./iterations/neb0_image01_iter8_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.17 07:37:27
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 0.664 0.665 0.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78
19 2.78
2 0.415 0.915 0.000- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.78 21 2.78
19 2.78
3 0.415 0.665 0.001- 2 2.77 1 2.77 7 2.77 14 2.77 12 2.77 4 2.77 25 2.78 26 2.78
19 2.78
4 0.164 0.915 0.000- 8 2.77 2 2.77 6 2.77 12 2.77 9 2.77 3 2.77 32 2.78 23 2.78
26 2.78
5 0.914 0.415 0.001- 7 2.77 8 2.77 6 2.77 16 2.77 1 2.77 10 2.77 18 2.78 24 2.78
20 2.78
6 0.914 0.165 0.000- 9 2.77 13 2.77 4 2.77 7 2.77 5 2.77 8 2.77 29 2.78 32 2.78
24 2.78
7 0.665 0.415 0.000- 14 2.77 5 2.77 6 2.77 13 2.77 3 2.77 1 2.77 18 2.78 29 2.78
25 2.78
8 0.164 0.165 0.000- 4 2.77 5 2.77 6 2.77 2 2.77 16 2.77 15 2.77 23 2.78 24 2.78
22 2.78
9 0.914 0.915 0.000- 13 2.77 6 2.77 11 2.77 10 2.77 4 2.77 12 2.77 32 2.78 30 2.78
28 2.78
10 0.914 0.665 0.001- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.78 28 2.78
20 2.78
11 0.664 0.915 0.000- 10 2.77 15 2.77 1 2.77 13 2.77 9 2.77 2 2.77 21 2.78 30 2.78
17 2.78
12 0.164 0.665 0.001- 4 2.77 10 2.77 3 2.77 16 2.77 9 2.77 14 2.77 28 2.78 26 2.78
27 2.78
13 0.665 0.165 0.000- 9 2.77 6 2.77 11 2.77 7 2.77 15 2.77 14 2.77 29 2.78 30 2.78
31 2.78
14 0.415 0.415 0.001- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78
27 2.78
15 0.415 0.165 0.001- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.78 21 2.78
22 2.78
16 0.165 0.415 0.000- 8 2.77 12 2.77 5 2.77 15 2.77 14 2.77 10 2.77 22 2.78 27 2.78
20 2.78
17 0.748 0.748 0.079- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77
30 2.77 1 2.78 10 2.78 11 2.78
18 0.748 0.499 0.079- 36 2.76 41 2.76 44 2.77 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77
20 2.77 5 2.78 1 2.78 7 2.78
19 0.498 0.749 0.079- 45 2.76 38 2.76 41 2.77 25 2.77 21 2.77 17 2.77 18 2.77 26 2.77
23 2.77 3 2.78 1 2.78 2 2.78
20 0.998 0.498 0.079- 36 2.76 27 2.77 22 2.77 24 2.77 28 2.77 17 2.77 18 2.77 34 2.77
16 2.78 35 2.78 10 2.78 5 2.78
21 0.498 0.999 0.079- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 2 2.78 15 2.78 11 2.78
22 0.248 0.249 0.079- 39 2.77 33 2.77 20 2.77 24 2.77 27 2.77 31 2.77 23 2.77 21 2.77
35 2.78 16 2.78 8 2.78 15 2.78
23 0.248 0.999 0.079- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 32 2.77
22 2.77 2 2.78 8 2.78 4 2.78
24 0.998 0.249 0.079- 44 2.76 46 2.76 22 2.77 20 2.77 18 2.77 23 2.77 29 2.77 32 2.77
8 2.78 5 2.78 6 2.78 35 2.79
25 0.498 0.499 0.079- 42 2.76 41 2.76 43 2.76 26 2.77 19 2.77 18 2.77 31 2.77 27 2.77
29 2.77 14 2.78 3 2.78 7 2.78
26 0.248 0.749 0.079- 47 2.76 45 2.76 43 2.77 25 2.77 19 2.77 32 2.77 28 2.77 23 2.77
27 2.77 12 2.78 3 2.78 4 2.78
27 0.248 0.498 0.079- 43 2.77 20 2.77 22 2.77 28 2.77 31 2.77 34 2.77 25 2.77 26 2.77
33 2.77 16 2.78 12 2.78 14 2.78
28 0.998 0.748 0.079- 40 2.76 47 2.76 27 2.77 20 2.77 26 2.77 17 2.77 32 2.77 30 2.77
12 2.78 10 2.78 9 2.78 34 2.78
29 0.748 0.248 0.079- 42 2.75 44 2.76 48 2.77 32 2.77 30 2.77 18 2.77 25 2.77 24 2.77
31 2.77 6 2.78 13 2.78 7 2.78
30 0.748 0.999 0.079- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77
28 2.77 9 2.78 13 2.78 11 2.78
31 0.498 0.249 0.079- 42 2.76 37 2.76 22 2.77 27 2.77 21 2.77 25 2.77 30 2.77 29 2.77
33 2.78 15 2.78 14 2.78 13 2.78
32 0.998 0.999 0.079- 46 2.76 47 2.76 48 2.77 29 2.77 30 2.77 26 2.77 23 2.77 28 2.77
24 2.77 9 2.78 4 2.78 6 2.78
33 0.331 0.332 0.157- 35 2.75 34 2.76 22 2.77 39 2.77 27 2.77 31 2.78 43 2.78 37 2.78
42 2.78 49 2.78 50 2.80 51 2.82
34 0.082 0.581 0.157- 35 2.76 33 2.76 43 2.77 27 2.77 20 2.77 47 2.77 36 2.77 40 2.78
28 2.78 55 2.79 53 2.79 51 2.83
35 0.082 0.332 0.157- 33 2.75 34 2.76 36 2.77 39 2.77 22 2.78 44 2.78 20 2.78 46 2.78
24 2.79 58 2.79 57 2.80 51 2.81
36 0.831 0.581 0.156- 20 2.76 18 2.76 17 2.77 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77
40 2.77 55 2.79 58 2.80 64 2.81
37 0.582 0.081 0.156- 30 2.76 21 2.76 31 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.582 0.831 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.77
41 2.77 61 2.80 56 2.80 64 2.81
39 0.332 0.081 0.156- 21 2.76 23 2.76 22 2.77 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77
37 2.78 50 2.80 57 2.80 61 2.81
40 0.832 0.831 0.156- 28 2.76 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 54 2.81 56 2.81
41 0.582 0.581 0.156- 18 2.76 25 2.76 19 2.77 43 2.77 42 2.77 36 2.77 44 2.77 45 2.77
38 2.77 64 2.80 62 2.81 60 2.81
42 0.582 0.331 0.156- 29 2.75 31 2.76 25 2.76 48 2.77 37 2.77 44 2.77 41 2.77 49 2.78
43 2.78 33 2.78 60 2.82 52 2.82
43 0.331 0.582 0.156- 25 2.76 27 2.77 26 2.77 45 2.77 41 2.77 34 2.77 47 2.77 33 2.78
42 2.78 49 2.79 53 2.80 62 2.81
44 0.832 0.331 0.156- 24 2.76 29 2.76 46 2.77 18 2.77 48 2.77 42 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.331 0.831 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 46 2.77 41 2.77
38 2.77 63 2.80 61 2.80 62 2.82
46 0.081 0.081 0.156- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.81 63 2.81
47 0.081 0.831 0.156- 28 2.76 26 2.76 32 2.76 40 2.77 48 2.77 46 2.77 43 2.77 45 2.77
34 2.77 53 2.80 54 2.80 63 2.81
48 0.832 0.081 0.156- 32 2.77 30 2.77 42 2.77 46 2.77 37 2.77 47 2.77 44 2.77 29 2.77
40 2.77 59 2.80 54 2.80 52 2.80
49 0.418 0.413 0.235- 66 2.70 60 2.75 52 2.76 62 2.77 42 2.78 33 2.78 43 2.79 50 2.79
51 2.80 53 2.80
50 0.417 0.162 0.235- 56 2.75 61 2.76 52 2.77 57 2.79 51 2.79 37 2.79 49 2.79 39 2.80
33 2.80
51 0.165 0.413 0.237- 57 2.78 58 2.79 50 2.79 55 2.79 49 2.80 53 2.80 35 2.81 33 2.82
34 2.83
52 0.666 0.163 0.236- 49 2.76 54 2.76 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.165 0.666 0.235- 63 2.75 54 2.76 62 2.77 34 2.79 55 2.80 43 2.80 47 2.80 49 2.80
51 2.80
54 0.915 0.914 0.236- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 47 2.80
40 2.81
55 0.913 0.665 0.235- 56 2.75 64 2.76 54 2.77 58 2.78 36 2.79 34 2.79 51 2.79 53 2.80
40 2.80
56 0.665 0.914 0.236- 55 2.75 50 2.75 54 2.77 52 2.77 61 2.77 64 2.77 38 2.80 40 2.81
37 2.81
57 0.166 0.162 0.235- 63 2.75 59 2.76 61 2.77 51 2.78 50 2.79 58 2.79 46 2.79 39 2.80
35 2.80
58 0.914 0.414 0.235- 60 2.75 64 2.76 59 2.76 55 2.78 51 2.79 35 2.79 57 2.79 44 2.79
36 2.80
59 0.915 0.164 0.236- 58 2.76 57 2.76 54 2.77 52 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.666 0.414 0.236- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 44 2.81 41 2.81
42 2.82
61 0.416 0.913 0.236- 62 2.76 50 2.76 64 2.76 57 2.77 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.416 0.664 0.236- 64 2.76 61 2.76 66 2.77 53 2.77 49 2.77 60 2.77 63 2.77 41 2.81
43 2.81 45 2.82
63 0.165 0.914 0.236- 57 2.75 53 2.75 61 2.77 59 2.77 62 2.77 54 2.78 45 2.80 47 2.81
46 2.81
64 0.665 0.664 0.236- 55 2.76 62 2.76 61 2.76 58 2.76 60 2.77 56 2.77 41 2.80 36 2.81
38 2.81
65 0.504 0.357 0.327- 69 1.12 66 1.71 67 2.42
66 0.412 0.532 0.316- 69 1.01 65 1.71 67 2.29 49 2.70 62 2.77
67 0.254 0.457 0.324- 70 0.99 68 1.54 66 2.29 65 2.42
68 0.097 0.561 0.322- 70 1.00 67 1.54
69 0.411 0.459 0.337- 66 1.01 65 1.12
70 0.166 0.462 0.314- 67 0.99 68 1.00
71 0.565 0.441 0.393-
72 0.286 0.580 0.413-
73 0.430 0.447 0.400-
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 : 3092.6662
direct lattice vectors reciprocal lattice vectors
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
position of ions in fractional coordinates (direct lattice)
0.664485370 0.665228200 0.000499600
0.414502850 0.915198520 0.000492710
0.414510570 0.665217590 0.000503200
0.164498910 0.915232570 0.000473730
0.914493660 0.415187870 0.000500030
0.914485150 0.165199030 0.000474110
0.664506670 0.415204110 0.000478850
0.164482770 0.165202920 0.000497520
0.914474900 0.915255990 0.000489420
0.914475490 0.665244530 0.000500050
0.664497440 0.915213550 0.000482890
0.164490200 0.665232090 0.000504150
0.664544750 0.165182210 0.000481760
0.414529400 0.415203220 0.000503650
0.414527430 0.165191770 0.000502140
0.164502120 0.415208170 0.000487370
0.747852720 0.748477350 0.078717710
0.747857250 0.498545990 0.078705410
0.497854470 0.748509260 0.078745470
0.997981440 0.498475250 0.078790700
0.497814330 0.998509440 0.078711390
0.247766510 0.248650880 0.078775700
0.247877770 0.998534160 0.078700520
0.997957150 0.248639120 0.078775210
0.497803040 0.498574430 0.078713340
0.247853940 0.748523770 0.078715830
0.247769780 0.498486150 0.078783710
0.997924700 0.748369680 0.078733930
0.747903050 0.248482060 0.078705460
0.747849190 0.998548020 0.078714120
0.497684470 0.248593750 0.078738840
0.997848030 0.998527780 0.078702940
0.330746930 0.331550640 0.156754260
0.081912720 0.580861220 0.156889750
0.082205640 0.331858940 0.157090100
0.831443710 0.581242440 0.156316220
0.581815600 0.081433530 0.156183570
0.581718730 0.831240020 0.156290960
0.331652990 0.080982620 0.156275160
0.831695200 0.831400890 0.156141000
0.581653210 0.580995710 0.156375640
0.582048870 0.330910700 0.156045220
0.331492470 0.581601010 0.156377930
0.831854860 0.331034390 0.156184920
0.331456950 0.831253140 0.156316750
0.081258870 0.081458390 0.156135860
0.081230570 0.831456250 0.156192340
0.831598110 0.081350040 0.156421870
0.417758020 0.413265760 0.234677890
0.416978960 0.161747570 0.235282680
0.165280540 0.413194850 0.237094180
0.665848580 0.163488080 0.235897990
0.165149180 0.665921910 0.235361630
0.914889190 0.914376150 0.235554550
0.913298690 0.665302000 0.235284460
0.665432140 0.913746200 0.235555070
0.165597440 0.161986140 0.235351760
0.913702740 0.413936500 0.235451560
0.915347510 0.163768610 0.235644960
0.665894450 0.413751830 0.235794140
0.415707390 0.913253460 0.235591720
0.416000760 0.664064770 0.236008750
0.165499230 0.913968760 0.235515210
0.665041520 0.663960280 0.235679290
0.504207020 0.356882970 0.326986160
0.412253870 0.531506700 0.316353790
0.253844500 0.457421560 0.323814590
0.096528050 0.560834720 0.321942210
0.411141620 0.459038910 0.337014040
0.165779770 0.462389730 0.313865890
0.564819480 0.440575410 0.393414190
0.286440830 0.580169050 0.412802380
0.430331720 0.447288110 0.400249280
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)
0.030065514 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716665 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716665 0.034716665 0.034420552
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
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 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)
0.66448537 0.66522820 0.00049960
0.41450285 0.91519852 0.00049271
0.41451057 0.66521759 0.00050320
0.16449891 0.91523257 0.00047373
0.91449366 0.41518787 0.00050003
0.91448515 0.16519903 0.00047411
0.66450667 0.41520411 0.00047885
0.16448277 0.16520292 0.00049752
0.91447490 0.91525599 0.00048942
0.91447549 0.66524453 0.00050005
0.66449744 0.91521355 0.00048289
0.16449020 0.66523209 0.00050415
0.66454475 0.16518221 0.00048176
0.41452940 0.41520322 0.00050365
0.41452743 0.16519177 0.00050214
0.16450212 0.41520817 0.00048737
0.74785272 0.74847735 0.07871771
0.74785725 0.49854599 0.07870541
0.49785447 0.74850926 0.07874547
0.99798144 0.49847525 0.07879070
0.49781433 0.99850944 0.07871139
0.24776651 0.24865088 0.07877570
0.24787777 0.99853416 0.07870052
0.99795715 0.24863912 0.07877521
0.49780304 0.49857443 0.07871334
0.24785394 0.74852377 0.07871583
0.24776978 0.49848615 0.07878371
0.99792470 0.74836968 0.07873393
0.74790305 0.24848206 0.07870546
0.74784919 0.99854802 0.07871412
0.49768447 0.24859375 0.07873884
0.99784803 0.99852778 0.07870294
0.33074693 0.33155064 0.15675426
0.08191272 0.58086122 0.15688975
0.08220564 0.33185894 0.15709010
0.83144371 0.58124244 0.15631622
0.58181560 0.08143353 0.15618357
0.58171873 0.83124002 0.15629096
0.33165299 0.08098262 0.15627516
0.83169520 0.83140089 0.15614100
0.58165321 0.58099571 0.15637564
0.58204887 0.33091070 0.15604522
0.33149247 0.58160101 0.15637793
0.83185486 0.33103439 0.15618492
0.33145695 0.83125314 0.15631675
0.08125887 0.08145839 0.15613586
0.08123057 0.83145625 0.15619234
0.83159811 0.08135004 0.15642187
0.41775802 0.41326576 0.23467789
0.41697896 0.16174757 0.23528268
0.16528054 0.41319485 0.23709418
0.66584858 0.16348808 0.23589799
0.16514918 0.66592191 0.23536163
0.91488919 0.91437615 0.23555455
0.91329869 0.66530200 0.23528446
0.66543214 0.91374620 0.23555507
0.16559744 0.16198614 0.23535176
0.91370274 0.41393650 0.23545156
0.91534751 0.16376861 0.23564496
0.66589445 0.41375183 0.23579414
0.41570739 0.91325346 0.23559172
0.41600076 0.66406477 0.23600875
0.16549923 0.91396876 0.23551521
0.66504152 0.66396028 0.23567929
0.50420702 0.35688297 0.32698616
0.41225387 0.53150670 0.31635379
0.25384450 0.45742156 0.32381459
0.09652805 0.56083472 0.32194221
0.41114162 0.45903891 0.33701404
0.16577977 0.46238973 0.31386589
0.56481948 0.44057541 0.39341419
0.28644083 0.58016905 0.41280238
0.43033172 0.44728811 0.40024928
position of ions in cartesian coordinates (Angst):
11.05474168 6.38721304 0.01451458
9.66890846 8.78731227 0.01431441
8.28323734 6.38711117 0.01461917
6.89732862 8.78763920 0.01376300
12.44047250 3.98644161 0.01452708
11.05457759 1.58616457 0.01377404
9.66898186 3.98659754 0.01391175
2.73939804 1.58620192 0.01445416
15.21236698 8.78786407 0.01421883
13.82644757 6.38736984 0.01452766
12.44065671 8.78745658 0.01402912
5.51136697 6.38725039 0.01464677
8.28342022 1.58600307 0.01399629
6.89750402 3.98658900 0.01463225
5.51155628 1.58609486 0.01458838
4.12550410 3.98663652 0.01415927
12.44051459 7.18653282 2.28693924
11.05508289 4.78680767 2.28658190
9.66898598 7.18683921 2.28774574
13.82779254 4.78612846 2.28905978
11.05440437 9.58722513 2.28675563
4.12534608 2.38743057 2.28862399
8.28351985 9.58746248 2.28643983
12.44256922 2.38731766 2.28860976
8.28291462 4.78708074 2.28681228
6.89733563 7.18697852 2.28688462
5.51033158 4.78623311 2.28885670
15.21244068 7.18549902 2.28741047
9.66937386 2.38580964 2.28658335
13.82672964 9.58759556 2.28683494
6.89584472 2.38688204 2.28755312
16.59832949 9.58740123 2.28651014
5.50489231 3.18339567 4.55408915
4.12813306 5.57716038 4.55802546
2.75104902 3.18635582 4.56384611
12.44022120 5.58082068 4.54136303
6.90195384 0.78188704 4.53750922
11.05739442 7.98118164 4.54062916
4.12592650 0.77755761 4.54017014
13.82975023 7.98272624 4.53627246
9.66945126 5.57845169 4.54308932
8.28750423 3.17725126 4.53348982
6.89929969 5.58426350 4.54315585
11.05776384 3.17843888 4.53754845
8.28283991 7.98130761 4.54137842
1.35246942 0.78212573 4.53612313
5.50973108 7.98325778 4.53776401
9.67080464 0.78108540 4.54443241
6.92255919 3.96798640 6.81795845
5.51964340 1.55302525 6.83552906
4.12297363 3.96730556 6.88815750
8.28848433 1.56973682 6.85340530
5.52249700 6.39387372 6.83782274
15.21208283 8.77941625 6.84342754
13.81371909 6.38792164 6.83558077
12.44288545 8.77336777 6.84344264
2.73392422 1.55531588 6.83753600
12.42476675 3.97442654 6.84043543
11.05620903 1.57243034 6.84605416
9.67631740 3.97265342 6.85038820
9.67148073 8.76863670 6.84450741
8.29336833 6.37604233 6.85662314
6.90141320 8.77550468 6.84228461
11.05387900 6.37503906 6.84705153
7.56845542 3.42662497 9.49973622
7.51699794 5.10328114 9.19084024
5.35004191 4.39194994 9.40759447
4.17915586 5.38487520 9.35319732
7.10294499 4.40747899 9.79107031
4.40121788 4.43965201 9.11856075
8.70440451 4.23020101 11.42963063
6.39187868 5.57051448 11.99290429
7.25056373 4.29465325 11.62820648
--------------------------------------------------------------------------------------------------------
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 4712 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4221583E+04 (-0.2538229E+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 269,
dipolmoment 0.000000 0.000000 -0.000138 electrons x Angstroem
Tr[quadrupol] -14405.031002
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010661 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64156421
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -402224.50284031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.98258554
