iterations/neb0_image01_iter7_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.17 03:50:03
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 0.001- 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 0.165 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 0.001- 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 31 2.77 18 2.77 27 2.77
29 2.77 3 2.78 14 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 2.78 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 2.78 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 47 2.77 20 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 57 2.79 35 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 0.166 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 1.13 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 0.096 0.561 0.322- 70 1.00 67 1.54
69 0.411 0.459 0.337- 66 1.01 65 1.13
70 0.166 0.462 0.314- 67 0.99 68 1.00
71 0.565 0.441 0.393-
72 0.286 0.581 0.413-
73 0.431 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)
0.664487390 0.665228230 0.000503600
0.414503720 0.915199790 0.000496870
0.414511680 0.665217780 0.000507040
0.164500380 0.915232820 0.000478360
0.914494990 0.415188960 0.000503640
0.914486820 0.165199790 0.000478660
0.664507620 0.415205200 0.000483380
0.164484530 0.165203340 0.000501280
0.914476800 0.915255610 0.000493590
0.914477480 0.665244390 0.000503880
0.664498870 0.915214030 0.000487310
0.164491540 0.665232110 0.000507820
0.664544990 0.165183450 0.000486200
0.414530070 0.415204060 0.000507250
0.414528070 0.165192900 0.000505900
0.164503440 0.415208870 0.000491560
0.747853290 0.748479820 0.078714260
0.747857270 0.498547160 0.078702280
0.497855500 0.748510470 0.078741080
0.997978820 0.498478180 0.078785270
0.497816470 0.998510710 0.078707980
0.247769280 0.248649060 0.078770520
0.247878090 0.998534500 0.078697720
0.997954320 0.248637280 0.078770040
0.497804510 0.498574680 0.078709930
0.247854500 0.748524840 0.078712210
0.247772400 0.498488430 0.078778700
0.997923490 0.748374600 0.078730260
0.747902480 0.248483910 0.078702190
0.747849950 0.998548480 0.078710750
0.497689610 0.248593210 0.078735040
0.997848540 0.998528570 0.078699830
0.330747910 0.331551750 0.156753090
0.081915940 0.580858430 0.156890590
0.082202740 0.331857860 0.157085610
0.831444820 0.581243670 0.156314370
0.581817150 0.081433520 0.156181450
0.581719970 0.831240340 0.156289310
0.331653880 0.080983260 0.156273200
0.831696300 0.831400970 0.156139360
0.581654030 0.580997160 0.156373740
0.582049800 0.330912230 0.156043220
0.331492440 0.581602800 0.156376400
0.831856540 0.331034690 0.156182950
0.331458680 0.831253570 0.156315090
0.081259710 0.081459210 0.156133850
0.081232380 0.831455930 0.156191140
0.831599670 0.081350680 0.156420010
0.417760850 0.413265620 0.234681290
0.416981880 0.161745480 0.235281880
0.165284880 0.413182200 0.237093100
0.665850420 0.163487100 0.235897290
0.165147640 0.665917680 0.235365350
0.914888710 0.914377730 0.235554260
0.913300840 0.665300960 0.235286100
0.665433410 0.913746460 0.235555330
0.165598540 0.161986130 0.235350870
0.913703760 0.413937170 0.235451150
0.915349410 0.163769150 0.235645220
0.665896390 0.413752230 0.235794030
0.415709100 0.913254270 0.235592000
0.416003930 0.664067460 0.236006410
0.165500290 0.913971390 0.235515360
0.665043280 0.663961460 0.235679650
0.504416990 0.356617900 0.326982140
0.412229100 0.531526900 0.316342740
0.253882690 0.457429860 0.323826730
0.096420470 0.560982800 0.321961190
0.410981590 0.459271540 0.337129050
0.165860430 0.462199180 0.313831150
0.564913070 0.440545220 0.393382240
0.285683450 0.580831100 0.412883300
0.430884180 0.446681120 0.400125770
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)
0.66448739 0.66522823 0.00050360
0.41450372 0.91519979 0.00049687
0.41451168 0.66521778 0.00050704
0.16450038 0.91523282 0.00047836
0.91449499 0.41518896 0.00050364
0.91448682 0.16519979 0.00047866
0.66450762 0.41520520 0.00048338
0.16448453 0.16520334 0.00050128
0.91447680 0.91525561 0.00049359
0.91447748 0.66524439 0.00050388
0.66449887 0.91521403 0.00048731
0.16449154 0.66523211 0.00050782
0.66454499 0.16518345 0.00048620
0.41453007 0.41520406 0.00050725
0.41452807 0.16519290 0.00050590
0.16450344 0.41520887 0.00049156
0.74785329 0.74847982 0.07871426
0.74785727 0.49854716 0.07870228
0.49785550 0.74851047 0.07874108
0.99797882 0.49847818 0.07878527
0.49781647 0.99851071 0.07870798
0.24776928 0.24864906 0.07877052
0.24787809 0.99853450 0.07869772
0.99795432 0.24863728 0.07877004
0.49780451 0.49857468 0.07870993
0.24785450 0.74852484 0.07871221
0.24777240 0.49848843 0.07877870
0.99792349 0.74837460 0.07873026
0.74790248 0.24848391 0.07870219
0.74784995 0.99854848 0.07871075
0.49768961 0.24859321 0.07873504
0.99784854 0.99852857 0.07869983
0.33074791 0.33155175 0.15675309
0.08191594 0.58085843 0.15689059
0.08220274 0.33185786 0.15708561
0.83144482 0.58124367 0.15631437
0.58181715 0.08143352 0.15618145
0.58171997 0.83124034 0.15628931
0.33165388 0.08098326 0.15627320
0.83169630 0.83140097 0.15613936
0.58165403 0.58099716 0.15637374
0.58204980 0.33091223 0.15604322
0.33149244 0.58160280 0.15637640
0.83185654 0.33103469 0.15618295
0.33145868 0.83125357 0.15631509
0.08125971 0.08145921 0.15613385
0.08123238 0.83145593 0.15619114
0.83159967 0.08135068 0.15642001
0.41776085 0.41326562 0.23468129
0.41698188 0.16174548 0.23528188
0.16528488 0.41318220 0.23709310
0.66585042 0.16348710 0.23589729
0.16514764 0.66591768 0.23536535
0.91488871 0.91437773 0.23555426
0.91330084 0.66530096 0.23528610
0.66543341 0.91374646 0.23555533
0.16559854 0.16198613 0.23535087
0.91370376 0.41393717 0.23545115
0.91534941 0.16376915 0.23564522
0.66589639 0.41375223 0.23579403
0.41570910 0.91325427 0.23559200
0.41600393 0.66406746 0.23600641
0.16550029 0.91397139 0.23551536
0.66504328 0.66396146 0.23567965
0.50441699 0.35661790 0.32698214
0.41222910 0.53152690 0.31634274
0.25388269 0.45742986 0.32382673
0.09642047 0.56098280 0.32196119
0.41098159 0.45927154 0.33712905
0.16586043 0.46219918 0.31383115
0.56491307 0.44054522 0.39338224
0.28568345 0.58083110 0.41288330
0.43088418 0.44668112 0.40012577
position of ions in cartesian coordinates (Angst):
11.05476424 6.38721333 0.01463079
9.66892515 8.78732446 0.01443527
8.28325070 6.38711299 0.01473073
6.89734631 8.78764160 0.01389751
12.44049329 3.98645208 0.01463196
11.05460032 1.58617186 0.01390623
9.66899843 3.98660801 0.01404335
2.73941988 1.58620595 0.01456339
15.21238594 8.78786042 0.01433998
13.82646886 6.38736849 0.01463893
12.44067522 8.78746119 0.01415753
5.51138194 6.38725058 0.01475340
8.28342976 1.58601497 0.01412528
6.89751611 3.98659706 0.01473684
5.51156964 1.58610571 0.01469761
4.12552262 3.98664324 0.01428100
12.44053461 7.18655654 2.28683901
11.05508960 4.78681890 2.28649096
9.66900410 7.18685082 2.28761820
13.82777974 4.78615659 2.28890202
11.05443514 9.58723733 2.28665656
4.12536670 2.38741310 2.28847350
8.28352528 9.58746575 2.28635848
12.44252765 2.38729999 2.28845956
8.28293230 4.78708314 2.28671321
6.89734777 7.18698880 2.28677945
5.51037327 4.78625501 2.28871115
15.21245453 7.18554626 2.28730385
9.66937779 2.38582741 2.28648835
13.82674061 9.58759998 2.28673704
6.89589871 2.38687685 2.28744272
16.59833952 9.58740881 2.28641979
5.50490933 3.18340633 4.55405515
4.12815330 5.57713359 4.55804986
2.75101088 3.18634546 4.56371566
12.44024032 5.58083249 4.54130928
6.90197097 0.78188694 4.53744763
11.05740994 7.98118471 4.54058123
4.12593991 0.77756375 4.54011319
13.82976287 7.98272701 4.53622482
9.66946839 5.57846561 4.54303412
8.28752302 3.17726595 4.53343172
6.89930928 5.58428069 4.54311140
11.05778413 3.17844176 4.53749121
8.28286147 7.98131174 4.54133020
1.35248328 0.78213360 4.53606474
5.50974937 7.98325471 4.53772915
9.67082548 0.78109155 4.54437838
6.92258979 3.96798506 6.81805723
5.51966419 1.55300518 6.83550582
4.12295162 3.96718410 6.88812612
8.28849930 1.56972741 6.85338496
5.52245647 6.39383311 6.83793082
15.21208626 8.77943142 6.84341911
13.81373716 6.38791165 6.83562842
12.44290097 8.77337026 6.84345020
2.73393636 1.55531579 6.83751014
12.42478177 3.97443297 6.84042352
11.05623309 1.57243552 6.84606172
9.67634112 3.97265726 6.85038501
9.67150418 8.76864448 6.84451555
8.29341838 6.37606815 6.85655516
6.90143953 8.77552994 6.84228897
11.05390506 6.37505039 6.84706199
7.56931394 3.42407989 9.49961943
7.51683529 5.10347509 9.19051921
5.35051132 4.39202963 9.40794717
4.17878401 5.38629700 9.35374873
7.10246032 4.40971259 9.79441163
4.40105585 4.43782244 9.11755147
8.70527478 4.22991114 11.42870241
6.38715173 5.57687118 11.99525522
7.25332398 4.28882521 11.62461821
--------------------------------------------------------------------------------------------------------
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) : 0.4221144E+04 (-0.2538185E+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] -14404.065520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010662 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64156363
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -402225.13838831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.94256809
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00005298
eigenvalues EBANDS = 2471.69655883
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4221.14368844 eV
energy without entropy = 4221.14374142 energy(sigma->0) = 4221.14370610
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4323648E+04 (-0.3925717E+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] -14404.065520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010662 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64156363
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -402225.13838831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.94256809
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00130463
eigenvalues EBANDS = -1851.95066022
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.50478226 eV
energy without entropy = -102.50347763 energy(sigma->0) = -102.50434739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10272
total energy-change (2. order) :-0.3225749E+03 (-0.3016994E+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] -14404.065520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010662 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64156363
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -402225.13838831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.94256809
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01255318
eigenvalues EBANDS = -2174.53936944
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.07963366 eV
energy without entropy = -425.09218685 energy(sigma->0) = -425.08381806
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.8595622E+01 (-0.8479272E+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] -14404.065520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010662 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64156363
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -402225.13838831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.94256809
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01551903
eigenvalues EBANDS = -2183.13795710
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.67525548 eV
energy without entropy = -433.69077451 energy(sigma->0) = -433.68042849
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11048
total energy-change (2. order) :-0.2889314E+00 (-0.2880793E+00)
number of electron 674.0000010 magnetization 69.7961370
augmentation part 188.6816925 magnetization 54.5665552
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.000138 electrons x Angstroem
Tr[quadrupol] -14404.065520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99271E+01 rms(broyden)= 0.99268E+01
rms(prec ) = 0.99947E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64156363
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -402225.13838831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.94256809
