997
8.25203 6.37258 6.85940 0.023695 0.061722 -0.112060
6.85294 8.75790 6.88051 -0.016259 0.026513 0.028575
10.99863 6.34799 6.88110 0.029906 0.023768 0.033881
8.23743 3.74763 9.57544 -0.153438 0.725671 0.203643
8.20916 5.51686 8.94702 0.069933 -0.210224 -0.511320
5.55462 4.75727 9.47278 -0.048784 0.069334 0.097433
4.75556 6.10114 9.42576 -0.119509 -0.292392 0.031775
7.64577 4.76470 9.29703 0.061711 -0.065289 -0.234927
4.71539 5.15515 9.16089 -0.066021 0.276483 0.331749
8.46320 3.40653 10.86163 0.747383 -0.875767 -0.037793
6.39710 4.52231 11.56834 -0.440282 0.209779 0.366773
7.78326 4.71060 11.20085 -0.173236 0.007120 0.924717
-----------------------------------------------------------------------------------
total drift: -0.000282 -0.000472 0.003227
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.7723704550 eV
energy without entropy= -453.7710237168 energy(sigma->0) = -453.77192154
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.375 0.214 7.202 7.791
2 0.375 0.213 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.203 7.791
5 0.375 0.214 7.202 7.791
6 0.376 0.213 7.203 7.792
7 0.375 0.213 7.202 7.791
8 0.375 0.214 7.202 7.791
9 0.375 0.214 7.202 7.791
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.214 7.202 7.791
13 0.375 0.213 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.214 7.202 7.791
17 0.366 0.273 7.197 7.836
18 0.366 0.273 7.197 7.835
19 0.365 0.273 7.198 7.835
20 0.366 0.274 7.198 7.838
21 0.365 0.273 7.198 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.365 0.273 7.196 7.834
25 0.366 0.273 7.197 7.836
26 0.365 0.273 7.198 7.837
27 0.366 0.274 7.199 7.838
28 0.366 0.274 7.198 7.837
29 0.365 0.273 7.196 7.834
30 0.366 0.273 7.196 7.835
31 0.365 0.273 7.198 7.836
32 0.365 0.273 7.196 7.834
33 0.366 0.276 7.194 7.836
34 0.367 0.275 7.200 7.841
35 0.366 0.275 7.193 7.834
36 0.366 0.274 7.198 7.838
37 0.365 0.273 7.198 7.836
38 0.365 0.272 7.198 7.836
39 0.365 0.273 7.198 7.836
40 0.366 0.274 7.197 7.837
41 0.366 0.273 7.199 7.838
42 0.366 0.274 7.198 7.838
43 0.367 0.275 7.200 7.842
44 0.366 0.273 7.199 7.838
45 0.366 0.273 7.201 7.840
46 0.366 0.273 7.198 7.837
47 0.366 0.276 7.193 7.835
48 0.365 0.273 7.198 7.837
49 0.368 0.216 7.222 7.807
50 0.375 0.214 7.206 7.795
51 0.362 0.212 7.212 7.787
52 0.375 0.214 7.205 7.793
53 0.367 0.218 7.215 7.800
54 0.375 0.214 7.205 7.794
55 0.376 0.215 7.210 7.801
56 0.376 0.216 7.201 7.793
57 0.375 0.215 7.203 7.793
58 0.375 0.214 7.204 7.794
59 0.376 0.216 7.201 7.793
60 0.376 0.215 7.214 7.805
61 0.377 0.217 7.200 7.794
62 0.383 0.224 7.221 7.828
63 0.375 0.216 7.204 7.794
64 0.376 0.217 7.202 7.795
65 0.942 0.685 0.320 1.947
66 1.133 0.641 0.336 2.110
67 1.164 0.644 0.352 2.159
68 1.164 0.618 0.345 2.127
69 0.152 0.631 0.000 0.784
70 0.148 0.638 0.000 0.786
71 0.152 0.630 0.000 0.783
72 0.154 0.626 0.000 0.781
73 0.523 0.686 0.106 1.314
--------------------------------------------------
tot 29.22 21.43 462.34 512.98
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): 5856.140
User time (sec): 4737.936
System time (sec): 1118.204
Elapsed time (sec): 5869.652
Maximum memory used (kb): 218828.
Average memory used (kb): N/A
Minor page faults: 174303
Major page faults: 0
Voluntary context switches: 3876