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00000613
eigenvalues EBANDS = 2471.31990724
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4221.58349912 eV
energy without entropy = 4221.58350525 energy(sigma->0) = 4221.58350116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4324131E+04 (-0.3926185E+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 269,
dipolmoment 0.000000 0.000000 -0.000138 electrons x Angstroem
Tr[quadrupol] -14405.031002
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010661 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64156421
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -402224.50284031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.98258554
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00126744
eigenvalues EBANDS = -1852.80982800
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.54749743 eV
energy without entropy = -102.54622999 energy(sigma->0) = -102.54707495
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10280
total energy-change (2. order) :-0.3226024E+03 (-0.3017271E+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 269,
dipolmoment 0.000000 0.000000 -0.000138 electrons x Angstroem
Tr[quadrupol] -14405.031002
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010661 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64156421
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -402224.50284031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.98258554
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01247409
eigenvalues EBANDS = -2175.42592750
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.14985539 eV
energy without entropy = -425.16232948 energy(sigma->0) = -425.15401342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.8587797E+01 (-0.8472660E+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 269,
dipolmoment 0.000000 0.000000 -0.000138 electrons x Angstroem
Tr[quadrupol] -14405.031002
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010661 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64156421
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -402224.50284031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.98258554
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01548054
eigenvalues EBANDS = -2184.01673064
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.73765209 eV
energy without entropy = -433.75313263 energy(sigma->0) = -433.74281227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.2874317E+00 (-0.2865759E+00)
number of electron 674.0000010 magnetization 69.7960708
augmentation part 188.6858047 magnetization 54.5680061
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.000138 electrons x Angstroem
Tr[quadrupol] -14405.031002
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010661 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99359E+01 rms(broyden)= 0.99356E+01
rms(prec ) = 0.10003E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64156421
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -402224.50284031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.98258554
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01555363
eigenvalues EBANDS = -2184.30423547
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.02508383 eV
energy without entropy = -434.04063745 energy(sigma->0) = -434.03026837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9687
total energy-change (2. order) : 0.5589134E+02 (-0.1094872E+02)
number of electron 674.0000010 magnetization 66.6807400
augmentation part 198.7339585 magnetization 48.2879320
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.276188 electrons x Angstroem
Tr[quadrupol] -14395.279770
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002232 eV
added-field ion interaction 13.977640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68123E+01 rms(broyden)= 0.68119E+01
rms(prec ) = 0.70874E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0018
1.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.62763351
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401473.77103767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.09549363
PAW double counting = 52052.05114158 -50343.43186414
entropy T*S EENTRO = 0.00625451
eigenvalues EBANDS = -2811.00173009
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.13374381 eV
energy without entropy = -378.13999832 energy(sigma->0) = -378.13582864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10458
total energy-change (2. order) :-0.2281786E+03 (-0.2300326E+02)
number of electron 674.0000010 magnetization 64.7675819
augmentation part 188.2795932 magnetization 46.5889844
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -4.247748 electrons x Angstroem
Tr[quadrupol] -14410.685846
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.527862 eV
added-field ion interaction -164.280273 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12326E+02 rms(broyden)= 0.12325E+02
rms(prec ) = 0.15177E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7303
1.2343 0.2262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1188.84408982
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -402289.79886246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.29836136
PAW double counting = 56717.00500598 -55050.24254240
entropy T*S EENTRO = -0.00072065
eigenvalues EBANDS = -1987.70800709
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -606.31231058 eV
energy without entropy = -606.31158992 energy(sigma->0) = -606.31207036
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10258
total energy-change (2. order) : 0.1043355E+03 (-0.9574562E+01)
number of electron 674.0000011 magnetization 62.5724476
augmentation part 197.6559263 magnetization 49.0623227
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 3.119369 electrons x Angstroem
Tr[quadrupol] -14415.417370
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.284667 eV
added-field ion interaction 139.254650 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87654E+01 rms(broyden)= 0.87650E+01
rms(prec ) = 0.10565E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7160
1.5665 0.4088 0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1492.62220841
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401913.76837623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.83713882
PAW double counting = 59186.40438976 -57547.44595344
entropy T*S EENTRO = -0.00387336
eigenvalues EBANDS = -2536.91266313
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -501.97676430 eV
energy without entropy = -501.97289094 energy(sigma->0) = -501.97547318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10275
total energy-change (2. order) : 0.1019961E+03 (-0.6332007E+01)
number of electron 674.0000010 magnetization 60.3684266
augmentation part 201.7531540 magnetization 47.9681770
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.314522 electrons x Angstroem
Tr[quadrupol] -14393.422289
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002894 eV
added-field ion interaction -10.287199 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48389E+01 rms(broyden)= 0.48384E+01
rms(prec ) = 0.62601E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7433
1.8480 0.6317 0.3588 0.1349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.36213188
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401393.07002998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.37270997
PAW double counting = 61246.72403955 -59629.99457832
entropy T*S EENTRO = 0.01458764
eigenvalues EBANDS = -2786.67987232
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.98064672 eV
energy without entropy = -399.99523436 energy(sigma->0) = -399.98550926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10117
total energy-change (2. order) : 0.8906044E+01 (-0.2423462E+01)
number of electron 674.0000011 magnetization 58.7054859
augmentation part 201.1642278 magnetization 42.9904783
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.943448 electrons x Angstroem
Tr[quadrupol] -14406.466247
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026040 eV
added-field ion interaction 30.857768 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43583E+01 rms(broyden)= 0.43580E+01
rms(prec ) = 0.56678E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7299
2.1057 0.7196 0.3471 0.3471 0.1300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.48395381
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401700.92692622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.62660822
PAW double counting = 61544.33232697 -59924.74022954
entropy T*S EENTRO = -0.01032594
eigenvalues EBANDS = -2516.13037512
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.07460295 eV
energy without entropy = -391.06427700 energy(sigma->0) = -391.07116097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10003
total energy-change (2. order) : 0.1478370E+02 (-0.1331524E+01)
number of electron 674.0000011 magnetization 57.0930245
augmentation part 201.1832991 magnetization 40.3765339
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.309175 electrons x Angstroem
Tr[quadrupol] -14400.555441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002796 eV
added-field ion interaction -9.189870 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24456E+01 rms(broyden)= 0.24453E+01
rms(prec ) = 0.30355E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6995
2.0735 0.7290 0.7290 0.1275 0.2690 0.2690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.45955862
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401638.30249398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.79947003
PAW double counting = 62165.29470033 -60550.64104837
entropy T*S EENTRO = 0.02030908
eigenvalues EBANDS = -2519.21176009
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.29089952 eV
energy without entropy = -376.31120860 energy(sigma->0) = -376.29766921
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9761
total energy-change (2. order) : 0.1313413E+01 (-0.2919883E+00)
number of electron 674.0000011 magnetization 56.2773087
augmentation part 200.5620756 magnetization 40.2229785
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.377065 electrons x Angstroem
Tr[quadrupol] -14404.379578
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004159 eV
added-field ion interaction 11.207817 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15606E+01 rms(broyden)= 0.15605E+01
rms(prec ) = 0.17287E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6683
1.8941 0.8513 0.8513 0.3379 0.3379 0.2781 0.1273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.85588308
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401744.47781429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.89285562
PAW double counting = 62011.60813552 -60393.00096115
entropy T*S EENTRO = -0.00146836
eigenvalues EBANDS = -2435.14448227
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.97748699 eV
energy without entropy = -374.97601863 energy(sigma->0) = -374.97699754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10241
total energy-change (2. order) : 0.1106785E+00 (-0.1544706E+00)
number of electron 674.0000011 magnetization 55.1264946
augmentation part 200.5773077 magnetization 38.7528116
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.291634 electrons x Angstroem
Tr[quadrupol] -14403.411250
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002488 eV
added-field ion interaction 6.928224 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12002E+01 rms(broyden)= 0.12002E+01
rms(prec ) = 0.12674E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6521
1.9493 0.8688 0.8688 0.5356 0.3106 0.3106 0.1274 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.57796127
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401720.03044868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.04769850
PAW double counting = 61728.71332088 -60107.01332369
entropy T*S EENTRO = -0.00818866
eigenvalues EBANDS = -2458.44419295
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.86680847 eV
energy without entropy = -374.85861981 energy(sigma->0) = -374.86407892
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10298
total energy-change (2. order) :-0.2584072E+01 (-0.6867890E-01)
number of electron 674.0000011 magnetization 52.7844968
augmentation part 200.6675151 magnetization 36.7614306
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.375755 electrons x Angstroem
Tr[quadrupol] -14402.457389
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004131 eV
added-field ion interaction 10.047767 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10501E+01 rms(broyden)= 0.10501E+01
rms(prec ) = 0.11085E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7018
2.1437 1.0447 1.0447 0.7335 0.1274 0.3396 0.3396 0.3012 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.69586159
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401695.21199200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.78378758
PAW double counting = 61777.16701157 -60155.93654578
entropy T*S EENTRO = -0.00542813
eigenvalues EBANDS = -2486.23394052
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.45088082 eV
energy without entropy = -377.44545269 energy(sigma->0) = -377.44907144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10340
total energy-change (2. order) :-0.3112912E+01 (-0.5784612E-01)
number of electron 674.0000011 magnetization 48.9253681
augmentation part 200.8149653 magnetization 33.2598262
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.581296 electrons x Angstroem
Tr[quadrupol] -14401.448901
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009885 eV
added-field ion interaction 17.278319 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88772E+00 rms(broyden)= 0.88769E+00
rms(prec ) = 0.92160E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7432
2.2820 1.2257 1.2257 0.8506 0.5493 0.1274 0.3140 0.3140 0.3246 0.2184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.92065919
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401671.60315220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.28002249
PAW double counting = 62055.00917721 -60436.47140917
entropy T*S EENTRO = -0.01114091
eigenvalues EBANDS = -2514.97831450
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.56379303 eV
energy without entropy = -380.55265211 energy(sigma->0) = -380.56007939
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11599
total energy-change (2. order) :-0.6246331E+01 (-0.1388213E+00)
number of electron 674.0000011 magnetization 48.0311311
augmentation part 201.0334189 magnetization 32.8294202
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.638767 electrons x Angstroem
Tr[quadrupol] -14400.527674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011937 eV
added-field ion interaction 20.892439 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12705E+01 rms(broyden)= 0.12693E+01
rms(prec ) = 0.13600E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6923
2.2352 1.1935 1.1935 0.9643 0.4573 0.4573 0.2932 0.2932 0.1274 0.2182
0.1819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.53272734
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401666.45168697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.54560347
PAW double counting = 62098.44972558 -60479.77556975
entropy T*S EENTRO = -0.00040421
eigenvalues EBANDS = -2526.40088442
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.81012409 eV
energy without entropy = -386.80971988 energy(sigma->0) = -386.80998935
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10319
total energy-change (2. order) : 0.6074353E+00 (-0.3746639E-01)
number of electron 674.0000011 magnetization 45.0127521
augmentation part 200.5244454 magnetization 30.0367458
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.505184 electrons x Angstroem