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01559097
eigenvalues EBANDS = -2183.42696040
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.96418684 eV
energy without entropy = -433.97977781 energy(sigma->0) = -433.96938383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9685
total energy-change (2. order) : 0.5586684E+02 (-0.1095150E+02)
number of electron 674.0000011 magnetization 66.6914518
augmentation part 198.7243093 magnetization 48.3183985
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.283106 electrons x Angstroem
Tr[quadrupol] -14394.280618
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002345 eV
added-field ion interaction 14.327860 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68212E+01 rms(broyden)= 0.68207E+01
rms(prec ) = 0.70988E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9987
0.9987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.97774025
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401473.25960798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.05013425
PAW double counting = 52041.87647462 -50333.25646304
entropy T*S EENTRO = 0.00664133
eigenvalues EBANDS = -2811.64178609
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.09735118 eV
energy without entropy = -378.10399251 energy(sigma->0) = -378.09956496
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10471
total energy-change (2. order) :-0.2305521E+03 (-0.2314495E+02)
number of electron 674.0000010 magnetization 64.7895171
augmentation part 188.1390565 magnetization 46.6800179
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -4.286671 electrons x Angstroem
Tr[quadrupol] -14409.551249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.537580 eV
added-field ion interaction -165.786812 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12343E+02 rms(broyden)= 0.12343E+02
rms(prec ) = 0.15240E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7270
1.2287 0.2253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1187.32783326
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -402287.09369321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.30907016
PAW double counting = 56681.95881797 -55015.00774791
entropy T*S EENTRO = 0.00147779
eigenvalues EBANDS = -1991.29471784
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -608.64944431 eV
energy without entropy = -608.65092210 energy(sigma->0) = -608.64993691
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10262
total energy-change (2. order) : 0.1064443E+03 (-0.9664800E+01)
number of electron 674.0000011 magnetization 62.5746467
augmentation part 197.6517475 magnetization 49.0915959
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 3.147802 electrons x Angstroem
Tr[quadrupol] -14414.200839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.289880 eV
added-field ion interaction 140.524849 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87852E+01 rms(broyden)= 0.87848E+01
rms(prec ) = 0.10581E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7142
1.5630 0.4079 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1493.88719453
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401910.39701706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.78958704
PAW double counting = 59122.77280470 -57483.50142705
entropy T*S EENTRO = -0.00371003
eigenvalues EBANDS = -2541.90208521
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -502.20513762 eV
energy without entropy = -502.20142759 energy(sigma->0) = -502.20390094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10277
total energy-change (2. order) : 0.1030805E+03 (-0.6328347E+01)
number of electron 674.0000010 magnetization 60.3663595
augmentation part 201.7818342 magnetization 47.9277278
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.258082 electrons x Angstroem
Tr[quadrupol] -14392.100792
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001949 eV
added-field ion interaction -8.441286 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48197E+01 rms(broyden)= 0.48192E+01
rms(prec ) = 0.62169E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7425
1.8475 0.6256 0.3623 0.1345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.20899036
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401385.89112661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.43548222
PAW double counting = 61201.62951579 -59584.85336452
entropy T*S EENTRO = 0.01374874
eigenvalues EBANDS = -2794.81739674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.12463528 eV
energy without entropy = -399.13838401 energy(sigma->0) = -399.12921819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10099
total energy-change (2. order) : 0.1047365E+02 (-0.2362872E+01)
number of electron 674.0000011 magnetization 58.7059131
augmentation part 201.2138925 magnetization 42.6880632
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.873992 electrons x Angstroem
Tr[quadrupol] -14405.148166
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022347 eV
added-field ion interaction 28.586264 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41934E+01 rms(broyden)= 0.41931E+01
rms(prec ) = 0.54282E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7306
2.1015 0.7163 0.3525 0.3525 0.1300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.21614289
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401698.37798025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.60609021
PAW double counting = 61511.08308028 -59891.32654582
entropy T*S EENTRO = -0.01156051
eigenvalues EBANDS = -2513.98972337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.65098108 eV
energy without entropy = -388.63942057 energy(sigma->0) = -388.64712758
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10021
total energy-change (2. order) : 0.1153949E+02 (-0.1338589E+01)
number of electron 674.0000011 magnetization 57.1015363
augmentation part 201.1721736 magnetization 40.2729121
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.317220 electrons x Angstroem
Tr[quadrupol] -14399.148443
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002944 eV
added-field ion interaction -9.429077 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25379E+01 rms(broyden)= 0.25376E+01
rms(prec ) = 0.31690E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6989
2.0850 0.7191 0.7191 0.1277 0.2712 0.2712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.22020414
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401631.63897684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.51735631
PAW double counting = 62115.80762104 -60500.81229266
entropy T*S EENTRO = 0.02614049
eigenvalues EBANDS = -2526.38105929
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.11149134 eV
energy without entropy = -377.13763184 energy(sigma->0) = -377.12020484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9771
total energy-change (2. order) : 0.1731598E+01 (-0.3213554E+00)
number of electron 674.0000011 magnetization 56.3029978
augmentation part 200.5363186 magnetization 40.4168632
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.440329 electrons x Angstroem
Tr[quadrupol] -14403.206958
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005672 eV
added-field ion interaction 13.088385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16409E+01 rms(broyden)= 0.16408E+01
rms(prec ) = 0.18399E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6676
1.8984 0.8485 0.8485 0.3481 0.3481 0.2537 0.1275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.73493793
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401740.71854951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.61386516
PAW double counting = 62012.82084313 -60394.44939315
entropy T*S EENTRO = -0.00288020
eigenvalues EBANDS = -2440.52823190
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.37989306 eV
energy without entropy = -375.37701286 energy(sigma->0) = -375.37893300
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10239
total energy-change (2. order) : 0.7346005E+00 (-0.1516538E+00)
number of electron 674.0000011 magnetization 55.1348972
augmentation part 200.5753362 magnetization 38.7044582
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.324819 electrons x Angstroem
Tr[quadrupol] -14402.155797
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003087 eV
added-field ion interaction 7.716673 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11813E+01 rms(broyden)= 0.11813E+01
rms(prec ) = 0.12493E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6501
1.9508 0.8657 0.8657 0.5123 0.3209 0.3209 0.1275 0.2370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.36581210
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401715.04755546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.06615666
PAW double counting = 61708.49674841 -60086.86042759
entropy T*S EENTRO = -0.00831320
eigenvalues EBANDS = -2463.80722893
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.64529254 eV
energy without entropy = -374.63697935 energy(sigma->0) = -374.64252148
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10272
total energy-change (2. order) :-0.2703087E+01 (-0.6951856E-01)
number of electron 674.0000011 magnetization 52.7386958
augmentation part 200.6712209 magnetization 36.7269681
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.398525 electrons x Angstroem
Tr[quadrupol] -14401.125798
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004646 eV
added-field ion interaction 10.656744 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10318E+01 rms(broyden)= 0.10318E+01
rms(prec ) = 0.10820E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7043
2.1389 1.0533 1.0533 0.7276 0.1275 0.3561 0.3561 0.2415 0.2839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.30432309
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401688.70024133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.69254245
PAW double counting = 61748.07887028 -60126.85562992
entropy T*S EENTRO = -0.00544912
eigenvalues EBANDS = -2493.01231020
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.34837926 eV
energy without entropy = -377.34293014 energy(sigma->0) = -377.34656289
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10366
total energy-change (2. order) :-0.3297351E+01 (-0.5898648E-01)
number of electron 674.0000011 magnetization 49.0226551
augmentation part 200.8250868 magnetization 33.3930663
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.597108 electrons x Angstroem
Tr[quadrupol] -14400.036988
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010431 eV
added-field ion interaction 17.748502 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89969E+00 rms(broyden)= 0.89966E+00
rms(prec ) = 0.93183E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7381
2.2540 1.2089 1.2089 0.8611 0.5379 0.1275 0.3433 0.3433 0.2746 0.2211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.39029643
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401663.95035147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.07812971
PAW double counting = 62013.57498447 -60394.95066767
entropy T*S EENTRO = -0.01095442
eigenvalues EBANDS = -2522.92668286
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.64573034 eV
energy without entropy = -380.63477592 energy(sigma->0) = -380.64207887
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11448
total energy-change (2. order) :-0.5780990E+01 (-0.1237644E+00)
number of electron 674.0000011 magnetization 48.0901605
augmentation part 201.0165456 magnetization 32.8451487
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.667505 electrons x Angstroem
Tr[quadrupol] -14399.333308
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013035 eV
added-field ion interaction 21.832569 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12432E+01 rms(broyden)= 0.12419E+01