Tr[quadrupol] -14401.564007
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007466 eV
added-field ion interaction 18.030550 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85114E+00 rms(broyden)= 0.85002E+00
rms(prec ) = 0.98181E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7017
1.8832 1.8832 0.9852 0.9852 0.7180 0.5098 0.3185 0.3185 0.1274 0.2411
0.2411 0.2087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.67530869
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401700.71582643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.41731360
PAW double counting = 62016.07927214 -60396.40791183
entropy T*S EENTRO = -0.00189642
eigenvalues EBANDS = -2490.53931338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.20268877 eV
energy without entropy = -386.20079235 energy(sigma->0) = -386.20205663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11944
total energy-change (2. order) :-0.4927727E+01 (-0.1273236E+00)
number of electron 674.0000011 magnetization 41.6678691
augmentation part 200.2503715 magnetization 27.6211128
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.624949 electrons x Angstroem
Tr[quadrupol] -14402.029723
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011426 eV
added-field ion interaction 18.575857 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62563E+00 rms(broyden)= 0.62558E+00
rms(prec ) = 0.66641E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7613
2.2431 2.2431 0.9843 0.9843 0.7567 0.7567 0.4484 0.1274 0.3043 0.3043
0.2650 0.2650 0.2142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.21665689
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401727.19819670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.28774531
PAW double counting = 61870.34077235 -60248.89573309
entropy T*S EENTRO = -0.01124905
eigenvalues EBANDS = -2468.16077645
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.13041587 eV
energy without entropy = -391.11916682 energy(sigma->0) = -391.12666618
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12255
total energy-change (2. order) :-0.4463612E+01 (-0.1279012E+00)
number of electron 674.0000011 magnetization 38.9324152
augmentation part 200.1462483 magnetization 26.1217139
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.631103 electrons x Angstroem
Tr[quadrupol] -14402.986949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011652 eV
added-field ion interaction 30.056630 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61566E+00 rms(broyden)= 0.61564E+00
rms(prec ) = 0.63923E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7657
2.4141 2.4141 1.0399 1.0399 0.7719 0.7719 0.4936 0.1274 0.3053 0.3053
0.2898 0.2662 0.2662 0.2141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.69720318
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401739.91383270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.38417105
PAW double counting = 61716.80853363 -60094.15334457
entropy T*S EENTRO = -0.01748004
eigenvalues EBANDS = -2469.68964309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.59402766 eV
energy without entropy = -395.57654762 energy(sigma->0) = -395.58820098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11761
total energy-change (2. order) :-0.2957893E+01 (-0.7770531E-01)
number of electron 674.0000011 magnetization 34.3584217
augmentation part 200.0751539 magnetization 22.6570812
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.609984 electrons x Angstroem
Tr[quadrupol] -14403.571337
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010885 eV
added-field ion interaction 30.870792 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54092E+00 rms(broyden)= 0.54091E+00
rms(prec ) = 0.55255E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8194
2.7653 2.7653 1.1580 1.1580 0.8152 0.8152 0.6992 0.4025 0.1274 0.3090
0.3090 0.2665 0.2665 0.2115 0.2229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.51213224
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401750.07487560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.27988015
PAW double counting = 61629.43436272 -60006.25409973
entropy T*S EENTRO = -0.01860368
eigenvalues EBANDS = -2461.72108155
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.55192057 eV
energy without entropy = -398.53331689 energy(sigma->0) = -398.54571934
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12743
total energy-change (2. order) :-0.4519248E+01 (-0.1638370E+00)
number of electron 674.0000011 magnetization 28.3617025
augmentation part 199.9809965 magnetization 18.4391440
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.585756 electrons x Angstroem
Tr[quadrupol] -14403.973827
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010038 eV
added-field ion interaction 24.401618 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58938E+00 rms(broyden)= 0.58936E+00
rms(prec ) = 0.63716E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8672
3.7730 2.6669 1.2910 1.2910 0.8507 0.8507 0.7237 0.1274 0.3847 0.3847
0.3037 0.3037 0.2544 0.2544 0.2120 0.2033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.04380559
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401759.66875121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.02242461
PAW double counting = 61539.49735064 -59915.99714981
entropy T*S EENTRO = -0.01230649
eigenvalues EBANDS = -2447.24690718
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.07116897 eV
energy without entropy = -403.05886248 energy(sigma->0) = -403.06706681
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13209
total energy-change (2. order) :-0.3787361E+01 (-0.1977975E+00)
number of electron 674.0000011 magnetization 23.8659769
augmentation part 199.8630010 magnetization 16.2683108
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.532204 electrons x Angstroem
Tr[quadrupol] -14404.527481
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008286 eV
added-field ion interaction 20.582831 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60037E+00 rms(broyden)= 0.60036E+00
rms(prec ) = 0.68308E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9032
4.6662 2.5787 1.3881 1.3881 0.8678 0.8678 0.7119 0.4789 0.4789 0.1274
0.3064 0.3064 0.2689 0.2689 0.2416 0.2155 0.1925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.22677020
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401762.49907963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.28984342
PAW double counting = 61450.94662461 -59827.34661739
entropy T*S EENTRO = -0.02691615
eigenvalues EBANDS = -2441.73952038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.85853046 eV
energy without entropy = -406.83161430 energy(sigma->0) = -406.84955840
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12104
total energy-change (2. order) :-0.2144159E+01 (-0.9278791E-01)
number of electron 674.0000011 magnetization 23.1822574
augmentation part 199.8151990 magnetization 17.8244767
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.483942 electrons x Angstroem
Tr[quadrupol] -14404.683519
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006852 eV
added-field ion interaction 17.272389 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61702E+00 rms(broyden)= 0.61701E+00
rms(prec ) = 0.68982E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8596
4.6278 2.5035 1.3529 1.3529 0.8742 0.8742 0.7321 0.2690 0.4771 0.4771
0.1274 0.3065 0.3065 0.2679 0.2679 0.2480 0.2145 0.1926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.91776296
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401755.24192534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.54942955
PAW double counting = 61408.93894012 -59785.65848743
entropy T*S EENTRO = -0.02797513
eigenvalues EBANDS = -2445.77079887
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.00268926 eV
energy without entropy = -408.97471413 energy(sigma->0) = -408.99336422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10631
total energy-change (2. order) :-0.7704682E+00 (-0.4367083E-02)
number of electron 674.0000011 magnetization 24.8301735
augmentation part 199.8106123 magnetization 19.8400430
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.475279 electrons x Angstroem
Tr[quadrupol] -14404.685375
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006608 eV
added-field ion interaction 16.963205 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60991E+00 rms(broyden)= 0.60991E+00
rms(prec ) = 0.67890E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8765
4.6967 2.3624 1.1765 1.3378 1.3378 0.9050 0.9050 0.7359 0.5762 0.4493
0.1274 0.3085 0.3085 0.2760 0.2760 0.2525 0.2241 0.2119 0.1867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.60882187
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401753.40917786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.79595749
PAW double counting = 61400.78423536 -59777.55372558
entropy T*S EENTRO = -0.02595284
eigenvalues EBANDS = -2447.26368081
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.77315750 eV
energy without entropy = -409.74720466 energy(sigma->0) = -409.76450655
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10532
total energy-change (2. order) : 0.2510475E+00 (-0.5926778E-02)
number of electron 674.0000011 magnetization 27.6370816
augmentation part 199.8340785 magnetization 21.6152600
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.487032 electrons x Angstroem
Tr[quadrupol] -14404.513719
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006939 eV
added-field ion interaction 15.929571 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59462E+00 rms(broyden)= 0.59462E+00
rms(prec ) = 0.66114E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9159
4.9962 2.2101 2.2380 1.3509 1.3509 0.9253 0.9253 0.7410 0.6302 0.4612
0.1274 0.3061 0.3061 0.3153 0.3153 0.2495 0.2495 0.2153 0.2153 0.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.57485671
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401756.36732029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.02962158
PAW double counting = 61440.43081242 -59817.28511401
entropy T*S EENTRO = -0.03052192
eigenvalues EBANDS = -2443.16480935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.52210999 eV
energy without entropy = -409.49158807 energy(sigma->0) = -409.51193602
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11682
total energy-change (2. order) : 0.5111828E+00 (-0.1341400E-01)
number of electron 674.0000011 magnetization 30.5944424
augmentation part 199.8756579 magnetization 22.8104254
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.496989 electrons x Angstroem
Tr[quadrupol] -14404.280295
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007226 eV
added-field ion interaction 16.255237 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54075E+00 rms(broyden)= 0.54074E+00
rms(prec ) = 0.59515E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0256
5.9564 3.7273 2.1210 1.4256 1.4256 0.9491 0.9491 0.8240 0.6573 0.6573
0.4261 0.1274 0.3069 0.3069 0.3280 0.2647 0.2647 0.2433 0.2140 0.1908
0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.90023622
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401756.36414856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.61208503
PAW double counting = 61518.62024313 -59895.80174842
entropy T*S EENTRO = -0.02235004
eigenvalues EBANDS = -2443.24560946
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.01092724 eV
energy without entropy = -408.98857719 energy(sigma->0) = -409.00347722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12357
total energy-change (2. order) :-0.2421678E+00 (-0.1613752E-01)
number of electron 674.0000011 magnetization 35.3961809
augmentation part 199.9397682 magnetization 26.2594710
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.500492 electrons x Angstroem
Tr[quadrupol] -14403.844641
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007328 eV
added-field ion interaction 14.876520 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56149E+00 rms(broyden)= 0.56148E+00
rms(prec ) = 0.61633E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0841
5.8202 5.6785 2.0922 1.4934 1.4934 0.9668 0.9668 0.7376 0.7376 0.6765
0.4418 0.1274 0.3698 0.3066 0.3066 0.2769 0.2769 0.2516 0.2516 0.2138
0.1905 0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.52141688
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401745.20944528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.67951596
PAW double counting = 61576.96410367 -59954.63134297
entropy T*S EENTRO = -0.01275463
eigenvalues EBANDS = -2452.85495357
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.25309508 eV
energy without entropy = -409.24034045 energy(sigma->0) = -409.24884354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11599
total energy-change (2. order) : 0.3200554E+00 (-0.1338252E-01)
number of electron 674.0000011 magnetization 27.1258537
augmentation part 199.9475857 magnetization 16.9128596
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.495914 electrons x Angstroem
Tr[quadrupol] -14403.627316
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007195 eV
added-field ion interaction 14.740458 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72429E+00 rms(broyden)= 0.72428E+00
rms(prec ) = 0.77273E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0009
7.0852 3.0006 2.0469 1.4872 1.4872 0.9623 0.9623 0.5451 0.8079 0.7131
0.7131 0.4522 0.1274 0.3626 0.3069 0.3069 0.2941 0.2687 0.2687 0.2462
0.2139 0.1906 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.38548900
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401742.94557901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.24740153
PAW double counting = 61644.82082505 -60022.80153066
entropy T*S EENTRO = -0.00230019
eigenvalues EBANDS = -2454.92771028
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.93303970 eV
energy without entropy = -408.93073950 energy(sigma->0) = -408.93227297
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13234
total energy-change (2. order) :-0.1038277E+01 (-0.4593165E-01)
number of electron 674.0000011 magnetization 22.7232314
augmentation part 199.9650094 magnetization 14.7390401
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.484560 electrons x Angstroem
Tr[quadrupol] -14403.929954
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006869 eV
added-field ion interaction 15.848699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54067E+00 rms(broyden)= 0.54066E+00
rms(prec ) = 0.59755E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0829
9.3945 1.7376 1.7376 1.8954 1.6445 1.6445 0.9819 0.9819 0.8427 0.8427
0.6207 0.5438 0.4119 0.1274 0.3068 0.3068 0.3318 0.2884 0.2640 0.2640
0.2426 0.2140 0.1905 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.49405557
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401733.20645288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.94015424
PAW double counting = 61532.38283358 -59910.23524065
entropy T*S EENTRO = -0.01726022
eigenvalues EBANDS = -2465.61977163
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.97131712 eV
energy without entropy = -409.95405689 energy(sigma->0) = -409.96556371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13148
total energy-change (2. order) :-0.1017511E+01 (-0.3035551E-01)
number of electron 674.0000011 magnetization 19.6060201
augmentation part 199.9411370 magnetization 13.5871403
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.462997 electrons x Angstroem
Tr[quadrupol] -14403.633709
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006271 eV
added-field ion interaction 12.380632 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55204E+00 rms(broyden)= 0.55203E+00
rms(prec ) = 0.58143E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1445
11.1376 1.9204 1.9204 1.7985 1.7371 1.7371 0.9919 0.9919 0.9005 0.9005
0.5764 0.5764 0.4411 0.1274 0.3063 0.3063 0.3308 0.3308 0.2637 0.2637
0.2138 0.2383 0.2383 0.1905 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.02658569
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401717.10998273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.69234735
PAW double counting = 61504.08117631 -59882.29963635
entropy T*S EENTRO = -0.03006717
eigenvalues EBANDS = -2477.63961645
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.98882848 eV
energy without entropy = -410.95876131 energy(sigma->0) = -410.97880609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11824
total energy-change (2. order) :-0.1017187E+01 (-0.1129703E-01)
number of electron 674.0000011 magnetization 16.0939172
augmentation part 199.9267555 magnetization 11.5082324
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.453219 electrons x Angstroem
Tr[quadrupol] -14403.345465
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006009 eV
added-field ion interaction 10.766917 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57226E+00 rms(broyden)= 0.57225E+00
rms(prec ) = 0.58841E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1736
12.4817 1.9963 1.9963 1.7537 1.7537 1.7545 1.0017 1.0017 0.9285 0.9285
0.5632 0.5115 0.5115 0.3821 0.3821 0.1274 0.3062 0.3062 0.2685 0.2685
0.2662 0.2466 0.2137 0.1905 0.1723 0.2009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.41313299
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401699.79544208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.41237777
PAW double counting = 61498.43600163 -59876.95990849
entropy T*S EENTRO = -0.02435801
eigenvalues EBANDS = -2492.77818440
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.00601571 eV
energy without entropy = -411.98165770 energy(sigma->0) = -411.99789637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11364
total energy-change (2. order) :-0.8877534E+00 (-0.8448194E-02)
number of electron 674.0000011 magnetization 8.5797155
augmentation part 199.9314163 magnetization 5.4795612
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.447224 electrons x Angstroem
Tr[quadrupol] -14403.140245
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005851 eV
added-field ion interaction 10.624492 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56613E+00 rms(broyden)= 0.56612E+00
rms(prec ) = 0.57713E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2682
15.6932 1.8620 1.8620 1.7207 1.7207 1.6046 1.2040 1.2040 0.9315 0.9315
0.6447 0.6447 0.5799 0.4235 0.3913 0.1274 0.3069 0.3069 0.2787 0.2787
0.2648 0.2648 0.2421 0.2140 0.1906 0.1731 0.1746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.27086569
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401682.79429542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.31646878
PAW double counting = 61472.24744766 -59850.85513236
entropy T*S EENTRO = -0.00651600
eigenvalues EBANDS = -2509.36297231
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.89376910 eV
energy without entropy = -412.88725310 energy(sigma->0) = -412.89159710
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12366
total energy-change (2. order) :-0.8454967E+00 (-0.2287215E-01)
number of electron 674.0000011 magnetization 7.3817726
augmentation part 199.9880508 magnetization 5.9300086
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.449507 electrons x Angstroem
Tr[quadrupol] -14402.863452
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005911 eV
added-field ion interaction 10.678727 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33557E+00 rms(broyden)= 0.33557E+00
rms(prec ) = 0.35333E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2473
16.2712 1.8409 1.8409 1.7132 1.7132 1.5306 1.2306 1.2306 0.9362 0.9362
0.6426 0.6426 0.5448 0.4176 0.4176 0.1274 0.3075 0.3075 0.2866 0.2866
0.2568 0.2568 0.2397 0.2147 0.1984 0.1901 0.1748 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.32504150
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401653.76853416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.18879175
PAW double counting = 61404.03709905 -59782.65038579
entropy T*S EENTRO = 0.01633487
eigenvalues EBANDS = -2538.17797787
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.73926578 eV
energy without entropy = -413.75560066 energy(sigma->0) = -413.74471074
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10349
total energy-change (2. order) :-0.2704126E+00 (-0.1379448E-02)
number of electron 674.0000011 magnetization 6.8593467
augmentation part 199.9910764 magnetization 5.5710849
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.448742 electrons x Angstroem
Tr[quadrupol] -14402.790593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005891 eV
added-field ion interaction 10.660570 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27446E+00 rms(broyden)= 0.27446E+00
rms(prec ) = 0.29049E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2663
16.7191 2.0064 2.0064 1.8530 1.8530 1.3469 1.0336 1.0336 0.8924 0.8924
0.8188 0.8188 0.6314 0.6314 0.5821 0.4240 0.3632 0.3066 0.3066 0.1274
0.2989 0.2657 0.2657 0.2535 0.2430 0.2139 0.1905 0.1728 0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.30690435
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401649.02945821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.88384048
PAW double counting = 61401.69618770 -59780.34355222
entropy T*S EENTRO = 0.01457861
eigenvalues EBANDS = -2542.82854397
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.00967838 eV
energy without entropy = -414.02425699 energy(sigma->0) = -414.01453792
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10583
total energy-change (2. order) :-0.1686519E+00 (-0.1345168E-02)
number of electron 674.0000011 magnetization 5.3997102
augmentation part 200.0090573 magnetization 4.2396589
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.449782 electrons x Angstroem
Tr[quadrupol] -14402.589518
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005918 eV
added-field ion interaction 10.685282 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25279E+00 rms(broyden)= 0.25279E+00
rms(prec ) = 0.26846E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3168
18.0986 2.1671 2.1671 2.0132 2.0132 1.1673 1.1673 1.2282 0.9821 0.9821
0.8635 0.8635 0.6571 0.6571 0.5973 0.4336 0.1274 0.3600 0.3067 0.3067
0.3018 0.2649 0.2649 0.2755 0.2447 0.2447 0.2139 0.1905 0.1727 0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.33158847
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401640.41288874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.66217954
PAW double counting = 61414.40986155 -59793.19539605
entropy T*S EENTRO = 0.01270136
eigenvalues EBANDS = -2551.27674133
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.17833033 eV
energy without entropy = -414.19103168 energy(sigma->0) = -414.18256411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11686
total energy-change (2. order) :-0.2918335E+00 (-0.3095019E-02)
number of electron 674.0000011 magnetization 3.2940785
augmentation part 200.0541265 magnetization 2.3948579
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.459118 electrons x Angstroem
Tr[quadrupol] -14402.107978
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006167 eV
added-field ion interaction 10.907069 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20358E+00 rms(broyden)= 0.20357E+00
rms(prec ) = 0.22146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3654
20.0702 2.1762 2.1762 2.1095 2.1095 1.2877 1.2877 1.2131 0.9864 0.9864
0.8220 0.8220 0.7272 0.7272 0.5334 0.5334 0.4026 0.1274 0.3538 0.3066
0.3066 0.3029 0.2653 0.2653 0.2501 0.2436 0.2139 0.1905 0.1726 0.1726
0.1842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.55312763
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401619.08827990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.19931282
PAW double counting = 61436.23172387 -59815.31122703
entropy T*S EENTRO = 0.00807498
eigenvalues EBANDS = -2572.35326104
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.47016380 eV
energy without entropy = -414.47823878 energy(sigma->0) = -414.47285546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11446
total energy-change (2. order) :-0.2032949E+00 (-0.2691432E-02)
number of electron 674.0000011 magnetization 1.9758795
augmentation part 200.0895611 magnetization 1.5064991
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.470601 electrons x Angstroem
Tr[quadrupol] -14401.587248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006479 eV
added-field ion interaction 11.179861 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12954E+00 rms(broyden)= 0.12953E+00
rms(prec ) = 0.14329E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3810
21.0880 2.3931 2.3931 1.9977 1.9977 1.3227 1.3227 1.2605 1.0084 1.0084
0.8557 0.8557 0.7362 0.7362 0.5633 0.5633 0.4209 0.1274 0.3580 0.3066
0.3066 0.3302 0.2933 0.2656 0.2656 0.2492 0.2440 0.2139 0.1905 0.1730
0.1730 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.82560735
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401596.10542086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79582704
PAW double counting = 61450.57130089 -59829.89535137
entropy T*S EENTRO = 0.00422729
eigenvalues EBANDS = -2595.16001393
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.67345872 eV
energy without entropy = -414.67768601 energy(sigma->0) = -414.67486782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10721
total energy-change (2. order) :-0.1894977E+00 (-0.1335684E-02)
number of electron 674.0000011 magnetization 1.2080525
augmentation part 200.1048413 magnetization 1.0263341
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.479896 electrons x Angstroem
Tr[quadrupol] -14401.133708
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006737 eV
added-field ion interaction 11.400682 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88172E-01 rms(broyden)= 0.88169E-01
rms(prec ) = 0.93194E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3856
21.6214 2.6008 2.6008 1.9750 1.9750 1.3407 1.3407 1.2326 1.0329 1.0329
0.8759 0.8759 0.6842 0.6842 0.6325 0.5813 0.5813 0.4170 0.1274 0.3566
0.3066 0.3066 0.3008 0.2952 0.2654 0.2654 0.2496 0.2435 0.2139 0.1905
0.1734 0.1723 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.04616955
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401578.72186778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46163471
PAW double counting = 61466.20342952 -59845.67875694
entropy T*S EENTRO = 0.00205067
eigenvalues EBANDS = -2612.46598102
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.86295641 eV
energy without entropy = -414.86500708 energy(sigma->0) = -414.86363997
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10810
total energy-change (2. order) :-0.1481345E+00 (-0.1036581E-02)
number of electron 674.0000011 magnetization 0.6178715
augmentation part 200.1234518 magnetization 0.6320818
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.495004 electrons x Angstroem
Tr[quadrupol] -14401.224657
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007168 eV
added-field ion interaction 22.097924 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76275E-01 rms(broyden)= 0.76273E-01
rms(prec ) = 0.79196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4039
22.2830 2.8583 2.8583 1.9242 1.9242 1.3618 1.3618 1.0723 1.0723 1.0858
0.9246 0.9246 0.8292 0.7883 0.7883 0.6200 0.6200 0.4357 0.1274 0.3888
0.3553 0.3066 0.3066 0.3028 0.2655 0.2655 0.2696 0.2490 0.2434 0.2139
0.1905 0.1731 0.1727 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.74298145
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401562.72743555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22146575
PAW double counting = 61478.10697504 -59857.65740189
entropy T*S EENTRO = 0.00132586
eigenvalues EBANDS = -2638.98936647
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.01109094 eV
energy without entropy = -415.01241680 energy(sigma->0) = -415.01153289
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11281
total energy-change (2. order) :-0.5174408E-01 (-0.1179501E-02)
number of electron 674.0000011 magnetization 0.2507691
augmentation part 200.1413022 magnetization 0.4198166
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.517306 electrons x Angstroem
Tr[quadrupol] -14400.789524
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007829 eV
added-field ion interaction 26.180422 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71033E-01 rms(broyden)= 0.71031E-01
rms(prec ) = 0.73034E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4167
23.0169 3.5751 2.2506 1.7237 1.7237 1.3706 1.3706 1.4763 1.4763 0.9878
0.9878 0.9648 0.9648 0.7759 0.7759 0.6226 0.6226 0.5592 0.4173 0.1274
0.3564 0.3066 0.3066 0.3229 0.3019 0.2655 0.2655 0.2139 0.2581 0.2436
0.2481 0.1905 0.1731 0.1727 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.82481864
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401543.72820803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09572805
PAW double counting = 61484.63644949 -59864.16124017
entropy T*S EENTRO = 0.00139035
eigenvalues EBANDS = -2662.02213822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.06283502 eV
energy without entropy = -415.06422538 energy(sigma->0) = -415.06329847
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11100
total energy-change (2. order) :-0.5719865E-01 (-0.8154399E-03)
number of electron 674.0000011 magnetization 0.1391311
augmentation part 200.1430527 magnetization 0.3759986
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.525698 electrons x Angstroem
Tr[quadrupol] -14400.221569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008085 eV
added-field ion interaction 25.036678 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66857E-01 rms(broyden)= 0.66856E-01
rms(prec ) = 0.69916E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4202
23.3655 3.8412 2.3752 2.3752 1.3709 1.3709 1.5106 1.5106 1.3152 1.0297
1.0297 0.9478 0.9478 0.7221 0.7221 0.6686 0.6686 0.6339 0.4430 0.3915
0.1274 0.3568 0.3066 0.3066 0.3017 0.2895 0.2654 0.2654 0.2139 0.2550
0.2436 0.2471 0.1905 0.1731 0.1727 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.68081805
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401529.96565556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01545849
PAW double counting = 61480.94298468 -59860.32527799
entropy T*S EENTRO = 0.00147409
eigenvalues EBANDS = -2674.76020029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.12003367 eV
energy without entropy = -415.12150776 energy(sigma->0) = -415.12052503
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10911
total energy-change (2. order) :-0.8649991E-01 (-0.4532810E-03)
number of electron 674.0000011 magnetization 0.0858033
augmentation part 200.1370491 magnetization 0.3083711
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.527807 electrons x Angstroem
Tr[quadrupol] -14399.893113
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008150 eV
added-field ion interaction 23.562299 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58964E-01 rms(broyden)= 0.58964E-01
rms(prec ) = 0.62154E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4187
23.6023 4.0525 2.5061 2.5061 1.3698 1.3698 1.5593 1.5593 1.1947 1.0929
1.0929 0.9463 0.9463 0.7410 0.7410 0.7332 0.7332 0.5766 0.5766 0.4152
0.1274 0.3066 0.3066 0.3488 0.3365 0.2998 0.2655 0.2655 0.2705 0.2139
0.2491 0.2429 0.2389 0.1905 0.1731 0.1727 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.20637484
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401523.92757125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94290270
PAW double counting = 61472.74165427 -59851.97953154
entropy T*S EENTRO = 0.00184690
eigenvalues EBANDS = -2679.48257435
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.20653358 eV