rms(prec ) = 0.13261E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6899
2.2150 1.1817 1.1817 0.9795 0.4489 0.4489 0.3018 0.3018 0.1275 0.2185
0.1840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.47175888
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401663.60166295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.59814942
PAW double counting = 62056.36467052 -60437.62940502
entropy T*S EENTRO = -0.00065601
eigenvalues EBANDS = -2529.77909116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.42672083 eV
energy without entropy = -386.42606482 energy(sigma->0) = -386.42650216
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10335
total energy-change (2. order) : 0.4592734E+00 (-0.3897862E-01)
number of electron 674.0000011 magnetization 44.8630128
augmentation part 200.5058380 magnetization 29.8340022
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.535087 electrons x Angstroem
Tr[quadrupol] -14400.394883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008376 eV
added-field ion interaction 19.097977 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81366E+00 rms(broyden)= 0.81243E+00
rms(prec ) = 0.92622E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7096
1.9243 1.9243 0.9817 0.9817 0.7316 0.4979 0.3287 0.3287 0.1275 0.2404
0.2404 0.2077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.74182600
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401698.60456520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.32267990
PAW double counting = 61984.00922415 -60364.37821623
entropy T*S EENTRO = -0.00205152
eigenvalues EBANDS = -2493.20586000
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.96744741 eV
energy without entropy = -385.96539589 energy(sigma->0) = -385.96676357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12037
total energy-change (2. order) :-0.5392347E+01 (-0.1394227E+00)
number of electron 674.0000011 magnetization 41.3976752
augmentation part 200.2393488 magnetization 27.3924332
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.656363 electrons x Angstroem
Tr[quadrupol] -14401.588660
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012604 eV
added-field ion interaction 37.134870 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61605E+00 rms(broyden)= 0.61599E+00
rms(prec ) = 0.65193E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7639
2.2541 2.2541 0.9917 0.9917 0.7695 0.7695 0.3890 0.1275 0.3068 0.3068
0.2772 0.2772 0.2157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.77449189
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401723.96590089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.91113861
PAW double counting = 61830.43213393 -60209.00450910
entropy T*S EENTRO = -0.01163461
eigenvalues EBANDS = -2489.64502944
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.35979414 eV
energy without entropy = -391.34815953 energy(sigma->0) = -391.35591594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12280
total energy-change (2. order) :-0.4544974E+01 (-0.1362799E+00)
number of electron 674.0000011 magnetization 38.5168760
augmentation part 200.1273401 magnetization 25.7805568
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.633189 electrons x Angstroem
Tr[quadrupol] -14402.181790
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011729 eV
added-field ion interaction 37.712948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60672E+00 rms(broyden)= 0.60670E+00
rms(prec ) = 0.63064E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7712
2.4336 2.4336 1.0496 1.0496 0.7847 0.7847 0.4439 0.1275 0.3116 0.3116
0.3268 0.2620 0.2620 0.2153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.35344385
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401738.66196356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.95450983
PAW double counting = 61670.30245241 -60047.64135547
entropy T*S EENTRO = -0.01801588
eigenvalues EBANDS = -2478.34335520
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.90476854 eV
energy without entropy = -395.88675266 energy(sigma->0) = -395.89876324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11866
total energy-change (2. order) :-0.3154486E+01 (-0.8746517E-01)
number of electron 674.0000011 magnetization 33.8616038
augmentation part 200.0563051 magnetization 22.3129236
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.609381 electrons x Angstroem
Tr[quadrupol] -14402.530064
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010864 eV
added-field ion interaction 30.840460 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54245E+00 rms(broyden)= 0.54243E+00
rms(prec ) = 0.55468E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8247
2.7922 2.7922 1.1699 1.1699 0.8174 0.8174 0.6942 0.1275 0.3733 0.3199
0.3199 0.2869 0.2466 0.2305 0.2131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.48182174
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401750.27786207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.72810382
PAW double counting = 61579.39802019 -59956.19497549
entropy T*S EENTRO = -0.01903288
eigenvalues EBANDS = -2461.32484561
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.05925481 eV
energy without entropy = -399.04022194 energy(sigma->0) = -399.05291052
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12742
total energy-change (2. order) :-0.4431081E+01 (-0.1659532E+00)
number of electron 674.0000011 magnetization 27.9649807
augmentation part 199.9615684 magnetization 18.1991650
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.582178 electrons x Angstroem
Tr[quadrupol] -14402.984762
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009915 eV
added-field ion interaction 24.252698 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59291E+00 rms(broyden)= 0.59289E+00
rms(prec ) = 0.64455E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8747
3.9261 2.5863 1.3057 1.3057 0.8539 0.8539 0.7218 0.1275 0.3769 0.3769
0.3118 0.3118 0.2602 0.2602 0.2131 0.2037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.89500759
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401760.16540436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.56867090
PAW double counting = 61491.08516690 -59867.58422170
entropy T*S EENTRO = -0.01102950
eigenvalues EBANDS = -2446.42804130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.49033599 eV
energy without entropy = -403.47930649 energy(sigma->0) = -403.48665949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13142
total energy-change (2. order) :-0.3550142E+01 (-0.1883642E+00)
number of electron 674.0000011 magnetization 23.5682272
augmentation part 199.8533942 magnetization 16.1614201
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.525461 electrons x Angstroem
Tr[quadrupol] -14403.592234
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008078 eV
added-field ion interaction 20.322170 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60649E+00 rms(broyden)= 0.60647E+00
rms(prec ) = 0.69071E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9048
4.7173 2.5307 1.4042 1.4042 0.8747 0.8747 0.7025 0.4921 0.4401 0.1275
0.3101 0.3101 0.2760 0.2760 0.2347 0.2173 0.1892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.96631734
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401763.50673874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.00790383
PAW double counting = 61413.84804789 -59790.35563154
entropy T*S EENTRO = -0.02807913
eigenvalues EBANDS = -2440.12181292
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.04047779 eV
energy without entropy = -407.01239865 energy(sigma->0) = -407.03111807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11995
total energy-change (2. order) :-0.2067011E+01 (-0.8596632E-01)
number of electron 674.0000011 magnetization 23.4149823
augmentation part 199.8040697 magnetization 18.2220422
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.460123 electrons x Angstroem
Tr[quadrupol] -14403.810769
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006194 eV
added-field ion interaction 16.422418 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60042E+00 rms(broyden)= 0.60041E+00
rms(prec ) = 0.65847E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8674
4.7049 2.4202 1.3582 1.3582 0.8857 0.8857 0.7332 0.3805 0.5294 0.4033
0.1275 0.3124 0.3124 0.2752 0.2752 0.2449 0.2157 0.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.06844979
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401758.17618884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.25880648
PAW double counting = 61376.28081902 -59753.12983212
entropy T*S EENTRO = -0.02769535
eigenvalues EBANDS = -2441.53136307
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.10748861 eV
energy without entropy = -409.07979326 energy(sigma->0) = -409.09825683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10730
total energy-change (2. order) :-0.6996070E+00 (-0.2755422E-02)
number of electron 674.0000011 magnetization 24.2315663
augmentation part 199.8018669 magnetization 19.1263965
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.459640 electrons x Angstroem
Tr[quadrupol] -14403.720662
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006181 eV
added-field ion interaction 15.033764 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59841E+00 rms(broyden)= 0.59840E+00
rms(prec ) = 0.65651E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8406
4.6678 2.3768 1.3606 1.3606 0.8938 0.8938 0.6800 0.7228 0.5467 0.4071
0.1275 0.3128 0.3128 0.2762 0.2762 0.2458 0.2159 0.1919 0.1029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.67980881
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401757.85379338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.56454171
PAW double counting = 61374.23938048 -59751.10558471
entropy T*S EENTRO = -0.02726377
eigenvalues EBANDS = -2440.45370027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.80709565 eV
energy without entropy = -409.77983188 energy(sigma->0) = -409.79800772
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10189
total energy-change (2. order) : 0.1221546E+00 (-0.1519930E-02)
number of electron 674.0000011 magnetization 27.0537454
augmentation part 199.8039854 magnetization 21.4362349
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.460740 electrons x Angstroem
Tr[quadrupol] -14403.611225
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006210 eV
added-field ion interaction 13.695089 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57633E+00 rms(broyden)= 0.57633E+00
rms(prec ) = 0.62982E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9116
5.0996 2.0249 2.1771 1.3766 1.3766 0.9215 0.9215 0.7472 0.5987 0.4244
0.1275 0.3295 0.3295 0.3077 0.3077 0.2616 0.2616 0.2359 0.2154 0.1868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.34110391
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401760.45511172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.66617091
PAW double counting = 61403.22973104 -59780.15054654
entropy T*S EENTRO = -0.03026029
eigenvalues EBANDS = -2436.43554384
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.68494104 eV
energy without entropy = -409.65468075 energy(sigma->0) = -409.67485428
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13654
total energy-change (2. order) : 0.5335790E+00 (-0.1624636E-01)
number of electron 674.0000011 magnetization 30.0624901
augmentation part 199.8301675 magnetization 22.5764568
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.456353 electrons x Angstroem
Tr[quadrupol] -14403.489059
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006093 eV
added-field ion interaction 13.564686 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58304E+00 rms(broyden)= 0.58303E+00
rms(prec ) = 0.63720E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9706
5.7189 3.2467 1.9943 1.3868 1.3868 0.9368 0.9368 0.8889 0.6107 0.4403