energy without entropy = -415.20838047 energy(sigma->0) = -415.20714921
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11286
total energy-change (2. order) :-0.8867371E-01 (-0.4622730E-03)
number of electron 674.0000011 magnetization 0.1195390
augmentation part 200.1347903 magnetization 0.3218211
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.525827 electrons x Angstroem
Tr[quadrupol] -14399.616557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008089 eV
added-field ion interaction 21.905065 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57349E-01 rms(broyden)= 0.57349E-01
rms(prec ) = 0.60780E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4143
23.6713 4.2129 2.6897 2.6897 1.3704 1.3704 1.5732 1.5732 1.1951 1.1951
1.0673 0.9577 0.9577 0.8372 0.8372 0.7399 0.7399 0.6013 0.6013 0.4238
0.1274 0.3622 0.3622 0.3066 0.3066 0.2992 0.2931 0.2654 0.2654 0.2534
0.2442 0.2470 0.2139 0.1905 0.1727 0.1731 0.1706 0.1836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.54920106
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401519.12738040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86691891
PAW double counting = 61466.68223651 -59845.83521990
entropy T*S EENTRO = 0.00129231
eigenvalues EBANDS = -2682.72262064
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.29520729 eV
energy without entropy = -415.29649960 energy(sigma->0) = -415.29563806
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12070
total energy-change (2. order) :-0.1052466E+00 (-0.8809474E-03)
number of electron 674.0000011 magnetization 0.2103388
augmentation part 200.1283109 magnetization 0.3435276
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.518899 electrons x Angstroem
Tr[quadrupol] -14399.316524
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007877 eV
added-field ion interaction 20.068238 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38238E-01 rms(broyden)= 0.38237E-01
rms(prec ) = 0.39935E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4185
23.4889 4.7874 2.7625 2.7625 1.3726 1.3726 1.5777 1.5777 1.4023 1.4023
1.0939 0.9773 0.9773 0.8851 0.8851 0.7264 0.7264 0.5931 0.5931 0.5507
0.4167 0.1274 0.3066 0.3066 0.3509 0.3509 0.3024 0.2655 0.2655 0.2824
0.2139 0.2509 0.2440 0.2467 0.1905 0.1731 0.1727 0.1705 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.71258607
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401514.20730547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78360912
PAW double counting = 61459.49261247 -59838.55036211
entropy T*S EENTRO = 0.00190227
eigenvalues EBANDS = -2685.92386113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40045391 eV
energy without entropy = -415.40235618 energy(sigma->0) = -415.40108800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12233
total energy-change (2. order) :-0.7818220E-01 (-0.8604843E-03)
number of electron 674.0000011 magnetization 0.3314481
augmentation part 200.1244913 magnetization 0.3882810
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.507393 electrons x Angstroem
Tr[quadrupol] -14399.002779
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007532 eV
added-field ion interaction 18.109395 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26750E-01 rms(broyden)= 0.26749E-01
rms(prec ) = 0.27467E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4503
23.1283 6.4711 2.9072 2.9072 2.0661 1.3736 1.3736 1.5048 1.5048 1.1758
1.1758 0.9857 0.9857 0.9287 0.9287 0.7860 0.7860 0.6486 0.6049 0.6049
0.4277 0.1274 0.3690 0.3690 0.3066 0.3066 0.3201 0.3037 0.2655 0.2655
0.2746 0.2139 0.2511 0.2448 0.2448 0.1905 0.1731 0.1727 0.1705 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.75408865
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401508.78428568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71107214
PAW double counting = 61463.16993248 -59842.24824012
entropy T*S EENTRO = 0.00148121
eigenvalues EBANDS = -2689.37304965
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.47863610 eV
energy without entropy = -415.48011731 energy(sigma->0) = -415.47912984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12413
total energy-change (2. order) :-0.8205077E-01 (-0.1069956E-02)
number of electron 674.0000011 magnetization 0.2713440
augmentation part 200.1236834 magnetization 0.2432723
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.492215 electrons x Angstroem
Tr[quadrupol] -14398.760549
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007088 eV
added-field ion interaction 17.567664 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18847E-01 rms(broyden)= 0.18845E-01
rms(prec ) = 0.20157E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4714
23.1359 7.7951 3.0470 3.0470 2.2284 1.5438 1.5438 1.3732 1.3732 1.1106
1.0134 1.0134 0.9583 0.9583 0.8748 0.8748 0.8449 0.6692 0.6692 0.5862
0.5399 0.4167 0.1274 0.3622 0.3622 0.3066 0.3066 0.3110 0.3016 0.2655
0.2655 0.2727 0.2139 0.2506 0.2446 0.2446 0.1905 0.1731 0.1727 0.1705
0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.21280200
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401503.00107486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61752828
PAW double counting = 61471.29612305 -59850.46167658
entropy T*S EENTRO = 0.00132072
eigenvalues EBANDS = -2694.51607436
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56068688 eV
energy without entropy = -415.56200760 energy(sigma->0) = -415.56112712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11128
total energy-change (2. order) :-0.4438297E-01 (-0.2121571E-03)
number of electron 674.0000011 magnetization 0.1686579
augmentation part 200.1272829 magnetization 0.1396131
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.484616 electrons x Angstroem
Tr[quadrupol] -14398.684741
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006871 eV
added-field ion interaction 17.296446 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14057E-01 rms(broyden)= 0.14057E-01
rms(prec ) = 0.14809E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4875
23.2622 9.0046 3.0673 3.0673 2.2400 1.3733 1.3733 1.5069 1.5069 1.1505
1.1505 1.1451 0.9662 0.9662 0.9066 0.9066 0.7689 0.7258 0.7258 0.5813
0.5813 0.4326 0.1274 0.3953 0.3623 0.3066 0.3066 0.3411 0.3026 0.2944
0.2655 0.2655 0.2139 0.2698 0.2509 0.2445 0.2445 0.1905 0.1731 0.1727
0.1705 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.94180061
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401500.76726372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56521638
PAW double counting = 61471.43427551 -59850.63381884
entropy T*S EENTRO = 0.00137618
eigenvalues EBANDS = -2696.43702085
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.60506985 eV
energy without entropy = -415.60644603 energy(sigma->0) = -415.60552858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11268
total energy-change (2. order) :-0.5676368E-01 (-0.1769944E-03)
number of electron 674.0000011 magnetization 0.0997010
augmentation part 200.1302176 magnetization 0.0823907
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.476142 electrons x Angstroem
Tr[quadrupol] -14398.601257
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006632 eV
added-field ion interaction 16.994007 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11075E-01 rms(broyden)= 0.11075E-01
rms(prec ) = 0.11803E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5068
23.3336 10.3340 2.9815 2.9815 2.3082 1.7008 1.3735 1.3735 1.4789 1.4789
1.0841 0.9767 0.9767 0.9362 0.9362 0.9457 0.9457 0.7307 0.7307 0.6022
0.6022 0.5793 0.4195 0.1274 0.3641 0.3641 0.3066 0.3066 0.3172 0.3018
0.2655 0.2655 0.2783 0.2139 0.2549 0.2506 0.2442 0.2442 0.1905 0.1731
0.1727 0.1705 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.63959967
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401498.55292661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.50528119
PAW double counting = 61469.86583497 -59849.07689900
entropy T*S EENTRO = 0.00141428
eigenvalues EBANDS = -2698.33450291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.66183354 eV
energy without entropy = -415.66324782 energy(sigma->0) = -415.66230496
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11265
total energy-change (2. order) :-0.5605995E-01 (-0.1081710E-03)
number of electron 674.0000011 magnetization 0.0658242
augmentation part 200.1300495 magnetization 0.0550107
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.468515 electrons x Angstroem
Tr[quadrupol] -14398.512514
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006422 eV
added-field ion interaction 16.721778 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97329E-02 rms(broyden)= 0.97324E-02
rms(prec ) = 0.11797E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5132
23.3053 11.1758 2.9729 2.9729 2.4762 1.9014 1.3734 1.3734 1.5008 1.5008
1.1015 0.9754 0.9754 0.9477 0.9477 0.9711 0.9711 0.7506 0.7506 0.6433
0.6054 0.6054 0.4320 0.1274 0.3800 0.3800 0.3066 0.3066 0.3496 0.3145
0.3010 0.2655 0.2655 0.2751 0.2139 0.2522 0.2481 0.2443 0.2443 0.1905
0.1731 0.1727 0.1705 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.36758135
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401496.74938914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45332713
PAW double counting = 61469.90354220 -59849.11359214
entropy T*S EENTRO = 0.00133619
eigenvalues EBANDS = -2699.87106393
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.71789349 eV
energy without entropy = -415.71922967 energy(sigma->0) = -415.71833888
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10540
total energy-change (2. order) :-0.3239467E-01 (-0.3382530E-04)
number of electron 674.0000011 magnetization 0.0100449
augmentation part 200.1299394 magnetization 0.0026260
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.463772 electrons x Angstroem
Tr[quadrupol] -14398.477885
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006292 eV
added-field ion interaction 16.552524 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88192E-02 rms(broyden)= 0.88190E-02
rms(prec ) = 0.11062E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5325
23.4221 11.1811 2.5067 2.3183 1.4407 1.4407 1.7541 1.5548 1.5548 1.4931
0.8719 0.8719 0.8714 0.8714 0.7850 0.7850 0.6195 0.6195 0.5635 0.5635
0.4422 0.1341 0.3711 0.3711 0.3083 0.3083 0.3283 0.1905 0.1690 0.1704
0.1732 0.1726 0.3018 0.2949 0.2220 0.2679 0.2515 0.2411 0.2461 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.19845750
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401496.17057808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42366562
PAW double counting = 61470.29972834 -59849.51378042
entropy T*S EENTRO = 0.00131964
eigenvalues EBANDS = -2700.27946562
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.75028816 eV
energy without entropy = -415.75160780 energy(sigma->0) = -415.75072804
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10185
total energy-change (2. order) :-0.1216307E-01 (-0.1811146E-04)
number of electron 674.0000011 magnetization 0.0041861
augmentation part 200.1297574 magnetization 0.0056791
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.457600 electrons x Angstroem
Tr[quadrupol] -14398.502237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006126 eV
added-field ion interaction 16.332219 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45057E-02 rms(broyden)= 0.45052E-02
rms(prec ) = 0.48606E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5238
23.3717 11.5167 2.7745 2.0505 2.0505 1.4401 1.4401 1.5616 1.5616 1.2725
1.2725 0.8796 0.8796 0.8119 0.8119 0.7500 0.7500 0.6298 0.5590 0.5590
0.1118 0.4123 0.4123 0.3720 0.3490 0.3077 0.3077 0.3246 0.1904 0.1687
0.1705 0.1725 0.1733 0.2999 0.2891 0.2224 0.2678 0.2511 0.2418 0.2418
0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.97831800
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401497.04080239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41761153
PAW double counting = 61466.99020382 -59846.18803150
entropy T*S EENTRO = 0.00141754
eigenvalues EBANDS = -2699.21153310
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.76245123 eV
energy without entropy = -415.76386877 energy(sigma->0) = -415.76292374
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8554
total energy-change (2. order) :-0.8245434E-02 (-0.6445194E-05)
number of electron 674.0000011 magnetization -0.0076421
augmentation part 200.1286237 magnetization -0.0060839
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.453346 electrons x Angstroem
Tr[quadrupol] -14398.502428
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006013 eV
added-field ion interaction 16.180400 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41454E-02 rms(broyden)= 0.41452E-02
rms(prec ) = 0.49734E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5291
23.4229 11.7001 2.8060 2.3191 2.3191 1.4269 1.4269 1.5655 1.5655 1.3288
1.3288 0.8464 0.8464 0.8918 0.8918 0.8692 0.8692 0.6270 0.6270 0.5761
0.5039 0.4396 0.1116 0.3740 0.3632 0.3049 0.3049 0.3276 0.1686 0.1705
0.1731 0.1727 0.1905 0.3109 0.2942 0.2850 0.2183 0.2708 0.2515 0.2461
0.2408 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.82661285
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401497.45613624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41536873
PAW double counting = 61466.81115067 -59846.00543080
entropy T*S EENTRO = 0.00145277
eigenvalues EBANDS = -2698.65407952
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.77069666 eV
energy without entropy = -415.77214943 energy(sigma->0) = -415.77118092
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7860
total energy-change (2. order) :-0.6371334E-02 (-0.4152687E-05)
number of electron 674.0000011 magnetization -0.0181995
augmentation part 200.1276173 magnetization -0.0118175
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.449231 electrons x Angstroem
Tr[quadrupol] -14398.510058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005904 eV
added-field ion interaction 16.033515 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34571E-02 rms(broyden)= 0.34568E-02
rms(prec ) = 0.43596E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5326
23.4512 11.8514 3.1123 2.7910 2.3184 1.4249 1.4249 1.5666 1.5666 1.6039
1.1503 1.1503 0.8562 0.8562 0.8542 0.8542 0.8362 0.6639 0.6639 0.5777
0.5045 0.4676 0.1116 0.3687 0.3687 0.3134 0.3134 0.3290 0.3290 0.1686
0.1705 0.1730 0.1728 0.1905 0.3081 0.2955 0.2168 0.2753 0.2698 0.2515
0.2460 0.2421 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.67983682
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401497.95371952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41234110
PAW double counting = 61466.73783050 -59845.92895895
entropy T*S EENTRO = 0.00143619
eigenvalues EBANDS = -2698.01619901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.77706800 eV
energy without entropy = -415.77850419 energy(sigma->0) = -415.77754673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7074
total energy-change (2. order) :-0.2505586E-02 (-0.1738159E-05)
number of electron 674.0000011 magnetization -0.0158644
augmentation part 200.1272500 magnetization -0.0056505
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.446759 electrons x Angstroem
Tr[quadrupol] -14398.516128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005839 eV
added-field ion interaction 15.945314 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22273E-02 rms(broyden)= 0.22268E-02
rms(prec ) = 0.24315E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5180
23.4312 11.9522 3.1984 2.7237 2.3231 1.4152 1.4152 1.5876 1.5876 1.6060
1.2560 1.2560 0.8536 0.8536 0.8946 0.8946 0.8443 0.6739 0.6739 0.5806
0.5806 0.5131 0.0986 0.3858 0.3858 0.3084 0.3084 0.3503 0.1906 0.1684
0.1706 0.1732 0.1727 0.2154 0.3263 0.3107 0.2948 0.2948 0.2423 0.2423
0.2460 0.2515 0.2705 0.2677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.59169980
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401498.23783453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41003743
PAW double counting = 61466.66656003 -59845.85722123
entropy T*S EENTRO = 0.00145063
eigenvalues EBANDS = -2697.64463058
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.77957358 eV
energy without entropy = -415.78102421 energy(sigma->0) = -415.78005712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6315
total energy-change (2. order) :-0.4549797E-03 (-0.4613827E-06)
number of electron 674.0000011 magnetization 0.0130010
augmentation part 200.1271788 magnetization 0.0215595
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.445928 electrons x Angstroem
Tr[quadrupol] -14398.517129
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005817 eV
added-field ion interaction 15.915656 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16804E-02 rms(broyden)= 0.16800E-02
rms(prec ) = 0.19389E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4501
18.9873 11.7073 3.0831 2.4622 2.3043 1.6227 1.6227 1.3937 1.3937 1.0293
1.0293 0.8113 0.8113 0.7435 0.7435 0.7577 0.6603 0.6603 0.5168 0.4638
0.4638 0.3675 0.3675 0.2633 0.2633 0.1610 0.1904 0.1681 0.1706 0.1728
0.1728 0.3220 0.2967 0.3026 0.2731 0.2629 0.2526 0.2470 0.2401 0.2408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.56206433
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401498.35201542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.40994283
PAW double counting = 61466.54914518 -59845.74006256
entropy T*S EENTRO = 0.00143778
eigenvalues EBANDS = -2697.50090557
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78002856 eV
energy without entropy = -415.78146634 energy(sigma->0) = -415.78050782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7032
total energy-change (2. order) : 0.4887555E-03 (-0.1275740E-05)
number of electron 674.0000011 magnetization -0.0117857
augmentation part 200.1272893 magnetization -0.0097167
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.445931 electrons x Angstroem
Tr[quadrupol] -14398.519463
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005818 eV
added-field ion interaction 15.915743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13743E-02 rms(broyden)= 0.13738E-02
rms(prec ) = 0.14606E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4379
18.8043 11.6845 3.4364 2.5041 2.2577 1.5778 1.5778 1.5166 1.5166 1.2290
0.8183 0.8183 0.9246 0.9246 0.7369 0.7369 0.6466 0.6466 0.5873 0.4850
0.4850 0.3697 0.3592 0.1602 0.1681 0.1706 0.1727 0.1727 0.1904 0.2680
0.2680 0.3269 0.3160 0.2990 0.2990 0.2707 0.2531 0.2484 0.2481 0.2394
0.2394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.56215056
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401498.52147362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41171088
PAW double counting = 61466.55144323 -59845.74061969
entropy T*S EENTRO = 0.00144236
eigenvalues EBANDS = -2697.33455841
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.77953981 eV
energy without entropy = -415.78098217 energy(sigma->0) = -415.78002059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6442
total energy-change (2. order) :-0.1245896E-02 (-0.6219543E-06)
number of electron 674.0000011 magnetization -0.0300586
augmentation part 200.1274407 magnetization -0.0239266
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.444254 electrons x Angstroem
Tr[quadrupol] -14398.519567
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005774 eV
added-field ion interaction 15.855881 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12550E-02 rms(broyden)= 0.12545E-02
rms(prec ) = 0.13114E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4568
18.9880 11.6154 4.3289 2.4702 2.2476 1.8165 1.8165 1.4915 1.4915 1.3325
0.8173 0.8173 0.9717 0.9717 0.7864 0.7365 0.7365 0.6282 0.6282 0.5310
0.4779 0.4779 0.3668 0.3668 0.1585 0.1905 0.1676 0.1706 0.1728 0.1728
0.2715 0.2715 0.3214 0.3013 0.3013 0.2883 0.2269 0.2709 0.2405 0.2522
0.2464 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.50233227
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401498.60507664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41035479
PAW double counting = 61466.24465582 -59845.43578659
entropy T*S EENTRO = 0.00143694
eigenvalues EBANDS = -2697.18906715
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78078570 eV
energy without entropy = -415.78222265 energy(sigma->0) = -415.78126468
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6646
total energy-change (2. order) :-0.9276776E-03 (-0.7480892E-06)
number of electron 674.0000011 magnetization -0.0257032
augmentation part 200.1275224 magnetization -0.0159611
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.442587 electrons x Angstroem
Tr[quadrupol] -14398.453074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005731 eV
added-field ion interaction 14.475888 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17589E-02 rms(broyden)= 0.17585E-02
rms(prec ) = 0.17811E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4389
18.9624 11.6587 4.5661 2.4657 2.2493 1.5190 1.5190 1.7082 1.7082 1.3906
0.8307 0.8307 1.0233 1.0233 0.8437 0.7353 0.7353 0.6532 0.5669 0.5669
0.4769 0.4769 0.3689 0.3615 0.3615 0.1582 0.1905 0.1674 0.1706 0.1728
0.1728 0.2719 0.2719 0.3218 0.3037 0.2916 0.2916 0.2271 0.2408 0.2523
0.2461 0.2461 0.2719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.12238290
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401498.73771159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.40963303
PAW double counting = 61466.08740593 -59845.27993276
entropy T*S EENTRO = 0.00144305
eigenvalues EBANDS = -2695.67529882
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78171338 eV
energy without entropy = -415.78315643 energy(sigma->0) = -415.78219440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4050
total energy-change (2. order) :-0.1825014E-03 (-0.2066866E-06)
number of electron 674.0000011 magnetization -0.0170009
augmentation part 200.1274611 magnetization -0.0082717
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.442114 electrons x Angstroem
Tr[quadrupol] -14398.452298
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005718 eV
added-field ion interaction 14.460402 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13748E-02 rms(broyden)= 0.13743E-02
rms(prec ) = 0.13915E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4379
18.9524 11.6686 4.8357 2.4651 2.2459 1.6271 1.6271 1.9184 1.3864 1.3864
1.1824 1.1824 0.8227 0.8227 0.7935 0.7935 0.7522 0.7522 0.6148 0.6148
0.5315 0.4771 0.4771 0.3675 0.3604 0.3604 0.1578 0.1905 0.1674 0.1706
0.1728 0.1728 0.2683 0.2683 0.3223 0.3019 0.2973 0.2272 0.2770 0.2722
0.2522 0.2407 0.2450 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.10690956
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401498.80027434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.40991574
PAW double counting = 61466.16202040 -59845.35480664
entropy T*S EENTRO = 0.00144238
eigenvalues EBANDS = -2695.59746785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78189588 eV
energy without entropy = -415.78333826 energy(sigma->0) = -415.78237667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5291
total energy-change (2. order) :-0.1389712E-03 (-0.1953119E-06)
number of electron 674.0000011 magnetization 0.0048728
augmentation part 200.1273092 magnetization 0.0113272
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.441734 electrons x Angstroem
Tr[quadrupol] -14398.449744
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005709 eV
added-field ion interaction 14.447986 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86888E-03 rms(broyden)= 0.86819E-03
rms(prec ) = 0.88647E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1790
11.5647 4.8409 4.8409 1.8583 1.8583 2.3680 2.3680 2.0277 1.4334 1.0908
1.0908 0.9184 0.9184 0.7818 0.7588 0.7588 0.6237 0.6237 0.5239 0.4826
0.4826 0.4055 0.3713 0.3568 0.1703 0.1703 0.1705 0.1723 0.1732 0.2062
0.3224 0.3224 0.3016 0.2237 0.2871 0.2767 0.2716 0.2504 0.2457 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.09450333
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401498.84833843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41037189
PAW double counting = 61466.28175551 -59845.47482468
entropy T*S EENTRO = 0.00144303
eigenvalues EBANDS = -2695.53731036
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78203485 eV
energy without entropy = -415.78347789 energy(sigma->0) = -415.78251586
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6252
total energy-change (2. order) :-0.7957737E-04 (-0.3501824E-06)
number of electron 674.0000011 magnetization -0.0078998
augmentation part 200.1270508 magnetization -0.0068065
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.441552 electrons x Angstroem
Tr[quadrupol] -14398.579064
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005704 eV
added-field ion interaction 17.076892 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49771E-03 rms(broyden)= 0.49645E-03
rms(prec ) = 0.54770E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1801
11.6066 4.9726 4.9726 1.9408 1.9408 2.5776 2.3600 2.0568 1.4718 0.9667
0.9667 0.9491 0.9491 0.7769 0.7769 0.7872 0.6971 0.6003 0.6003 0.5659
0.5164 0.4155 0.4155 0.1383 0.3710 0.3570 0.1677 0.1728 0.1728 0.1706
0.2060 0.3208 0.3163 0.3017 0.2880 0.2279 0.2767 0.2703 0.2502 0.2460
0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.72341333
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401498.89599815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41150791
PAW double counting = 61466.56171917 -59845.75528669
entropy T*S EENTRO = 0.00143502
eigenvalues EBANDS = -2698.11926988
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78211443 eV
energy without entropy = -415.78354945 energy(sigma->0) = -415.78259277
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4435
total energy-change (2. order) :-0.2016883E-03 (-0.1602164E-06)
number of electron 674.0000011 magnetization -0.0094373
augmentation part 200.1272338 magnetization -0.0061264
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.441435 electrons x Angstroem
Tr[quadrupol] -14398.643610
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005701 eV
added-field ion interaction 18.389421 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54598E-03 rms(broyden)= 0.54488E-03
rms(prec ) = 0.55134E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1986
11.5849 6.4872 4.7885 1.8806 1.8806 2.5795 2.3897 2.0713 1.4774 0.9734
0.9734 1.0819 0.7739 0.7739 0.8115 0.8115 0.7883 0.6396 0.6396 0.5784
0.5649 0.5196 0.4150 0.1425 0.3780 0.3579 0.3579 0.1676 0.1705 0.1729
0.1729 0.2061 0.3240 0.3019 0.3019 0.2876 0.2273 0.2753 0.2704 0.2503
0.2457 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.03594610
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401498.84849432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41087552
PAW double counting = 61466.40902011 -59845.60326937
entropy T*S EENTRO = 0.00143625
eigenvalues EBANDS = -2699.47819527
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78231612 eV
energy without entropy = -415.78375236 energy(sigma->0) = -415.78279487
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3027
total energy-change (2. order) :-0.9676296E-04 (-0.6008594E-07)
number of electron 674.0000011 magnetization -0.0080576
augmentation part 200.1273080 magnetization -0.0045176
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.441298 electrons x Angstroem
Tr[quadrupol] -14398.775123
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005697 eV
added-field ion interaction 21.017064 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55041E-03 rms(broyden)= 0.54933E-03
rms(prec ) = 0.55773E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2434
11.7484 8.6518 4.5501 1.9782 1.9782 2.5794 2.3888 2.0864 1.4844 1.1383
0.9548 0.9548 0.9393 0.9393 0.7873 0.7873 0.7839 0.6765 0.6330 0.6330
0.5658 0.5504 0.4969 0.1432 0.1677 0.1705 0.1728 0.1728 0.3868 0.3578
0.3578 0.2046 0.2190 0.3273 0.3273 0.3014 0.2925 0.2925 0.2754 0.2702
0.2502 0.2455 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.66359249
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401498.82424593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41069387
PAW double counting = 61466.38519150 -59845.57942490
entropy T*S EENTRO = 0.00143742
eigenvalues EBANDS = -2702.13002222
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78241288 eV
energy without entropy = -415.78385031 energy(sigma->0) = -415.78289202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3587
total energy-change (2. order) :-0.1273384E-03 (-0.1091432E-06)
number of electron 674.0000011 magnetization -0.0046404
augmentation part 200.1273397 magnetization -0.0017820
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.441283 electrons x Angstroem
Tr[quadrupol] -14398.838475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005697 eV
added-field ion interaction 22.332977 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46036E-03 rms(broyden)= 0.45907E-03
rms(prec ) = 0.49064E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2555
11.7721 9.2616 4.5228 2.7334 2.0746 2.0746 2.3945 2.0945 1.4403 1.4403
0.9267 0.9267 1.0190 1.0190 0.6998 0.6998 0.7813 0.7338 0.6740 0.6315
0.6315 0.5661 0.5248 0.4757 0.1345 0.3764 0.3568 0.3568 0.1677 0.1705
0.1728 0.1728 0.2036 0.2183 0.3276 0.3084 0.2994 0.2974 0.2766 0.2766
0.2673 0.2502 0.2456 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.97950564
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401498.79059700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41053728
PAW double counting = 61466.40623940 -59845.60025753
entropy T*S EENTRO = 0.00143888
eigenvalues EBANDS = -2703.47977176
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78254022 eV
energy without entropy = -415.78397910 energy(sigma->0) = -415.78301985
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3325
total energy-change (2. order) :-0.8451524E-04 (-0.8051058E-07)
number of electron 674.0000011 magnetization -0.0008519
augmentation part 200.1272938 magnetization 0.0008172
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.441339 electrons x Angstroem
Tr[quadrupol] -14398.835578
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005698 eV
added-field ion interaction 22.335811 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29184E-03 rms(broyden)= 0.28980E-03
rms(prec ) = 0.31243E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2467
11.4158 9.2759 3.3482 2.8684 2.1594 2.1594 1.6815 1.2501 1.2501 0.9871
0.9871 1.0017 0.6847 0.6847 0.8196 0.8196 0.8553 0.7792 0.6361 0.5196
0.4768 0.4768 0.1388 0.3840 0.3840 0.3615 0.1681 0.1705 0.1728 0.2130
0.3291 0.2267 0.3062 0.2547 0.2454 0.2470 0.2981 0.2799 0.2799 0.2694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.98233775
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401498.77546901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41055096
PAW double counting = 61466.44190210 -59845.63576852
entropy T*S EENTRO = 0.00143616
eigenvalues EBANDS = -2703.49797904
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78262473 eV
energy without entropy = -415.78406090 energy(sigma->0) = -415.78310346
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3814
total energy-change (2. order) :-0.6469544E-04 (-0.1169529E-06)
number of electron 674.0000011 magnetization 0.0005359
augmentation part 200.1272388 magnetization 0.0010470
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.441459 electrons x Angstroem
Tr[quadrupol] -14398.832333
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005701 eV
added-field ion interaction 22.341884 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11975E-03 rms(broyden)= 0.11469E-03
rms(prec ) = 0.12490E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2816