0.1275 0.3660 0.3660 0.3148 0.3148 0.2631 0.2631 0.2364 0.2159 0.1910
0.1765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.21081857
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401765.62354300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.31822985
PAW double counting = 61519.97746556 -59897.25698943
entropy T*S EENTRO = -0.02592192
eigenvalues EBANDS = -2430.90093716
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.15136206 eV
energy without entropy = -409.12544014 energy(sigma->0) = -409.14272142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13520
total energy-change (2. order) : 0.7182820E+00 (-0.1350324E-01)
number of electron 674.0000011 magnetization 35.1388740
augmentation part 199.9113269 magnetization 26.0426331
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.465656 electrons x Angstroem
Tr[quadrupol] -14403.237511
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006344 eV
added-field ion interaction 13.841193 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53881E+00 rms(broyden)= 0.53880E+00
rms(prec ) = 0.59490E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0635
5.6700 5.6745 1.8302 1.5115 1.5115 0.9552 0.9552 0.7309 0.7309 0.4859
0.4859 0.4323 0.1275 0.3199 0.3199 0.2923 0.2923 0.2478 0.2478 0.2148
0.1892 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.48707505
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401762.04310174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.24369243
PAW double counting = 61623.66406333 -60001.38806035
entropy T*S EENTRO = -0.01126119
eigenvalues EBANDS = -2434.53500310
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.43308010 eV
energy without entropy = -408.42181891 energy(sigma->0) = -408.42932637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14092
total energy-change (2. order) : 0.1022742E+01 (-0.1917255E-01)
number of electron 674.0000011 magnetization 29.5812986
augmentation part 199.9149944 magnetization 19.1959001
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.459442 electrons x Angstroem
Tr[quadrupol] -14402.989981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006175 eV
added-field ion interaction 12.285681 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69575E+00 rms(broyden)= 0.69574E+00
rms(prec ) = 0.75690E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9760
6.6009 3.2930 1.9046 1.4601 1.4601 0.9510 0.9510 0.8452 0.4514 0.6037
0.6037 0.4465 0.4465 0.1275 0.3203 0.3203 0.2923 0.2923 0.2506 0.2506
0.2149 0.1893 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.93173079
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401764.21267426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.54702134
PAW double counting = 61738.95181838 -60116.89331418
entropy T*S EENTRO = -0.00615070
eigenvalues EBANDS = -2430.87828455
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.41033770 eV
energy without entropy = -407.40418700 energy(sigma->0) = -407.40828746
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13711
total energy-change (2. order) :-0.7413567E+00 (-0.2911914E-01)
number of electron 674.0000011 magnetization 23.2172368
augmentation part 199.9299206 magnetization 14.2420126
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.462303 electrons x Angstroem
Tr[quadrupol] -14403.157297
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006253 eV
added-field ion interaction 13.741525 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56436E+00 rms(broyden)= 0.56436E+00
rms(prec ) = 0.62627E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0517
9.1559 1.6348 1.6348 1.8567 1.5784 1.5784 0.9675 0.9675 0.8318 0.8318
0.6019 0.4317 0.4317 0.1275 0.3202 0.3202 0.3121 0.3121 0.2649 0.2649
0.2411 0.2151 0.1891 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.38749803
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401754.17938634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.65844529
PAW double counting = 61621.42171876 -59999.27026175
entropy T*S EENTRO = -0.01203742
eigenvalues EBANDS = -2442.30718650
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.15169444 eV
energy without entropy = -408.13965702 energy(sigma->0) = -408.14768197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15433
total energy-change (2. order) :-0.1735192E+01 (-0.7327833E-01)
number of electron 674.0000011 magnetization 20.5562737
augmentation part 199.9308369 magnetization 14.0727238
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.431439 electrons x Angstroem
Tr[quadrupol] -14403.110893
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005446 eV
added-field ion interaction 14.111394 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52259E+00 rms(broyden)= 0.52257E+00
rms(prec ) = 0.55709E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1235
11.0585 1.7934 1.7934 1.7916 1.6827 1.6827 0.9832 0.9832 0.8854 0.8854
0.5956 0.4342 0.4342 0.3924 0.1275 0.3169 0.3169 0.3274 0.2737 0.2737
0.2148 0.2401 0.2401 0.1892 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.75817339
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401727.66622075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.71236246
PAW double counting = 61522.51434069 -59900.64304185
entropy T*S EENTRO = -0.02802694
eigenvalues EBANDS = -2468.68398875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.88688628 eV
energy without entropy = -409.85885934 energy(sigma->0) = -409.87754397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13608
total energy-change (2. order) :-0.1190475E+01 (-0.1385033E-01)
number of electron 674.0000011 magnetization 16.5446287
augmentation part 199.9287004 magnetization 11.2611025
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.428362 electrons x Angstroem
Tr[quadrupol] -14402.716358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005368 eV
added-field ion interaction 11.454602 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53020E+00 rms(broyden)= 0.53019E+00
rms(prec ) = 0.55569E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1766
12.8943 1.8239 1.8239 1.7730 1.7730 1.7046 0.9954 0.9954 0.9521 0.9521
0.5952 0.4568 0.4568 0.4475 0.1275 0.3552 0.3165 0.3165 0.2819 0.2819
0.2489 0.2489 0.2148 0.1715 0.1889 0.1941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.10145884
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401709.27534376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.29594564
PAW double counting = 61498.56101926 -59876.91189083
entropy T*S EENTRO = -0.02825811
eigenvalues EBANDS = -2483.96980785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.07736133 eV
energy without entropy = -411.04910323 energy(sigma->0) = -411.06794196
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13180
total energy-change (2. order) :-0.1203724E+01 (-0.1268717E-01)
number of electron 674.0000011 magnetization 11.9746079
augmentation part 199.9404034 magnetization 8.5580881
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.436316 electrons x Angstroem
Tr[quadrupol] -14402.341527
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005569 eV
added-field ion interaction 10.365499 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56399E+00 rms(broyden)= 0.56398E+00
rms(prec ) = 0.58477E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2214
14.8163 1.7392 1.7392 1.8228 1.8228 1.5685 1.1251 1.1251 0.9354 0.9354
0.5195 0.5195 0.5183 0.5183 0.4090 0.1275 0.3188 0.3188 0.2914 0.2914
0.2604 0.2604 0.2426 0.2151 0.1892 0.1723 0.1763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.01215536
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401684.42271396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.78712423
PAW double counting = 61451.15600844 -59829.68402030
entropy T*S EENTRO = -0.01267844
eigenvalues EBANDS = -2507.26647584
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.28108502 eV
energy without entropy = -412.26840658 energy(sigma->0) = -412.27685887
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12696
total energy-change (2. order) :-0.9660784E+00 (-0.1153274E-01)
number of electron 674.0000011 magnetization 9.5467163
augmentation part 199.9712252 magnetization 7.5487966
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.442225 electrons x Angstroem
Tr[quadrupol] -14402.058507
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005721 eV
added-field ion interaction 10.505858 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48230E+00 rms(broyden)= 0.48229E+00
rms(prec ) = 0.50140E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2222
15.8376 1.6456 1.6456 1.7855 1.7855 1.4856 1.2421 1.2421 0.9266 0.9266
0.5626 0.5626 0.5171 0.5171 0.4257 0.3221 0.3221 0.1275 0.2979 0.2979
0.2648 0.2648 0.2415 0.2251 0.2142 0.1891 0.1703 0.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.15236197
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401660.54807692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.56705212
PAW double counting = 61401.76702669 -59780.44090339
entropy T*S EENTRO = 0.00912738
eigenvalues EBANDS = -2530.90326675
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.24716342 eV
energy without entropy = -413.25629080 energy(sigma->0) = -413.25020588
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10716
total energy-change (2. order) :-0.4508992E+00 (-0.2479334E-02)
number of electron 674.0000011 magnetization 8.8205617
augmentation part 199.9802151 magnetization 7.2798711
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.441591 electrons x Angstroem
Tr[quadrupol] -14401.916353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005705 eV
added-field ion interaction 10.490805 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38224E+00 rms(broyden)= 0.38224E+00
rms(prec ) = 0.39938E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2020
16.0770 1.6783 1.6783 1.7882 1.7882 1.4545 1.1751 1.1751 0.9147 0.9147
0.4857 0.4857 0.5469 0.5469 0.4555 0.4555 0.3967 0.1275 0.3174 0.3174
0.2867 0.2867 0.2557 0.2557 0.2424 0.2151 0.1892 0.1722 0.1737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.13732514
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401650.28941389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.02231730
PAW double counting = 61384.57149547 -59763.29054707
entropy T*S EENTRO = 0.01530242
eigenvalues EBANDS = -2541.01405745
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.69806260 eV
energy without entropy = -413.71336502 energy(sigma->0) = -413.70316341
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10298
total energy-change (2. order) :-0.1774433E+00 (-0.7281805E-03)
number of electron 674.0000011 magnetization 7.7409948
augmentation part 199.9916962 magnetization 6.2993594
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.440249 electrons x Angstroem
Tr[quadrupol] -14401.827869
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005670 eV
added-field ion interaction 10.458934 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34540E+00 rms(broyden)= 0.34540E+00
rms(prec ) = 0.36106E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2204
16.5336 1.9075 1.9075 1.8180 1.8180 1.3942 0.9201 0.9201 1.0140 1.0140
0.8988 0.8988 0.5579 0.5579 0.4747 0.4747 0.3906 0.1275 0.3192 0.3192
0.2950 0.2950 0.2640 0.2640 0.2149 0.2414 0.2361 0.1892 0.1716 0.1739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.10548910
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401646.04430106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.81606452
PAW double counting = 61383.93032539 -59762.68412952
entropy T*S EENTRO = 0.01583779
eigenvalues EBANDS = -2545.16430754
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.87550585 eV
energy without entropy = -413.89134364 energy(sigma->0) = -413.88078511
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11056
total energy-change (2. order) :-0.2027355E+00 (-0.1324394E-02)
number of electron 674.0000011 magnetization 4.9723096