11.4639 9.7503 4.0015 3.1240 2.4123 2.1111 1.9231 1.2460 1.2460 1.2720
0.9618 0.9618 0.7010 0.7010 0.8107 0.8107 0.8473 0.7735 0.7278 0.6518
0.5009 0.4925 0.1358 0.1681 0.1705 0.1727 0.3912 0.3814 0.3616 0.2116
0.2255 0.3344 0.3264 0.2548 0.2454 0.2471 0.2678 0.2801 0.2801 0.3028
0.2985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.98840773
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401498.74573347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41053377
PAW double counting = 61466.48965580 -59845.68345309
entropy T*S EENTRO = 0.00143495
eigenvalues EBANDS = -2703.53390000
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78268943 eV
energy without entropy = -415.78412438 energy(sigma->0) = -415.78316775
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3388
total energy-change (2. order) :-0.6790367E-04 (-0.8232688E-07)
number of electron 674.0000011 magnetization -0.0002019
augmentation part 200.1272294 magnetization -0.0001675
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.441606 electrons x Angstroem
Tr[quadrupol] -14398.762664
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005705 eV
added-field ion interaction 21.031747 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97920E-04 rms(broyden)= 0.91678E-04
rms(prec ) = 0.10613E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2983
11.6513 10.4779 4.3887 3.0899 2.4449 2.0892 2.0892 1.2555 1.2555 1.1652
0.9462 0.9462 0.9651 0.6803 0.6803 0.8071 0.8071 0.8448 0.7653 0.6467
0.5229 0.5000 0.5000 0.1360 0.1681 0.1705 0.1728 0.3816 0.3748 0.3614
0.2122 0.2254 0.3219 0.3285 0.3019 0.2452 0.2471 0.2546 0.2816 0.2816
0.2687 0.2771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.67826681
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401498.71314143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41042075
PAW double counting = 61466.49806331 -59845.69172434
entropy T*S EENTRO = 0.00143468
eigenvalues EBANDS = -2702.25644198
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78275733 eV
energy without entropy = -415.78419201 energy(sigma->0) = -415.78323556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2855
total energy-change (2. order) :-0.2729990E-04 (-0.4718282E-07)
number of electron 674.0000011 magnetization -0.0005829
augmentation part 200.1272330 magnetization -0.0004364
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.441671 electrons x Angstroem
Tr[quadrupol] -14398.761514
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005707 eV
added-field ion interaction 21.034810 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66469E-04 rms(broyden)= 0.56886E-04
rms(prec ) = 0.63510E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2923
11.6935 10.5231 4.3820 3.1480 2.4503 2.1109 2.1109 1.2726 1.2726 1.1306
1.1306 0.6961 0.6961 0.9251 0.9251 0.9135 0.7963 0.7963 0.8424 0.7206
0.6291 0.4979 0.4979 0.1357 0.4148 0.1680 0.1706 0.1728 0.3820 0.3739
0.3612 0.2125 0.2255 0.3266 0.2449 0.2473 0.2545 0.3025 0.2981 0.2700
0.2823 0.2823 0.2802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.68132848
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401498.69351775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41030470
PAW double counting = 61466.49146581 -59845.68509083
entropy T*S EENTRO = 0.00143456
eigenvalues EBANDS = -2702.27907447
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78278463 eV
energy without entropy = -415.78421919 energy(sigma->0) = -415.78326282
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2796
total energy-change (2. order) :-0.2045500E-04 (-0.3040332E-07)
number of electron 674.0000011 magnetization -0.0012201
augmentation part 200.1272439 magnetization -0.0010010
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.441906 electrons x Angstroem
Tr[quadrupol] -14398.159209
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005713 eV
added-field ion interaction 9.179682 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19678E-03 rms(broyden)= 0.19375E-03
rms(prec ) = 0.27947E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2865
11.7422 10.5454 4.5187 3.0593 2.4383 2.1527 2.1527 1.2754 1.2754 1.3720
1.3720 0.7035 0.7035 0.8967 0.8967 0.9097 0.8115 0.8115 0.8400 0.7380
0.6462 0.0788 0.5189 0.5189 0.4449 0.1680 0.1706 0.1728 0.3819 0.3819
0.3582 0.3582 0.2114 0.2246 0.3276 0.2420 0.2472 0.2545 0.2654 0.2654
0.2987 0.2835 0.2835 0.2864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.82619493
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401498.68201119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41023057
PAW double counting = 61466.48840438 -59845.68207776
entropy T*S EENTRO = 0.00143521
eigenvalues EBANDS = -2690.43534610
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78280509 eV
energy without entropy = -415.78424030 energy(sigma->0) = -415.78328349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2477
total energy-change (2. order) :-0.7695147E-05 (-0.1573595E-07)
number of electron 674.0000011 magnetization -0.0012201
augmentation part 200.1272439 magnetization -0.0010010
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.441915 electrons x Angstroem
Tr[quadrupol] -14397.958293
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005713 eV
added-field ion interaction 5.224348 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.87086010
Ewald energy TEWEN = 351733.33973156
-Hartree energ DENC = -401498.67273815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41017245
PAW double counting = 61466.48472005 -59845.67842972
entropy T*S EENTRO = 0.00143528
eigenvalues EBANDS = -2686.48919767
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78281278 eV
energy without entropy = -415.78424806 energy(sigma->0) = -415.78329121
--------------------------------------------------------------------------------------------------------
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 -74.1187 2 -74.1167 3 -74.1203 4 -74.1148 5 -74.1147
6 -74.0997 7 -74.1164 8 -74.1133 9 -74.1049 10 -74.1142
11 -74.1181 12 -74.1166 13 -74.1036 14 -74.1153 15 -74.1135
16 -74.1014 17 -74.6296 18 -74.6183 19 -74.6264 20 -74.6098
21 -74.6239 22 -74.6113 23 -74.6167 24 -74.6035 25 -74.6242
26 -74.6249 27 -74.6116 28 -74.6043 29 -74.6397 30 -74.6355
31 -74.5999 32 -74.6333 33 -74.5945 34 -74.5726 35 -74.6388
36 -74.6024 37 -74.5955 38 -74.6023 39 -74.6027 40 -74.6008
41 -74.5988 42 -74.6004 43 -74.5971 44 -74.6019 45 -74.5984
46 -74.6074 47 -74.6027 48 -74.5965 49 -74.1184 50 -74.0719
51 -74.3306 52 -74.0823 53 -74.0541 54 -74.0921 55 -74.0691
56 -74.1073 57 -74.0723 58 -74.0722 59 -74.0882 60 -74.1005
61 -74.1021 62 -74.0881 63 -74.1082 64 -74.1016 65 -40.6706
66 -41.2520 67 -40.2830 68 -40.4540 69 -78.7214 70 -77.2186
71 -75.4320 72 -74.9787 73 -94.1856
E-fermi : -0.4335 XC(G=0): -5.1465 alpha+bet : -5.3761
Fermi energy: -0.4335307818
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3213 1.00000
2 -21.5898 1.00000
3 -21.1481 1.00000
4 -19.0295 1.00000
5 -11.5176 1.00000
6 -10.0565 1.00000
7 -9.8279 1.00000
8 -9.2180 1.00000
9 -8.7006 1.00000
10 -8.2330 1.00000
11 -8.2202 1.00000
12 -8.2195 1.00000
13 -8.2173 1.00000
14 -8.2139 1.00000
15 -8.2100 1.00000
16 -8.1188 1.00000
17 -7.5754 1.00000
18 -7.5269 1.00000
19 -7.3173 1.00000
20 -7.2856 1.00000
21 -7.2828 1.00000
22 -7.2278 1.00000
23 -7.1427 1.00000
24 -7.1403 1.00000
25 -7.1391 1.00000
26 -7.1299 1.00000
27 -7.1287 1.00000
28 -7.1278 1.00000
29 -7.1254 1.00000
30 -7.1245 1.00000
31 -6.9596 1.00000
32 -6.6799 1.00000
33 -6.6786 1.00000
34 -6.6705 1.00000
35 -6.3941 1.00000
36 -6.3809 1.00000
37 -6.3802 1.00000
38 -6.3757 1.00000
39 -6.3739 1.00000
40 -6.3725 1.00000
41 -6.3721 1.00000
42 -6.3695 1.00000
43 -6.3686 1.00000
44 -6.3671 1.00000
45 -6.3661 1.00000
46 -6.3653 1.00000
47 -6.3641 1.00000
48 -6.3630 1.00000
49 -6.3615 1.00000
50 -6.2820 1.00000
51 -6.2754 1.00000
52 -6.2723 1.00000
53 -6.2427 1.00000
54 -6.2261 1.00000
55 -6.2170 1.00000
56 -6.2134 1.00000
57 -6.2120 1.00000
58 -6.2078 1.00000
59 -6.1460 1.00000
60 -6.0180 1.00000
61 -6.0131 1.00000
62 -6.0109 1.00000
63 -6.0087 1.00000
64 -6.0029 1.00000
65 -5.9598 1.00000
66 -5.8930 1.00000
67 -5.8913 1.00000
68 -5.8890 1.00000
69 -5.8858 1.00000
70 -5.8851 1.00000
71 -5.8658 1.00000
72 -5.5437 1.00000
73 -5.5436 1.00000
74 -5.5409 1.00000
75 -5.5396 1.00000
76 -5.5365 1.00000
77 -5.5342 1.00000
78 -5.4910 1.00000
79 -5.4575 1.00000
80 -5.4531 1.00000
81 -5.4483 1.00000
82 -5.3888 1.00000
83 -5.3854 1.00000
84 -5.3829 1.00000
85 -5.3823 1.00000
86 -5.3821 1.00000
87 -5.3529 1.00000
88 -5.3455 1.00000
89 -5.3430 1.00000
90 -5.3410 1.00000
91 -5.3389 1.00000
92 -5.3356 1.00000
93 -5.3347 1.00000
94 -5.1835 1.00000
95 -4.9672 1.00000
96 -4.9467 1.00000
97 -4.9367 1.00000
98 -4.9321 1.00000
99 -4.9310 1.00000
100 -4.9252 1.00000
101 -4.8928 1.00000
102 -4.8795 1.00000
103 -4.8783 1.00000
104 -4.8747 1.00000
105 -4.8733 1.00000
106 -4.8706 1.00000
107 -4.8687 1.00000
108 -4.8678 1.00000
109 -4.8642 1.00000
110 -4.8634 1.00000
111 -4.8622 1.00000
112 -4.8594 1.00000
113 -4.7448 1.00000
114 -4.7325 1.00000
115 -4.7296 1.00000
116 -4.7267 1.00000
117 -4.7250 1.00000
118 -4.7188 1.00000
119 -4.6174 1.00000
120 -4.4536 1.00000
121 -4.4456 1.00000
122 -4.4427 1.00000
123 -4.4364 1.00000
124 -4.4349 1.00000
125 -4.4326 1.00000
126 -4.4299 1.00000
127 -4.4277 1.00000
128 -4.3499 1.00000
129 -4.3454 1.00000
130 -4.3383 1.00000
131 -4.3011 1.00000
132 -4.2964 1.00000
133 -4.2890 1.00000
134 -4.2778 1.00000
135 -4.2756 1.00000
136 -4.2729 1.00000
137 -4.2725 1.00000
138 -4.2444 1.00000
139 -4.1327 1.00000
140 -4.1281 1.00000
141 -4.1255 1.00000
142 -4.1219 1.00000
143 -4.1196 1.00000
144 -4.1145 1.00000
145 -4.1121 1.00000
146 -4.1111 1.00000
147 -4.0811 1.00000
148 -4.0023 1.00000
149 -4.0004 1.00000
150 -3.9029 1.00000
151 -3.9004 1.00000
152 -3.8971 1.00000
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154 -3.8900 1.00000
155 -3.8826 1.00000
156 -3.8186 1.00000
157 -3.8113 1.00000
158 -3.8093 1.00000
159 -3.6578 1.00000
160 -3.6498 1.00000
161 -3.6467 1.00000
162 -3.6459 1.00000
163 -3.6436 1.00000
164 -3.6355 1.00000
165 -3.5665 1.00000
166 -3.5524 1.00000
167 -3.5519 1.00000
168 -3.5488 1.00000
169 -3.5446 1.00000
170 -3.5323 1.00000
171 -3.5305 1.00000
172 -3.5254 1.00000
173 -3.4827 1.00000
174 -3.4774 1.00000
175 -3.4671 1.00000
176 -3.4652 1.00000
177 -3.4568 1.00000
178 -3.4556 1.00000
179 -3.4548 1.00000
180 -3.4523 1.00000
181 -3.4497 1.00000
182 -3.4483 1.00000
183 -3.4469 1.00000
184 -3.4450 1.00000
185 -3.4437 1.00000
186 -3.4413 1.00000
187 -3.4363 1.00000
188 -3.4346 1.00000
189 -3.4333 1.00000
190 -3.4306 1.00000
191 -3.4288 1.00000
192 -3.4168 1.00000
193 -3.3478 1.00000
194 -3.3199 1.00000
195 -3.3079 1.00000
196 -3.3038 1.00000
197 -3.3007 1.00000
198 -3.2986 1.00000
199 -3.2675 1.00000
200 -3.2535 1.00000
201 -3.2490 1.00000
202 -3.2415 1.00000
203 -3.2313 1.00000
204 -3.2270 1.00000
205 -3.1867 1.00000
206 -3.1711 1.00000
207 -3.1553 1.00000
208 -3.1535 1.00000
209 -3.1368 1.00000
210 -3.1304 1.00000
211 -3.1237 1.00000
212 -3.1111 1.00000
213 -3.1079 1.00000
214 -3.0139 1.00000
215 -2.9245 1.00000
216 -2.7509 1.00000
217 -2.7463 1.00000
218 -2.7445 1.00000
219 -2.7425 1.00000
220 -2.7424 1.00000
221 -2.7372 1.00000
222 -2.6715 1.00000
223 -2.6704 1.00000
224 -2.6670 1.00000
225 -2.6650 1.00000
226 -2.6646 1.00000
227 -2.6613 1.00000
228 -2.6355 1.00000
229 -2.6321 1.00000
230 -2.6296 1.00000
231 -2.5571 1.00000
232 -2.5517 1.00000
233 -2.5272 1.00000
234 -2.4813 1.00000
235 -2.4764 1.00000
236 -2.4727 1.00000
237 -2.4712 1.00000
238 -2.4703 1.00000
239 -2.4614 1.00000
240 -2.3808 1.00000
241 -2.3787 1.00000
242 -2.3697 1.00000
243 -2.3664 1.00000
244 -2.3618 1.00000
245 -2.2729 1.00000
246 -2.2578 1.00000
247 -2.1341 1.00000
248 -2.1056 1.00000
249 -2.0948 1.00000
250 -2.0926 1.00000
251 -2.0782 1.00000
252 -2.0766 1.00000
253 -2.0763 1.00000
254 -2.0314 1.00000
255 -2.0139 1.00000
256 -2.0095 1.00000
257 -1.9941 1.00000
258 -1.9886 1.00000
259 -1.9852 1.00000
260 -1.9833 1.00000
261 -1.9794 1.00000
262 -1.9545 1.00000
263 -1.9534 1.00000
264 -1.9508 1.00000
265 -1.9487 1.00000
266 -1.9478 1.00000
267 -1.9347 1.00000
268 -1.8025 1.00000
269 -1.7913 1.00000
270 -1.7898 1.00000
271 -1.7775 1.00000
272 -1.7653 1.00000
273 -1.7633 1.00000
274 -1.7381 1.00000
275 -1.7231 1.00000
276 -1.7056 1.00000
277 -1.7035 1.00000
278 -1.6994 1.00000
279 -1.6771 1.00000
280 -1.6592 1.00000
281 -1.6549 1.00000
282 -1.6503 1.00000
283 -1.6499 1.00000
284 -1.6443 1.00000
285 -1.6397 1.00000
286 -1.6356 1.00000
287 -1.5161 1.00000
288 -1.5098 1.00000
289 -1.5000 1.00000
290 -1.4979 1.00000
291 -1.4940 1.00000
292 -1.4931 1.00000
293 -1.4671 1.00000
294 -1.3945 1.00000
295 -1.3845 1.00000
296 -1.3810 1.00000
297 -1.2104 1.00000
298 -1.2003 1.00000
299 -1.1887 1.00000
300 -1.0804 1.00000
301 -0.9956 1.00000
302 -0.9857 1.00000
303 -0.9741 1.00000
304 -0.9686 1.00000
305 -0.9674 1.00000
306 -0.9632 1.00000
307 -0.9169 1.00000
308 -0.9149 1.00000
309 -0.8292 1.00000
310 -0.7835 1.00000
311 -0.7701 1.00000
312 -0.7676 1.00000
313 -0.7624 1.00000
314 -0.7611 1.00000
315 -0.7046 1.00000
316 -0.6627 1.00000
317 -0.6590 1.00000
318 -0.5991 1.00001
319 -0.5704 1.00038
320 -0.5640 1.00070
321 -0.5627 1.00079
322 -0.4626 0.91142
323 -0.4531 0.80540
324 -0.4070 0.11404
325 -0.4042 0.08641
326 -0.3946 0.01569
327 -0.3921 0.00310
328 -0.3913 -0.00064
329 -0.3896 -0.00744
330 -0.3875 -0.01486
331 -0.3854 -0.02084
332 -0.3842 -0.02372
333 -0.3833 -0.02554
334 -0.3806 -0.03025
335 -0.3660 -0.03338
336 -0.3441 -0.01487
337 -0.3419 -0.01324
338 -0.3390 -0.01118
339 -0.1926 -0.00000
340 -0.1864 -0.00000
341 -0.1689 -0.00000
342 -0.1648 -0.00000
343 -0.1613 -0.00000
344 -0.1604 -0.00000
345 -0.1574 -0.00000
346 -0.1564 -0.00000
347 -0.1401 -0.00000
348 -0.1385 -0.00000
349 -0.1340 -0.00000
350 -0.1308 -0.00000
351 -0.1294 -0.00000
352 -0.1264 -0.00000
353 -0.0036 -0.00000
354 0.1345 -0.00000
355 0.1363 -0.00000
356 0.1398 -0.00000
357 0.1619 -0.00000
358 0.1629 -0.00000
359 0.1719 -0.00000
360 0.2562 -0.00000
361 0.4975 -0.00000
362 0.5091 -0.00000
363 0.5549 -0.00000
364 1.6206 0.00000
365 1.6218 0.00000
366 1.6239 0.00000
367 1.6253 0.00000
368 1.6268 0.00000
369 1.6279 0.00000
370 1.8232 0.00000
371 1.8835 0.00000
372 1.9303 0.00000
373 1.9516 0.00000
374 1.9581 0.00000
375 1.9650 0.00000
376 1.9730 0.00000
377 1.9810 0.00000
378 2.0967 0.00000
379 2.1400 0.00000
380 2.1471 0.00000
381 2.1547 0.00000
382 2.1631 0.00000
383 2.1691 0.00000
384 2.2113 0.00000
385 2.2917 0.00000
386 2.2987 0.00000
387 2.3251 0.00000
388 2.6090 0.00000
389 2.6406 0.00000
390 2.6482 0.00000
391 2.6992 0.00000
392 3.1957 0.00000
393 3.2631 0.00000
394 3.2750 0.00000
395 3.2876 0.00000
396 3.2973 0.00000
397 3.3779 0.00000
398 3.5722 0.00000
399 4.1233 0.00000
400 4.1509 0.00000
401 4.2807 0.00000
402 4.2971 0.00000
403 4.3765 0.00000
404 4.5604 0.00000
405 5.0099 0.00000
406 5.0446 0.00000
407 5.0817 0.00000
408 5.1021 0.00000
409 5.1493 0.00000
410 5.1612 0.00000
411 5.2074 0.00000
412 5.2765 0.00000
413 5.3719 0.00000
414 5.5305 0.00000
415 5.5952 0.00000
416 5.6271 0.00000
417 5.6611 0.00000
418 5.6877 0.00000
419 5.7554 0.00000
420 5.8032 0.00000
421 5.9065 0.00000
422 6.0076 0.00000
423 6.1453 0.00000
424 6.1583 0.00000
425 6.1906 0.00000
426 6.2157 0.00000
427 6.2990 0.00000
428 6.3062 0.00000
429 6.3484 0.00000
430 6.5762 0.00000
431 6.6103 0.00000
432 6.7234 0.00000
433 6.7766 0.00000
434 6.8498 0.00000
435 6.8608 0.00000
436 6.9100 0.00000
437 6.9345 0.00000
438 6.9475 0.00000
439 6.9813 0.00000
440 7.0251 0.00000
441 7.1211 0.00000
442 7.1631 0.00000
443 7.2819 0.00000
444 7.3891 0.00000
445 7.4784 0.00000
446 7.5287 0.00000
447 7.6104 0.00000
448 7.6568 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.3211 1.00000
2 -21.5897 1.00000
3 -21.1480 1.00000
4 -19.0295 1.00000
5 -11.5174 1.00000
6 -9.8297 1.00000
7 -9.8111 1.00000
8 -9.2194 1.00000
9 -9.1316 1.00000
10 -8.5252 1.00000
11 -8.5225 1.00000
12 -8.4626 1.00000
13 -8.1329 1.00000
14 -7.8170 1.00000
15 -7.6361 1.00000
16 -7.6309 1.00000
17 -7.5035 1.00000
18 -7.3424 1.00000
19 -7.3224 1.00000
20 -7.2982 1.00000
21 -7.2922 1.00000
22 -7.2894 1.00000
23 -7.1411 1.00000
24 -7.1147 1.00000
25 -7.0634 1.00000
26 -7.0368 1.00000
27 -6.9560 1.00000
28 -6.9543 1.00000
29 -6.9142 1.00000
30 -6.8915 1.00000
31 -6.8845 1.00000
32 -6.7894 1.00000
33 -6.7748 1.00000
34 -6.7480 1.00000
35 -6.6751 1.00000
36 -6.6697 1.00000
37 -6.6577 1.00000
38 -6.5657 1.00000
39 -6.5549 1.00000
40 -6.5507 1.00000
41 -6.5310 1.00000
42 -6.5279 1.00000
43 -6.4247 1.00000
44 -6.4203 1.00000
45 -6.4053 1.00000
46 -6.3695 1.00000
47 -6.3140 1.00000
48 -6.3107 1.00000
49 -6.2560 1.00000
50 -6.2467 1.00000
51 -6.2353 1.00000
52 -6.2157 1.00000
53 -6.2034 1.00000
54 -6.1965 1.00000
55 -6.1905 1.00000
56 -6.1680 1.00000
57 -6.1586 1.00000
58 -6.1517 1.00000
59 -6.1442 1.00000
60 -6.1423 1.00000
61 -6.1389 1.00000
62 -6.1379 1.00000
63 -6.0851 1.00000
64 -6.0570 1.00000
65 -6.0448 1.00000
66 -5.9826 1.00000
67 -5.9751 1.00000
68 -5.9201 1.00000
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70 -5.8676 1.00000
71 -5.8097 1.00000
72 -5.8019 1.00000
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74 -5.7756 1.00000
75 -5.7253 1.00000
76 -5.7210 1.00000
77 -5.6047 1.00000
78 -5.6023 1.00000
79 -5.4937 1.00000
80 -5.4910 1.00000
81 -5.4836 1.00000
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83 -5.4308 1.00000
84 -5.3959 1.00000
85 -5.3846 1.00000
86 -5.3689 1.00000
87 -5.2762 1.00000
88 -5.2733 1.00000
89 -5.2607 1.00000
90 -5.2569 1.00000
91 -5.2118 1.00000
92 -5.2070 1.00000
93 -5.2002 1.00000
94 -5.1918 1.00000
95 -5.1712 1.00000
96 -5.1453 1.00000
97 -5.0905 1.00000
98 -5.0853 1.00000
99 -5.0329 1.00000
100 -5.0256 1.00000
101 -4.9842 1.00000
102 -4.9763 1.00000
103 -4.9528 1.00000
104 -4.9467 1.00000
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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) -37.71783
E6 (eV) : -19.9359
E8 (eV) : -17.7819
% E8 : 47.14
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65223 1353.65223 1353.65223
Ewald 387343.58920386478.77965************ -302.64698 190.55076 196.31079
Hartree397416.31249396747.63215************ -170.33156 130.04921 193.64831
E(xc) -2990.47716 -2991.10934 -3009.58345 -0.56344 0.26827 -0.05306
Local ************************802583.28358 449.51796 -311.47018 -393.74641
n-local 312.66392 310.92381 247.26993 -0.62111 0.67960 -1.99507
augment 3335.64113 3336.87221 3449.58880 1.28425 -1.38003 0.53901
Kinetic 9852.97368 9857.87667 10165.07149 27.95633 -11.93029 8.57483
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.68258 -39.59372 -26.65080 0.00520 -0.00374 -0.03762
-------------------------------------------------------------------------------------
Total -67.27806 -72.34732 8.03860 4.60065 -3.23639 3.24077
in kB -34.85387 -37.48003 4.16446 2.38340 -1.67664 1.67890
external pressure = -22.72 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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5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.235E+01 -.847E+00 0.106E+04 0.233E+01 0.878E+00 -.106E+04 0.949E-02 -.231E-01 -.266E+00 0.102E-03 0.640E-04 0.491E-02
-.682E+00 -.334E+01 0.106E+04 0.687E+00 0.333E+01 -.106E+04 -.109E-03 0.419E-02 -.270E+00 0.154E-03 0.122E-04 0.518E-02
0.194E+01 -.177E+00 0.106E+04 -.196E+01 0.170E+00 -.106E+04 -.165E-01 -.125E-01 -.177E+00 0.182E-03 0.514E-04 0.517E-02
0.187E+01 -.110E+01 0.106E+04 -.188E+01 0.106E+01 -.106E+04 0.326E-02 -.227E-01 -.248E+00 0.119E-05 0.197E-04 0.515E-02
-.276E+01 0.218E+01 0.106E+04 0.276E+01 -.217E+01 -.106E+04 0.149E-01 -.280E-01 -.294E+00 -.463E-04 0.265E-03 0.490E-02
-.148E+00 0.130E+01 0.106E+04 0.139E+00 -.128E+01 -.106E+04 0.161E-01 -.135E-01 -.273E+00 -.124E-03 -.729E-04 0.504E-02
0.922E+00 0.302E+01 0.106E+04 -.985E+00 -.299E+01 -.106E+04 0.124E-01 -.147E-01 -.273E+00 0.192E-04 0.469E-04 0.509E-02
-.332E+00 -.121E+01 0.106E+04 0.352E+00 0.122E+01 -.106E+04 -.134E-01 -.874E-02 -.271E+00 0.105E-03 -.160E-03 0.508E-02
0.490E+01 0.147E+02 -.756E+03 -.504E+01 -.146E+02 0.756E+03 0.136E+00 -.111E+00 0.168E+00 0.128E-03 0.250E-04 0.551E-02
0.131E+02 -.911E+01 -.765E+03 -.131E+02 0.906E+01 0.764E+03 -.314E-01 0.922E-01 0.232E+00 0.142E-03 0.113E-03 0.557E-02
0.142E+02 0.945E+01 -.782E+03 -.139E+02 -.927E+01 0.782E+03 -.233E+00 -.153E+00 0.124E+00 0.362E-04 -.531E-04 0.564E-02
0.497E+01 -.384E+01 -.774E+03 -.496E+01 0.382E+01 0.774E+03 -.200E-01 0.720E-02 0.447E+00 -.120E-03 0.392E-04 0.559E-02
-.229E+00 0.138E+02 -.773E+03 0.274E+00 -.138E+02 0.773E+03 -.456E-01 -.258E-01 0.516E+00 -.680E-04 0.785E-04 0.545E-02
-.113E+01 -.219E+01 -.784E+03 0.114E+01 0.219E+01 0.784E+03 -.501E-02 0.704E-02 0.472E+00 -.125E-03 0.875E-06 0.549E-02
0.427E+01 0.928E+01 -.777E+03 -.427E+01 -.929E+01 0.777E+03 -.217E-03 0.637E-02 0.455E+00 -.493E-04 -.135E-03 0.541E-02
0.571E+01 -.555E+01 -.776E+03 -.567E+01 0.556E+01 0.776E+03 -.340E-01 0.250E-02 0.517E+00 0.367E-04 -.787E-04 0.549E-02
-.124E+02 -.760E+01 -.770E+03 0.123E+02 0.759E+01 0.769E+03 0.264E-01 0.214E-03 0.459E+00 -.891E-04 -.157E-04 0.564E-02
-.119E+02 0.107E+02 -.751E+03 0.119E+02 -.108E+02 0.751E+03 0.472E-02 0.341E-01 0.549E+00 -.305E-04 0.119E-03 0.565E-02
-.569E+01 -.116E+02 -.746E+03 0.566E+01 0.116E+02 0.746E+03 0.362E-01 0.742E-03 0.360E+00 0.665E-04 0.875E-04 0.561E-02
-.624E+01 0.474E+01 -.774E+03 0.625E+01 -.477E+01 0.774E+03 -.715E-02 0.336E-01 0.527E+00 -.128E-03 0.110E-03 0.572E-02
-.586E+01 -.112E+02 -.777E+03 0.586E+01 0.111E+02 0.777E+03 -.299E-02 0.357E-01 0.459E+00 -.807E-04 -.123E-04 0.557E-02
-.463E-01 -.908E-01 -.780E+03 0.786E-02 0.109E+00 0.780E+03 0.418E-01 -.186E-01 0.517E+00 0.110E-03 -.188E-03 0.568E-02
0.120E+01 -.153E+02 -.770E+03 -.125E+01 0.153E+02 0.769E+03 0.474E-01 0.146E-01 0.515E+00 0.169E-03 -.132E-03 0.558E-02
-.412E+01 0.446E+01 -.784E+03 0.411E+01 -.445E+01 0.784E+03 0.951E-02 -.369E-02 0.404E+00 0.729E-05 0.498E-04 0.566E-02
-.236E+02 0.359E+02 -.242E+04 0.240E+02 -.361E+02 0.242E+04 -.482E+00 0.187E+00 0.833E+00 0.195E-03 0.158E-03 0.233E-02
0.149E+02 0.746E+02 -.257E+04 -.147E+02 -.749E+02 0.257E+04 -.130E+00 0.301E+00 0.101E+01 0.407E-04 0.122E-03 0.207E-02
0.735E+02 0.488E+02 -.246E+04 -.739E+02 -.493E+02 0.245E+04 0.398E+00 0.684E+00 0.248E+01 0.517E-04 0.102E-03 0.214E-02
-.266E+02 0.606E+02 -.259E+04 0.266E+02 -.606E+02 0.259E+04 0.173E-02 0.295E-01 0.662E+00 0.159E-03 0.223E-03 0.223E-02
0.133E+02 -.896E+02 -.251E+04 -.130E+02 0.902E+02 0.251E+04 -.179E+00 -.540E+00 0.945E+00 0.230E-03 0.514E-04 0.227E-02
0.647E+01 -.238E+02 -.262E+04 -.649E+01 0.238E+02 0.262E+04 0.458E-01 -.258E-01 0.957E+00 0.136E-03 -.133E-04 0.218E-02
0.492E+02 -.445E+02 -.258E+04 -.494E+02 0.448E+02 0.258E+04 0.180E+00 -.253E+00 0.841E+00 -.574E-04 -.216E-04 0.221E-02
0.456E+01 0.915E+01 -.263E+04 -.458E+01 -.917E+01 0.263E+04 0.128E-01 0.235E-01 0.975E+00 0.521E-04 -.156E-03 0.208E-02
0.249E+02 0.321E+02 -.261E+04 -.250E+02 -.324E+02 0.261E+04 0.146E+00 0.292E+00 0.115E+01 -.195E-03 -.107E-03 0.219E-02
0.231E+02 0.119E+02 -.260E+04 -.234E+02 -.119E+02 0.260E+04 0.326E+00 -.974E-04 0.113E+01 -.259E-03 0.135E-04 0.227E-02
-.144E+02 0.178E+02 -.263E+04 0.144E+02 -.178E+02 0.263E+04 -.361E-02 0.236E-02 0.100E+01 -.507E-05 0.126E-03 0.223E-02
-.646E+02 0.148E+02 -.256E+04 0.647E+02 -.148E+02 0.256E+04 -.708E-01 0.346E-02 0.799E+00 0.434E-05 0.770E-04 0.228E-02
-.771E+01 -.772E+01 -.263E+04 0.770E+01 0.766E+01 0.263E+04 -.135E-02 0.631E-01 0.101E+01 -.287E-03 -.292E-03 0.208E-02
-.478E+02 -.685E+02 -.255E+04 0.478E+02 0.684E+02 0.255E+04 -.278E-01 0.770E-01 0.365E+00 0.200E-04 0.219E-04 0.227E-02
-.336E+01 -.406E+02 -.262E+04 0.341E+01 0.406E+02 0.262E+04 -.593E-01 -.617E-02 0.997E+00 0.985E-04 -.156E-03 0.218E-02
-.182E+02 -.244E+02 -.262E+04 0.182E+02 0.244E+02 0.262E+04 0.286E-01 0.299E-02 0.101E+01 -.190E-03 -.159E-03 0.230E-02
-.336E+02 0.806E+02 -.267E+03 0.343E+02 -.818E+02 0.266E+03 -.201E+01 0.440E+01 0.119E+01 -.514E-05 0.693E-04 -.116E-03
-.412E+02 -.665E+02 -.246E+03 0.443E+02 0.716E+02 0.242E+03 -.286E+01 -.505E+01 0.430E+01 -.443E-05 -.151E-04 -.899E-04
-.385E+02 0.100E+02 -.316E+03 0.458E+02 -.108E+02 0.318E+03 -.735E+01 0.525E+00 -.229E+01 0.257E-04 0.249E-04 -.108E-03
0.391E+02 -.836E+02 -.325E+03 -.411E+02 0.900E+02 0.327E+03 0.185E+01 -.720E+01 -.185E+01 0.487E-04 -.339E-04 -.134E-03
0.634E+01 0.172E+02 -.161E+04 -.292E+02 -.176E+02 0.163E+04 0.229E+02 -.300E+01 -.165E+02 0.694E-04 0.127E-03 -.666E-03
0.154E+03 0.451E+02 -.185E+04 -.179E+03 -.763E+02 0.185E+04 0.252E+02 0.319E+02 0.839E+01 0.236E-03 0.114E-03 -.657E-03
-.333E+03 0.455E+02 -.154E+04 0.380E+03 -.489E+02 0.154E+04 -.472E+02 0.415E+01 0.655E+01 -.362E-03 0.204E-03 -.993E-03
0.145E+03 -.218E+03 -.153E+04 -.166E+03 0.247E+03 0.154E+04 0.241E+02 -.314E+02 -.115E+02 0.234E-03 -.196E-03 -.101E-02
0.807E+02 0.152E+03 -.162E+04 -.850E+02 -.164E+03 0.163E+04 0.241E+01 0.150E+02 -.487E+01 -.231E-04 0.238E-03 -.100E-02
-----------------------------------------------------------------------------------------------
-.171E+02 -.987E+01 0.159E+02 0.952E-12 -.540E-12 0.932E-11 0.171E+02 0.987E+01 -.161E+02 0.219E-03 0.530E-03 0.224E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.05474 6.38721 0.01451 -0.006975 0.008719 -0.168883
9.66891 8.78731 0.01431 -0.001061 -0.005506 -0.175680
8.28324 6.38711 0.01462 0.004022 0.006272 -0.163678
6.89733 8.78764 0.01376 -0.000544 0.007148 -0.194235
12.44047 3.98644 0.01453 -0.006536 -0.005059 -0.158293
11.05458 1.58616 0.01377 -0.008824 -0.000858 -0.191898
9.66898 3.98660 0.01391 -0.000238 -0.003207 -0.190118
2.73940 1.58620 0.01445 -0.008090 0.002827 -0.162808
15.21237 8.78786 0.01422 -0.003217 0.015277 -0.177316
13.82645 6.38737 0.01453 -0.005812 0.011975 -0.164105
12.44066 8.78746 0.01403 -0.002531 0.003230 -0.185888
5.51137 6.38725 0.01465 0.001001 0.009254 -0.158337
8.28342 1.58600 0.01400 0.009558 -0.006857 -0.186714
6.89750 3.98659 0.01463 0.006517 -0.001069 -0.157023
5.51156 1.58609 0.01459 0.004450 -0.004971 -0.161431
4.12550 3.98664 0.01416 -0.002420 0.000681 -0.178005
12.44051 7.18653 2.28694 -0.005015 -0.021790 0.131673
11.05508 4.78681 2.28658 0.012270 -0.002737 0.119139
9.66899 7.18684 2.28775 -0.001058 -0.007471 0.165793
13.82779 4.78613 2.28906 0.040382 -0.026375 0.208368
11.05440 9.58723 2.28676 -0.017370 -0.007435 0.128258
4.12535 2.38743 2.28862 -0.005751 0.034950 0.197354
8.28352 9.58746 2.28644 0.015075 0.003706 0.108827
12.44257 2.38732 2.28861 0.074875 0.034033 0.196814
8.28291 4.78708 2.28681 -0.002824 0.008193 0.128643
6.89734 7.18698 2.28688 0.005613 -0.004210 0.135205
5.51033 4.78623 2.28886 -0.034450 -0.019436 0.193435
15.21244 7.18550 2.28741 0.002498 -0.054486 0.142066
9.66937 2.38581 2.28658 0.016611 -0.015696 0.123016
13.82673 9.58760 2.28683 0.007162 0.003983 0.128149
6.89584 2.38688 2.28755 -0.049854 0.017580 0.147303
16.59833 9.58740 2.28651 0.006826 -0.000225 0.117135
5.50489 3.18340 4.55409 -0.005273 -0.003147 0.017623
4.12813 5.57716 4.55803 -0.006065 0.039187 -0.051908
2.75105 3.18636 4.56385 0.071244 0.023200 0.143497
12.44022 5.58082 4.54136 -0.001798 -0.004705 0.048560
6.90195 0.78189 4.53751 -0.001019 0.007824 0.055947
11.05739 7.98118 4.54063 0.003182 0.006850 0.041779
4.12593 0.77756 4.54017 0.004856 0.002337 0.051890
13.82975 7.98273 4.53627 0.005845 0.007016 0.040601
9.66945 5.57845 4.54309 -0.000074 -0.007611 0.049491
8.28750 3.17725 4.53349 -0.001609 -0.009868 0.047213
6.89930 5.58426 4.54316 0.008722 -0.014785 0.031554
11.05776 3.17844 4.53755 -0.003468 0.004942 0.052467
8.28284 7.98131 4.54138 -0.005441 0.004633 0.042544
1.35247 0.78213 4.53612 0.003304 -0.000309 0.053550
5.50973 7.98326 4.53776 -0.002942 0.015297 0.023390
9.67080 0.78109 4.54443 -0.005544 0.001940 0.051445
6.92256 3.96799 6.81796 -0.005454 0.014858 -0.092678
5.51964 1.55303 6.83553 -0.006882 0.031944 0.019017
4.12297 3.96731 6.88816 0.040526 0.154090 0.007663
8.28848 1.56974 6.85341 0.003400 0.024301 0.028783
5.52250 6.39387 6.83782 0.076581 0.060659 -0.149683
15.21208 8.77942 6.84343 0.019795 -0.013754 -0.000647
13.81372 6.38792 6.83558 0.000653 0.022813 -0.069746
12.44289 8.77337 6.84344 0.003047 0.003654 -0.021676
2.73392 1.55532 6.83754 0.006296 0.009840 0.021678
12.42477 3.97443 6.84044 0.004132 0.002565 0.003451
11.05621 1.57243 6.84605 -0.007733 0.001805 -0.022514
9.67632 3.97265 6.85039 -0.011226 0.006449 -0.004666
9.67148 8.76864 6.84451 -0.005840 -0.000664 -0.021452
8.29337 6.37604 6.85662 -0.046438 -0.024033 0.070395
6.90141 8.77550 6.84228 -0.015243 -0.024812 -0.015256
11.05388 6.37504 6.84705 -0.009638 -0.003028 -0.024541
7.56846 3.42662 9.49974 -1.320740 3.226914 0.313291
7.51700 5.10328 9.19084 0.230430 0.070547 0.021400
5.35004 4.39195 9.40759 -0.047462 -0.270967 -0.254440
4.17916 5.38488 9.35320 -0.161850 -0.779029 -0.393518
7.10294 4.40748 9.79107 -0.025156 -3.364125 -4.077109
4.40122 4.43965 9.11856 -0.185319 0.746629 0.756748
8.70440 4.23020 11.42963 0.177880 0.733492 1.389963
6.39188 5.57051 11.99290 3.027215 -3.038157 -1.103881
7.25056 4.29465 11.62821 -1.849183 2.354766 3.323013
-----------------------------------------------------------------------------------
total drift: 0.000264 0.000196 0.000926
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.5006391949 eV
energy without entropy= -453.5020744757 energy(sigma->0) = -453.50111762
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.217 7.203 7.796
2 0.376 0.217 7.203 7.796
3 0.376 0.217 7.203 7.796
4 0.376 0.217 7.204 7.797
5 0.376 0.217 7.203 7.796
6 0.376 0.216 7.205 7.798
7 0.376 0.217 7.204 7.796
8 0.376 0.217 7.204 7.796
9 0.376 0.216 7.205 7.797
10 0.376 0.217 7.204 7.796
11 0.376 0.217 7.204 7.796
12 0.376 0.217 7.203 7.796
13 0.376 0.216 7.205 7.797
14 0.376 0.217 7.203 7.796
15 0.376 0.217 7.204 7.796
16 0.377 0.216 7.204 7.797
17 0.367 0.276 7.198 7.841
18 0.367 0.276 7.199 7.842
19 0.367 0.276 7.198 7.841
20 0.366 0.275 7.199 7.840
21 0.367 0.276 7.198 7.841
22 0.366 0.275 7.199 7.840
23 0.367 0.276 7.199 7.842
24 0.366 0.275 7.201 7.842
25 0.367 0.276 7.198 7.841
26 0.367 0.276 7.198 7.842
27 0.366 0.275 7.199 7.840
28 0.366 0.276 7.201 7.842
29 0.367 0.277 7.196 7.841
30 0.367 0.277 7.197 7.841
31 0.366 0.276 7.201 7.843
32 0.367 0.277 7.197 7.841
33 0.365 0.273 7.197 7.835
34 0.365 0.272 7.199 7.836
35 0.366 0.274 7.189 7.830
36 0.365 0.273 7.198 7.836
37 0.365 0.273 7.199 7.837
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.273 7.198 7.837
41 0.365 0.272 7.198 7.835
42 0.366 0.273 7.198 7.838
43 0.366 0.273 7.199 7.837
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.199 7.836
46 0.366 0.273 7.197 7.836
47 0.366 0.273 7.198 7.837
48 0.366 0.273 7.199 7.838
49 0.377 0.221 7.218 7.816
50 0.375 0.213 7.208 7.796
51 0.352 0.230 7.176 7.758
52 0.376 0.216 7.203 7.794
53 0.373 0.212 7.218 7.804
54 0.375 0.215 7.202 7.792
55 0.376 0.214 7.211 7.801
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.206 7.793
58 0.374 0.213 7.207 7.794
59 0.375 0.214 7.202 7.791
60 0.376 0.217 7.202 7.795
61 0.376 0.215 7.200 7.792
62 0.377 0.218 7.204 7.799
63 0.376 0.215 7.200 7.791
64 0.376 0.215 7.200 7.791
65 0.953 0.421 0.233 1.608
66 1.097 0.596 0.324 2.017
67 1.151 0.677 0.342 2.170
68 1.139 0.589 0.332 2.061
69 0.151 0.635 0.000 0.786
70 0.147 0.638 0.000 0.785
71 0.154 0.625 0.000 0.780
72 0.156 0.610 0.000 0.766
73 0.527 0.666 0.100 1.293
--------------------------------------------------
tot 29.19 21.16 462.19 512.54
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): 5958.421
User time (sec): 4964.965
System time (sec): 993.456
Elapsed time (sec): 5961.156
Maximum memory used (kb): 203732.
Average memory used (kb): N/A
Minor page faults: 634677
Major page faults: 9
Voluntary context switches: 3419