augmentation part 200.0067264 magnetization 3.7138965
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.443516 electrons x Angstroem
Tr[quadrupol] -14401.629419
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005755 eV
added-field ion interaction 10.536545 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29303E+00 rms(broyden)= 0.29303E+00
rms(prec ) = 0.30969E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3283
18.8310 2.4907 2.4907 1.9645 1.9645 1.1482 1.1482 1.2364 0.9891 0.9891
0.9159 0.9159 0.6548 0.6548 0.4810 0.4810 0.4595 0.1275 0.3185 0.3185
0.3213 0.2900 0.2900 0.2728 0.2508 0.2433 0.2150 0.1892 0.1806 0.1720
0.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.18301524
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401637.48224063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.55747006
PAW double counting = 61392.76327662 -59771.61201766
entropy T*S EENTRO = 0.01424563
eigenvalues EBANDS = -2553.65150610
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.07824137 eV
energy without entropy = -414.09248700 energy(sigma->0) = -414.08298992
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12903
total energy-change (2. order) :-0.3688535E+00 (-0.4299609E-02)
number of electron 674.0000011 magnetization 3.1595903
augmentation part 200.0522065 magnetization 2.3273053
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.457238 electrons x Angstroem
Tr[quadrupol] -14400.922267
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006116 eV
added-field ion interaction 10.862528 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17305E+00 rms(broyden)= 0.17305E+00
rms(prec ) = 0.18859E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3561
20.1541 2.6305 2.6305 2.0192 2.0192 1.1709 1.1709 1.1969 1.0130 1.0130
0.8962 0.8962 0.7058 0.7058 0.5051 0.5051 0.4044 0.4044 0.1275 0.3182
0.3182 0.3309 0.2878 0.2878 0.2636 0.2512 0.2441 0.2150 0.1892 0.1769
0.1714 0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.50863721
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401607.78759247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.95792288
PAW double counting = 61424.71081872 -59803.91130765
entropy T*S EENTRO = 0.00732503
eigenvalues EBANDS = -2583.08241410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.44709491 eV
energy without entropy = -414.45441994 energy(sigma->0) = -414.44953659
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11615
total energy-change (2. order) :-0.1934396E+00 (-0.1869210E-02)
number of electron 674.0000011 magnetization 2.0600059
augmentation part 200.0804478 magnetization 1.5932534
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.468883 electrons x Angstroem
Tr[quadrupol] -14400.388813
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006432 eV
added-field ion interaction 11.139171 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10904E+00 rms(broyden)= 0.10903E+00
rms(prec ) = 0.12092E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3706
20.9249 2.8130 2.8130 2.0265 2.0265 1.1837 1.1837 1.1700 1.0569 1.0569
0.8950 0.8950 0.7312 0.7312 0.5789 0.5789 0.4489 0.4489 0.1275 0.3187
0.3187 0.3511 0.2951 0.2951 0.2713 0.2713 0.2503 0.2437 0.2150 0.1892
0.1767 0.1716 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.78496453
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401585.94381254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.58138748
PAW double counting = 61439.23409687 -59818.62509162
entropy T*S EENTRO = 0.00416210
eigenvalues EBANDS = -2604.82575679
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.64053449 eV
energy without entropy = -414.64469659 energy(sigma->0) = -414.64192186
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10954
total energy-change (2. order) :-0.1861338E+00 (-0.1052130E-02)
number of electron 674.0000011 magnetization 1.2114211
augmentation part 200.1057666 magnetization 0.9837483
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.483410 electrons x Angstroem
Tr[quadrupol] -14399.892393
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006836 eV
added-field ion interaction 11.484283 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80640E-01 rms(broyden)= 0.80637E-01
rms(prec ) = 0.87053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3839
21.6205 3.0067 3.0067 1.9968 1.9968 1.1939 1.1939 1.1664 1.0880 1.0880
0.9257 0.9257 0.7899 0.7899 0.6439 0.5512 0.5512 0.4431 0.4431 0.1275
0.3185 0.3185 0.3258 0.2901 0.2901 0.2756 0.2642 0.2506 0.2437 0.2150
0.1892 0.1765 0.1715 0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.12967177
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401568.26377973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28192222
PAW double counting = 61448.28670099 -59827.77024330
entropy T*S EENTRO = 0.00222505
eigenvalues EBANDS = -2622.64268080
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.82666832 eV
energy without entropy = -414.82889337 energy(sigma->0) = -414.82741000
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10886
total energy-change (2. order) :-0.8572859E-01 (-0.8257641E-03)
number of electron 674.0000011 magnetization 0.6034730
augmentation part 200.1222824 magnetization 0.5749920
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.501962 electrons x Angstroem
Tr[quadrupol] -14399.892962
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007371 eV
added-field ion interaction 20.911013 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71667E-01 rms(broyden)= 0.71665E-01
rms(prec ) = 0.76463E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4001
22.4644 3.1699 3.1699 1.9039 1.9039 1.1980 1.1980 1.2031 1.2031 1.1704
0.9763 0.9763 0.8878 0.8878 0.6743 0.5947 0.5947 0.4533 0.4533 0.1275
0.3185 0.3185 0.3366 0.3099 0.2895 0.2895 0.2150 0.2634 0.2563 0.2435
0.2435 0.1892 0.1765 0.1715 0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.55586701
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401552.84313552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12156256
PAW double counting = 61451.82184640 -59831.30869100
entropy T*S EENTRO = 0.00106211
eigenvalues EBANDS = -2647.41042394
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.91239690 eV
energy without entropy = -414.91345901 energy(sigma->0) = -414.91275094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10897
total energy-change (2. order) :-0.5417738E-01 (-0.6114164E-03)
number of electron 674.0000011 magnetization -0.0342410
augmentation part 200.1282524 magnetization 0.0711503
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.515725 electrons x Angstroem
Tr[quadrupol] -14399.663029
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007781 eV
added-field ion interaction 24.561835 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76400E-01 rms(broyden)= 0.76399E-01
rms(prec ) = 0.81053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3990
23.1849 3.1960 3.1960 1.6891 1.6891 1.1973 1.1973 1.4179 1.4179 1.1894
0.9727 0.9727 1.0166 1.0166 0.6342 0.6342 0.6397 0.4565 0.4565 0.1275
0.3778 0.3185 0.3185 0.3328 0.2902 0.2902 0.2655 0.2655 0.2503 0.2439
0.2150 0.1892 0.1715 0.1727 0.1766 0.1824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.20627885
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401541.38487934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03638295
PAW double counting = 61449.63361711 -59829.05060855
entropy T*S EENTRO = 0.00211606
eigenvalues EBANDS = -2662.55899685
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.96657428 eV
energy without entropy = -414.96869034 energy(sigma->0) = -414.96727964
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11282
total energy-change (2. order) :-0.7629393E-01 (-0.6866052E-03)
number of electron 674.0000011 magnetization -0.3097856
augmentation part 200.1336619 magnetization -0.0683647
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.527947 electrons x Angstroem
Tr[quadrupol] -14399.104066
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008154 eV
added-field ion interaction 23.568712 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61076E-01 rms(broyden)= 0.61075E-01
rms(prec ) = 0.62414E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4119
23.7679 3.8673 2.5185 2.5185 1.6260 1.6260 1.1963 1.1963 1.1309 1.1309
1.0955 1.0955 0.9611 0.9611 0.6911 0.6911 0.6016 0.4989 0.4677 0.4677
0.1275 0.3185 0.3185 0.3485 0.3225 0.2901 0.2901 0.2637 0.2637 0.2495
0.2435 0.2150 0.1892 0.1764 0.1727 0.1715 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.21278326
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401527.90184816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93838735
PAW double counting = 61443.05340408 -59822.34158238
entropy T*S EENTRO = 0.00163745
eigenvalues EBANDS = -2675.15516531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.04286822 eV
energy without entropy = -415.04450567 energy(sigma->0) = -415.04341403
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11002
total energy-change (2. order) :-0.8623682E-01 (-0.4450481E-03)
number of electron 674.0000011 magnetization -0.3517962
augmentation part 200.1325126 magnetization -0.0753794
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.529971 electrons x Angstroem
Tr[quadrupol] -14398.728294
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008217 eV
added-field ion interaction 22.077841 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56539E-01 rms(broyden)= 0.56539E-01
rms(prec ) = 0.57798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4204
24.0602 4.2685 2.6721 2.6721 1.7081 1.7081 1.1963 1.1963 1.1584 1.1584
1.1334 0.9579 0.9579 0.8501 0.8501 0.8297 0.6582 0.4981 0.4809 0.4809
0.3948 0.1275 0.3185 0.3185 0.3363 0.2899 0.2899 0.2955 0.2619 0.2619
0.2478 0.2444 0.2150 0.1892 0.1765 0.1715 0.1727 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.72184927
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401520.39935101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85439097
PAW double counting = 61434.65282919 -59813.83283382
entropy T*S EENTRO = 0.00226681
eigenvalues EBANDS = -2681.27777193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.12910503 eV
energy without entropy = -415.13137185 energy(sigma->0) = -415.12986064
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12005
total energy-change (2. order) :-0.1365190E+00 (-0.1083750E-02)
number of electron 674.0000011 magnetization -0.0977768
augmentation part 200.1280048 magnetization 0.1391869
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.527130 electrons x Angstroem
Tr[quadrupol] -14398.255088
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008129 eV
added-field ion interaction 20.386725 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45556E-01 rms(broyden)= 0.45556E-01
rms(prec ) = 0.46327E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4260
23.8328 4.5727 2.9398 2.9398 1.6382 1.6382 1.1971 1.1971 1.3437 1.3437
1.2437 0.9719 0.9719 0.9762 0.9762 0.6785 0.6785 0.5627 0.5627 0.4607
0.4607 0.1275 0.3683 0.3185 0.3185 0.3287 0.2906 0.2906 0.2772 0.2150
0.2664 0.2554 0.2439 0.2482 0.1892 0.1765 0.1715 0.1727 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.03082094
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401511.45692540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73397050
PAW double counting = 61426.62681903 -59805.68328648
entropy T*S EENTRO = 0.00221161
eigenvalues EBANDS = -2688.66874975
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.26562408 eV
energy without entropy = -415.26783569 energy(sigma->0) = -415.26636128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12171
total energy-change (2. order) :-0.8723696E-01 (-0.9129028E-03)
number of electron 674.0000011 magnetization 0.0891173
augmentation part 200.1227019 magnetization 0.2245560
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.519832 electrons x Angstroem
Tr[quadrupol] -14397.918180
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007905 eV
added-field ion interaction 18.553498 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35353E-01 rms(broyden)= 0.35352E-01
rms(prec ) = 0.36366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4287
23.6058 5.0866 3.1536 3.1536 1.6214 1.6214 1.5328 1.5328 1.1972 1.1972
1.2051 1.0215 1.0215 0.9650 0.9650 0.7078 0.7078 0.5846 0.5275 0.4708
0.4708 0.4171 0.1275 0.3185 0.3185 0.3327 0.3327 0.2901 0.2901 0.2150
0.2684 0.2684 0.2533 0.2447 0.2462 0.1892 0.1765 0.1715 0.1727 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.19781840
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401506.23751347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65909233
PAW double counting = 61429.74496904 -59808.80060168
entropy T*S EENTRO = 0.00179316
eigenvalues EBANDS = -2692.06793429
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.35286105 eV
energy without entropy = -415.35465420 energy(sigma->0) = -415.35345876
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11859
total energy-change (2. order) :-0.5987096E-01 (-0.7121367E-03)
number of electron 674.0000011 magnetization 0.0463370
augmentation part 200.1209421 magnetization 0.0982472
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.510272 electrons x Angstroem
Tr[quadrupol] -14397.729417
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007617 eV
added-field ion interaction 18.212275 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20967E-01 rms(broyden)= 0.20966E-01
rms(prec ) = 0.21468E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4581
23.5700 6.6059 3.2212 3.2212 1.6393 1.6393 1.6429 1.5874 1.1972 1.1972
1.0872 1.0872 0.9616 0.9616 0.9370 0.9370 0.7558 0.6707 0.6707 0.5164
0.4669 0.4669 0.1275 0.3849 0.3185 0.3185 0.3328 0.3124 0.2900 0.2900
0.2150 0.2665 0.2665 0.2519 0.2442 0.2462 0.1892 0.1765 0.1715 0.1727
0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.85688267
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401502.27608874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59710969
PAW double counting = 61431.87654200 -59810.98261630
entropy T*S EENTRO = 0.00148709
eigenvalues EBANDS = -2695.63556390
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.41273201 eV
energy without entropy = -415.41421910 energy(sigma->0) = -415.41322771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11489
total energy-change (2. order) :-0.6264157E-01 (-0.4275306E-03)
number of electron 674.0000011 magnetization -0.0197376
augmentation part 200.1251668 magnetization 0.0190908
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.500419 electrons x Angstroem
Tr[quadrupol] -14397.571158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007326 eV
added-field ion interaction 17.860615 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18593E-01 rms(broyden)= 0.18592E-01
rms(prec ) = 0.19446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4853
23.6910 8.1395 3.2824 3.2824 1.8966 1.6122 1.6122 1.1972 1.1972 1.3956
1.2622 1.2622 0.9657 0.9657 0.9595 0.9595 0.7290 0.6706 0.6706 0.5058
0.5058 0.4503 0.4503 0.1275 0.3730 0.3185 0.3185 0.3291 0.3084 0.2896
0.2896 0.2150 0.2657 0.2657 0.2519 0.2449 0.2449 0.1892 0.1765 0.1715
0.1727 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.50551470
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401498.02243352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51778044
PAW double counting = 61434.26983462 -59813.45580716
entropy T*S EENTRO = 0.00135855
eigenvalues EBANDS = -2699.44113668
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.47537358 eV
energy without entropy = -415.47673213 energy(sigma->0) = -415.47582643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11437
total energy-change (2. order) :-0.6450241E-01 (-0.2687255E-03)
number of electron 674.0000011 magnetization -0.0235006
augmentation part 200.1273679 magnetization 0.0170231
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.493200 electrons x Angstroem
Tr[quadrupol] -14397.443082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007116 eV
added-field ion interaction 17.602981 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15161E-01 rms(broyden)= 0.15160E-01
rms(prec ) = 0.16198E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5074
23.7212 9.6239 3.3116 3.3116 1.9732 1.5992 1.5992 1.1972 1.1972 1.3641
1.3322 1.3322 0.9664 0.9664 0.9971 0.9971 0.8441 0.6979 0.6979 0.5605
0.5605 0.4612 0.4612 0.3898 0.1275 0.3185 0.3185 0.3292 0.3292 0.2901
0.2901 0.2881 0.2150 0.2651 0.2651 0.2520 0.2448 0.2448 0.1892 0.1765
0.1715 0.1727 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.24809052
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401494.63653256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44136549
PAW double counting = 61435.60667219 -59814.83047589
entropy T*S EENTRO = 0.00124300
eigenvalues EBANDS = -2702.51975422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.53987599 eV
energy without entropy = -415.54111899 energy(sigma->0) = -415.54029032
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11282
total energy-change (2. order) :-0.5877919E-01 (-0.1579705E-03)
number of electron 674.0000011 magnetization -0.0157231
augmentation part 200.1277229 magnetization 0.0150847
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.485812 electrons x Angstroem
Tr[quadrupol] -14397.355904
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006905 eV
added-field ion interaction 17.339285 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11913E-01 rms(broyden)= 0.11912E-01
rms(prec ) = 0.13227E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5150
23.6317 10.6557 3.3261 3.3261 2.1040 1.6077 1.6077 1.1972 1.1972 1.4820
1.4820 1.0735 1.0735 0.9643 0.9643 1.0067 1.0067 0.7123 0.7123 0.5715
0.5715 0.4596 0.4596 0.4660 0.1275 0.3766 0.3185 0.3185 0.3323 0.3115
0.2898 0.2898 0.2150 0.2756 0.2635 0.2635 0.2514 0.2446 0.2446 0.1892
0.1765 0.1715 0.1727 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.98460582
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401492.82954597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38510371
PAW double counting = 61435.45196502 -59814.67918155
entropy T*S EENTRO = 0.00133808
eigenvalues EBANDS = -2704.06245577
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.59865518 eV
energy without entropy = -415.59999327 energy(sigma->0) = -415.59910121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11113
total energy-change (2. order) :-0.3965710E-01 (-0.7395493E-04)
number of electron 674.0000011 magnetization 0.0007990
augmentation part 200.1271389 magnetization 0.0202853
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.479110 electrons x Angstroem
Tr[quadrupol] -14397.316139
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006715 eV
added-field ion interaction 17.100074 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90459E-02 rms(broyden)= 0.90456E-02
rms(prec ) = 0.10577E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5264
23.5177 10.8895 2.2645 2.3555 1.8322 1.8322 1.1907 1.1907 1.6542 1.3090
1.3090 0.9658 0.9658 0.7741 0.6983 0.6983 0.6680 0.6680 0.5853 0.4412
0.4026 0.4026 0.3897 0.1372 0.3454 0.3004 0.3004 0.1897 0.1662 0.1763
0.1716 0.1730 0.3060 0.3060 0.2230 0.2677 0.2418 0.2514 0.2514 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.74558436
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401492.27409911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35104280
PAW double counting = 61434.55152845 -59813.77432440
entropy T*S EENTRO = 0.00128390
eigenvalues EBANDS = -2704.38884376
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.63831228 eV
energy without entropy = -415.63959618 energy(sigma->0) = -415.63874024
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10974
total energy-change (2. order) :-0.1284992E-01 (-0.3834608E-04)
number of electron 674.0000011 magnetization 0.0140459
augmentation part 200.1247761 magnetization 0.0205908
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.474138 electrons x Angstroem
Tr[quadrupol] -14398.193392
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006577 eV
added-field ion interaction 33.898415 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57815E-02 rms(broyden)= 0.57808E-02
rms(prec ) = 0.61877E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5164
23.4053 11.3096 2.5427 2.2711 1.8509 1.8509 1.2014 1.2014 1.7069 1.3739
1.3739 0.9578 0.9578 0.7329 0.7329 0.6566 0.6566 0.6631 0.6631 0.4949
0.4020 0.4020 0.3980 0.1335 0.3576 0.3017 0.3017 0.1665 0.1714 0.1727
0.1764 0.1898 0.3261 0.3028 0.2969 0.2226 0.2671 0.2400 0.2418 0.2478
0.2511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.54406335
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401493.76608106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35019397
PAW double counting = 61430.13978309 -59809.33215239
entropy T*S EENTRO = 0.00142150
eigenvalues EBANDS = -2719.73790613
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.65116220 eV
energy without entropy = -415.65258370 energy(sigma->0) = -415.65163603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8707
total energy-change (2. order) :-0.5159349E-02 (-0.7121260E-05)
number of electron 674.0000011 magnetization -0.0084229
augmentation part 200.1236217 magnetization -0.0065867
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.468854 electrons x Angstroem
Tr[quadrupol] -14398.611545
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006431 eV
added-field ion interaction 41.913893 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76869E-02 rms(broyden)= 0.76865E-02
rms(prec ) = 0.10040E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5205
23.4369 11.6406 2.4854 2.2021 2.2021 1.8994 1.8994 1.1713 1.1713 1.3158
1.3158 1.2253 0.9368 0.9368 0.8631 0.7190 0.7190 0.6366 0.6366 0.5482
0.0910 0.4419 0.4419 0.3781 0.3646 0.2971 0.2971 0.3380 0.1663 0.1718
0.1730 0.1765 0.1892 0.3138 0.2948 0.2948 0.2227 0.2680 0.2407 0.2407
0.2518 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.55968750
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401494.20937101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34931335
PAW double counting = 61430.08074409 -59809.27128574
entropy T*S EENTRO = 0.00140672
eigenvalues EBANDS = -2727.31633193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.65632155 eV
energy without entropy = -415.65772827 energy(sigma->0) = -415.65679045
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8508
total energy-change (2. order) :-0.1038972E-01 (-0.5451030E-05)
number of electron 674.0000011 magnetization -0.0108171
augmentation part 200.1231007 magnetization -0.0022066
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.465208 electrons x Angstroem
Tr[quadrupol] -14397.995953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006331 eV
added-field ion interaction 29.095917 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36742E-02 rms(broyden)= 0.36737E-02
rms(prec ) = 0.44455E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5142
23.4572 11.7825 2.4979 2.4673 2.2076 1.8998 1.8998 1.1731 1.1731 1.5073
1.2952 1.2952 0.9674 0.9674 0.8122 0.7379 0.7379 0.6464 0.6464 0.5777
0.5194 0.0865 0.4056 0.4056 0.4090 0.3690 0.1662 0.1716 0.1729 0.1765
0.1893 0.3009 0.3009 0.3290 0.3079 0.2904 0.2904 0.2211 0.2661 0.2518
0.2472 0.2403 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.74181144
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401494.61570254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33979650
PAW double counting = 61430.91747463 -59810.10568158
entropy T*S EENTRO = 0.00144051
eigenvalues EBANDS = -2714.09536571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.66671126 eV
energy without entropy = -415.66815178 energy(sigma->0) = -415.66719143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7121
total energy-change (2. order) :-0.3333700E-02 (-0.1850144E-05)
number of electron 674.0000011 magnetization -0.0125266
augmentation part 200.1226281 magnetization -0.0032462
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.461457 electrons x Angstroem
Tr[quadrupol] -14397.729344
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006230 eV
added-field ion interaction 23.354101 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33660E-02 rms(broyden)= 0.33658E-02
rms(prec ) = 0.43965E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5114
23.4464 11.9513 2.9728 2.4117 1.9045 1.9045 2.1404 1.1722 1.1722 1.5721
1.3070 1.3070 0.9871 0.9871 0.9101 0.7542 0.7542 0.6465 0.6465 0.6494
0.5767 0.4952 0.0865 0.4071 0.4071 0.3998 0.3604 0.1662 0.1716 0.1728
0.1765 0.1893 0.3009 0.3009 0.3271 0.3083 0.2953 0.2953 0.2213 0.2661
0.2517 0.2474 0.2409 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.00009648
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401495.01574413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33671996
PAW double counting = 61431.22268957 -59810.40921187
entropy T*S EENTRO = 0.00143971
eigenvalues EBANDS = -2707.95555017
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67004496 eV
energy without entropy = -415.67148467 energy(sigma->0) = -415.67052487
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6675
total energy-change (2. order) :-0.1922936E-02 (-0.1118393E-05)
number of electron 674.0000011 magnetization -0.0091011
augmentation part 200.1226146 magnetization -0.0003051
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.459094 electrons x Angstroem
Tr[quadrupol] -14397.597303
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006166 eV
added-field ion interaction 20.494961 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26588E-02 rms(broyden)= 0.26585E-02
rms(prec ) = 0.34706E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4138
17.8376 11.5756 3.1141 2.4511 2.1498 1.3073 1.3073 1.4727 1.4727 1.1045
1.1045 1.0116 0.9685 0.9685 0.6770 0.6770 0.5891 0.5891 0.4523 0.4523
0.4800 0.1283 0.3805 0.3805 0.1659 0.1756 0.1716 0.1732 0.1892 0.3388
0.2549 0.2549 0.3176 0.3002 0.3069 0.2679 0.2537 0.2467 0.2418 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.14102024
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401495.27623437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33540161
PAW double counting = 61431.30845944 -59810.49448002
entropy T*S EENTRO = 0.00143102
eigenvalues EBANDS = -2704.83708132
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67196790 eV
energy without entropy = -415.67339892 energy(sigma->0) = -415.67244491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6521
total energy-change (2. order) :-0.6792139E-03 (-0.8772506E-06)
number of electron 674.0000011 magnetization -0.0281937
augmentation part 200.1229397 magnetization -0.0193786
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.458416 electrons x Angstroem
Tr[quadrupol] -14397.534333
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006148 eV
added-field ion interaction 19.096952 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18708E-02 rms(broyden)= 0.18703E-02
rms(prec ) = 0.20368E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4134
17.8023 11.6310 3.6116 2.4515 2.1401 1.7481 1.7481 1.2373 1.2373 1.1882
0.9865 0.9865 0.9721 0.9721 0.7286 0.6810 0.6810 0.5719 0.5719 0.4524
0.4524 0.1038 0.3921 0.3764 0.3764 0.1660 0.1715 0.1730 0.1759 0.1892
0.3220 0.2562 0.2562 0.3081 0.3003 0.2799 0.2660 0.2527 0.2466 0.2419
0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.74302943
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401495.48026949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33555982
PAW double counting = 61431.70829430 -59810.89308742
entropy T*S EENTRO = 0.00144297
eigenvalues EBANDS = -2703.23713220
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67264711 eV
energy without entropy = -415.67409008 energy(sigma->0) = -415.67312810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6466
total energy-change (2. order) :-0.1169187E-02 (-0.6846294E-06)
number of electron 674.0000011 magnetization -0.0306005
augmentation part 200.1228272 magnetization -0.0189879
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.456465 electrons x Angstroem
Tr[quadrupol] -14397.539794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006096 eV
added-field ion interaction 19.015688 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18973E-02 rms(broyden)= 0.18970E-02
rms(prec ) = 0.19517E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4140
17.8980 11.7918 3.8763 2.4514 2.1544 1.7848 1.7848 1.2354 1.2354 1.2073
1.0739 1.0739 0.9547 0.9547 0.9421 0.6769 0.6769 0.5718 0.5718 0.5179
0.4559 0.4559 0.1034 0.3792 0.3792 0.3590 0.1660 0.1715 0.1730 0.1760
0.1893 0.2570 0.2570 0.3176 0.3068 0.2991 0.2663 0.2558 0.2543 0.2404
0.2460 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.66181807
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401495.68060880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33460152
PAW double counting = 61431.40429536 -59810.58977375
entropy T*S EENTRO = 0.00144419
eigenvalues EBANDS = -2702.95510837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67381630 eV
energy without entropy = -415.67526049 energy(sigma->0) = -415.67429770
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6000
total energy-change (2. order) :-0.5519120E-03 (-0.4353071E-06)
number of electron 674.0000011 magnetization -0.0268184
augmentation part 200.1227842 magnetization -0.0154586
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.455369 electrons x Angstroem
Tr[quadrupol] -14397.471494
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006066 eV
added-field ion interaction 17.611386 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18399E-02 rms(broyden)= 0.18395E-02
rms(prec ) = 0.19619E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4075
18.0428 11.8320 4.1079 2.4518 2.1505 1.6587 1.6587 1.3033 1.3033 1.1657
1.1657 1.2595 1.1355 0.9308 0.9308 0.6781 0.6781 0.6124 0.5964 0.5964
0.4517 0.4517 0.0988 0.3840 0.3840 0.3594 0.1660 0.1716 0.1730 0.1761
0.1894 0.2575 0.2575 0.3205 0.3187 0.2948 0.3048 0.2679 0.2562 0.2402
0.2505 0.2442 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.25754514
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401495.80151345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33484576
PAW double counting = 61431.36749338 -59810.55299844
entropy T*S EENTRO = 0.00143640
eigenvalues EBANDS = -2701.43069248
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67436821 eV
energy without entropy = -415.67580461 energy(sigma->0) = -415.67484701
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4664
total energy-change (2. order) :-0.3776154E-03 (-0.3783369E-06)
number of electron 674.0000011 magnetization -0.0213262
augmentation part 200.1228218 magnetization -0.0113497
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.454927 electrons x Angstroem
Tr[quadrupol] -14397.469739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006055 eV
added-field ion interaction 17.594301 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13932E-02 rms(broyden)= 0.13928E-02
rms(prec ) = 0.14229E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4049
18.0640 11.8482 4.4350 2.4421 2.0498 1.3515 1.3515 1.5373 1.5373 1.7451
1.2490 1.2490 1.1481 0.8460 0.8460 0.8229 0.6828 0.6828 0.5728 0.5728
0.5593 0.4550 0.4550 0.0984 0.3798 0.3682 0.3682 0.1660 0.1715 0.1729
0.1761 0.1893 0.2538 0.2538 0.3182 0.3048 0.3048 0.2871 0.2671 0.2523
0.2523 0.2394 0.2461 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.24047142
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401495.85106453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33520391
PAW double counting = 61431.44210645 -59810.62765651
entropy T*S EENTRO = 0.00144200
eigenvalues EBANDS = -2701.36476406
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67474583 eV
energy without entropy = -415.67618783 energy(sigma->0) = -415.67522649
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5183
total energy-change (2. order) :-0.2400410E-03 (-0.2817035E-06)
number of electron 674.0000011 magnetization -0.0067134
augmentation part 200.1228212 magnetization 0.0015762
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.454564 electrons x Angstroem
Tr[quadrupol] -14397.467439
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006045 eV
added-field ion interaction 17.580248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10459E-02 rms(broyden)= 0.10453E-02
rms(prec ) = 0.10700E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1762
11.0460 6.8137 4.0858 1.8264 1.8264 2.3916 1.9171 1.5930 1.1236 1.1236
1.3146 1.0382 1.0382 0.9133 0.6435 0.6435 0.6161 0.6161 0.5441 0.5441
0.4951 0.0978 0.4036 0.3577 0.3577 0.2004 0.1658 0.1715 0.1729 0.1761
0.3473 0.3198 0.2919 0.2986 0.2789 0.2631 0.2417 0.2465 0.2507 0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.22642804
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401495.88274686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33553139
PAW double counting = 61431.52438358 -59810.71063873
entropy T*S EENTRO = 0.00143953
eigenvalues EBANDS = -2701.31889831
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67498587 eV
energy without entropy = -415.67642540 energy(sigma->0) = -415.67546571
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5720
total energy-change (2. order) :-0.2297405E-03 (-0.4154960E-06)
number of electron 674.0000011 magnetization -0.0149980
augmentation part 200.1226744 magnetization -0.0107435
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.454066 electrons x Angstroem
Tr[quadrupol] -14397.532621
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006032 eV
added-field ion interaction 18.915754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58827E-03 rms(broyden)= 0.58721E-03
rms(prec ) = 0.61021E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1731
11.0510 7.1485 4.1214 2.3994 1.8218 1.8218 1.9291 1.6367 1.4317 1.0954
1.0954 0.9941 0.9941 0.9561 0.6939 0.6939 0.7320 0.6025 0.5454 0.5454
0.5144 0.0998 0.4220 0.1657 0.1715 0.1729 0.1761 0.1997 0.3769 0.3587
0.3587 0.3441 0.3143 0.2943 0.2943 0.2740 0.2630 0.2417 0.2465 0.2508
0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.56194737
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401495.96545776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33660708
PAW double counting = 61431.69121157 -59810.87861369
entropy T*S EENTRO = 0.00143230
eigenvalues EBANDS = -2702.57185795
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67521561 eV
energy without entropy = -415.67664791 energy(sigma->0) = -415.67569304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3794
total energy-change (2. order) :-0.1755586E-03 (-0.1211719E-06)
number of electron 674.0000011 magnetization -0.0120867
augmentation part 200.1227995 magnetization -0.0063420
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.454133 electrons x Angstroem
Tr[quadrupol] -14397.528888
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006034 eV
added-field ion interaction 18.918547 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82407E-03 rms(broyden)= 0.82334E-03
rms(prec ) = 0.86566E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1682
11.0813 7.3368 4.1113 2.4072 1.7917 1.7917 1.8950 1.7492 1.4419 1.1044
1.1044 1.1436 0.9530 0.9530 0.8293 0.6895 0.6895 0.6005 0.6005 0.5223
0.5223 0.5116 0.0961 0.4213 0.3853 0.1657 0.1761 0.1715 0.1729 0.2002
0.3440 0.3440 0.3476 0.3133 0.2939 0.2792 0.2734 0.2611 0.2408 0.2463
0.2509 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.56473931
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401495.88182518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33599654
PAW double counting = 61431.55363547 -59810.74156118
entropy T*S EENTRO = 0.00143300
eigenvalues EBANDS = -2702.65732460
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67539117 eV
energy without entropy = -415.67682416 energy(sigma->0) = -415.67586883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3113
total energy-change (2. order) :-0.1200149E-03 (-0.5697252E-07)
number of electron 674.0000011 magnetization -0.0124167
augmentation part 200.1228285 magnetization -0.0077283
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.454212 electrons x Angstroem
Tr[quadrupol] -14397.525962
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006036 eV
added-field ion interaction 18.921845 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67852E-03 rms(broyden)= 0.67763E-03
rms(prec ) = 0.70789E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2111
11.0105 9.2849 4.0351 2.4832 1.8141 1.8141 1.8743 1.7767 1.4870 1.4870
1.0472 1.0472 1.0276 1.0276 0.8899 0.7265 0.6631 0.6631 0.6032 0.6032
0.5518 0.5518 0.0881 0.4990 0.4037 0.1657 0.1713 0.1726 0.1760 0.1978
0.3640 0.3451 0.3451 0.3243 0.2944 0.2877 0.2784 0.2335 0.2630 0.2448
0.2541 0.2498 0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.56803476
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401495.85067080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33589401
PAW double counting = 61431.60530584 -59810.79332572
entropy T*S EENTRO = 0.00143351
eigenvalues EBANDS = -2702.69169828
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67551118 eV
energy without entropy = -415.67694470 energy(sigma->0) = -415.67598902
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4259
total energy-change (2. order) :-0.1592480E-03 (-0.1375569E-06)
number of electron 674.0000011 magnetization -0.0080813
augmentation part 200.1228593 magnetization -0.0037544
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.454174 electrons x Angstroem
Tr[quadrupol] -14397.522324
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006035 eV
added-field ion interaction 18.920228 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61784E-03 rms(broyden)= 0.61687E-03
rms(prec ) = 0.63931E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2289
10.8573 10.1355 4.0120 1.9127 1.9127 2.6098 2.0291 2.0291 1.6680 1.3703
1.0328 1.0328 1.0313 1.0313 0.8948 0.8448 0.6730 0.6730 0.5890 0.5890
0.5622 0.5424 0.4744 0.4744 0.0886 0.4028 0.3683 0.3466 0.3466 0.3209
0.1657 0.1716 0.1733 0.1761 0.1961 0.2096 0.2932 0.2932 0.2806 0.2646
0.2511 0.2511 0.2443 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.56641925
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401495.80597510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33566896
PAW double counting = 61431.57088041 -59810.75859438
entropy T*S EENTRO = 0.00143575
eigenvalues EBANDS = -2702.73502080
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67567043 eV
energy without entropy = -415.67710618 energy(sigma->0) = -415.67614901
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3971
total energy-change (2. order) :-0.1257610E-03 (-0.9583576E-07)
number of electron 674.0000011 magnetization -0.0012071
augmentation part 200.1228247 magnetization 0.0017971
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.454478 electrons x Angstroem
Tr[quadrupol] -14396.968727
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006043 eV
added-field ion interaction 8.084979 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51549E-03 rms(broyden)= 0.51433E-03
rms(prec ) = 0.63494E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1631
11.2123 7.2421 2.8724 2.8724 2.0985 2.0985 1.7069 1.4763 0.8190 0.8190
0.9310 0.9310 1.0084 1.0084 0.9075 0.5631 0.5631 0.6498 0.6498 0.5974
0.5266 0.0775 0.3915 0.3839 0.3731 0.3406 0.3406 0.1656 0.1723 0.1768
0.1914 0.2065 0.3174 0.2925 0.2763 0.2664 0.2529 0.2529 0.2474 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.73116144
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401495.77006537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33561348
PAW double counting = 61431.64537526 -59810.83304262
entropy T*S EENTRO = 0.00143255
eigenvalues EBANDS = -2691.93578640
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67579619 eV
energy without entropy = -415.67722874 energy(sigma->0) = -415.67627371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4065
total energy-change (2. order) :-0.7879287E-04 (-0.8463963E-07)
number of electron 674.0000011 magnetization -0.0020917
augmentation part 200.1226900 magnetization -0.0010346
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.454355 electrons x Angstroem
Tr[quadrupol] -14396.759420
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006039 eV
added-field ion interaction 4.015914 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21294E-03 rms(broyden)= 0.21009E-03
rms(prec ) = 0.23214E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1668
11.2130 7.9831 2.9601 2.9601 2.0260 2.0260 1.7419 1.4102 1.2577 1.0061
0.9147 0.9147 0.7785 0.7785 0.8851 0.5503 0.5503 0.6466 0.6466 0.0586
0.6055 0.5271 0.5271 0.1657 0.1767 0.1724 0.1944 0.2032 0.3908 0.3815
0.3728 0.3385 0.3385 0.3090 0.2900 0.2758 0.2652 0.2432 0.2543 0.2473
0.2503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.66210012
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401495.74376668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33569647
PAW double counting = 61431.74360472 -59810.93130071
entropy T*S EENTRO = 0.00143074
eigenvalues EBANDS = -2687.89315512
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67587498 eV
energy without entropy = -415.67730572 energy(sigma->0) = -415.67635190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2776
total energy-change (2. order) :-0.5666295E-04 (-0.3240838E-07)
number of electron 674.0000011 magnetization -0.0018460
augmentation part 200.1227037 magnetization -0.0007935
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.454308 electrons x Angstroem
Tr[quadrupol] -14396.689824
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006038 eV
added-field ion interaction 2.660020 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15045E-03 rms(broyden)= 0.14645E-03
rms(prec ) = 0.15673E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1934
11.2178 8.1480 4.4316 2.5824 2.0872 2.0872 1.8732 1.3790 1.3790 1.0260
0.9163 0.9163 0.7528 0.7528 0.9361 0.5744 0.5744 0.6852 0.6852 0.6802
0.5903 0.5280 0.0608 0.3896 0.3896 0.3894 0.1656 0.1723 0.1768 0.1938
0.2030 0.3522 0.3522 0.3320 0.3123 0.2897 0.2773 0.2655 0.2433 0.2539
0.2476 0.2508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.30620751
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401495.72892867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33557688
PAW double counting = 61431.73115982 -59810.91892680
entropy T*S EENTRO = 0.00142987
eigenvalues EBANDS = -2686.55196573
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67593165 eV
energy without entropy = -415.67736151 energy(sigma->0) = -415.67640827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3407
total energy-change (2. order) :-0.8265275E-04 (-0.7058535E-07)
number of electron 674.0000011 magnetization -0.0012358
augmentation part 200.1227205 magnetization -0.0005533
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.454184 electrons x Angstroem
Tr[quadrupol] -14396.687908
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006035 eV
added-field ion interaction 2.659290 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15646E-03 rms(broyden)= 0.15261E-03
rms(prec ) = 0.19053E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2150
11.1996 8.1563 5.5353 2.4437 2.4437 2.1496 1.7754 1.3141 1.3141 1.1573
0.9796 0.9796 0.9601 0.7778 0.7778 0.7768 0.7768 0.5396 0.5396 0.6808
0.5899 0.5899 0.0613 0.5277 0.3939 0.3832 0.3832 0.1655 0.1723 0.1767
0.1932 0.2031 0.3428 0.3428 0.3175 0.3047 0.2824 0.2769 0.2628 0.2429
0.2540 0.2509 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.30548070
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401495.70073879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33544151
PAW double counting = 61431.70328513 -59810.89103950
entropy T*S EENTRO = 0.00142978
eigenvalues EBANDS = -2686.57938861
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67601430 eV
energy without entropy = -415.67744408 energy(sigma->0) = -415.67649089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3068
total energy-change (2. order) :-0.4923623E-04 (-0.5028277E-07)
number of electron 674.0000011 magnetization -0.0006977
augmentation part 200.1227387 magnetization -0.0002626
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.454103 electrons x Angstroem
Tr[quadrupol] -14396.755469
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006033 eV
added-field ion interaction 4.013693 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10458E-03 rms(broyden)= 0.98737E-04
rms(prec ) = 0.11548E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2495
11.1916 8.8086 6.6011 2.7254 2.2937 1.9552 1.6642 1.5548 1.5548 1.3267
0.9799 0.9799 0.9881 0.7707 0.7707 0.8743 0.7564 0.5558 0.5558 0.0593
0.6635 0.6324 0.5897 0.5282 0.4450 0.1657 0.1723 0.1771 0.1932 0.2010
0.3860 0.3860 0.3701 0.3407 0.3321 0.3144 0.3024 0.2821 0.2705 0.2636
0.2426 0.2542 0.2481 0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.65988554
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401495.68444873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33538003
PAW double counting = 61431.70191429 -59810.88954406
entropy T*S EENTRO = 0.00142928
eigenvalues EBANDS = -2687.95019537
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67606354 eV
energy without entropy = -415.67749282 energy(sigma->0) = -415.67653996
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3022
total energy-change (2. order) :-0.3827296E-04 (-0.5025021E-07)
number of electron 674.0000011 magnetization -0.0003055
augmentation part 200.1227443 magnetization -0.0000947
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.454018 electrons x Angstroem
Tr[quadrupol] -14396.823059
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006030 eV
added-field ion interaction 5.367554 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69649E-04 rms(broyden)= 0.60525E-04
rms(prec ) = 0.68533E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1875
10.9770 5.6652 5.3362 2.5287 2.5287 1.8764 1.5882 1.4532 1.4532 1.1610
0.9804 0.9804 0.8763 0.8763 0.0585 0.7088 0.6608 0.5197 0.5197 0.5866
0.5866 0.5800 0.4056 0.3909 0.1654 0.1743 0.1796 0.1976 0.3697 0.3487
0.3377 0.3073 0.2958 0.2899 0.2728 0.2728 0.2593 0.2484 0.2419 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.01374939
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401495.66860024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33531064
PAW double counting = 61431.71505713 -59810.90280567
entropy T*S EENTRO = 0.00142951
eigenvalues EBANDS = -2689.31975805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67610181 eV
energy without entropy = -415.67753132 energy(sigma->0) = -415.67657831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2389
total energy-change (2. order) :-0.6961163E-05 (-0.1246343E-07)
number of electron 674.0000011 magnetization -0.0003055
augmentation part 200.1227443 magnetization -0.0000947
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.454009 electrons x Angstroem
Tr[quadrupol] -14396.891400
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006030 eV
added-field ion interaction 6.722038 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.36823346
Ewald energy TEWEN = 351733.19888217
-Hartree energ DENC = -401495.65985393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33528760
PAW double counting = 61431.72402279 -59810.91175669
entropy T*S EENTRO = 0.00142909
eigenvalues EBANDS = -2690.68298658
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67610877 eV
energy without entropy = -415.67753786 energy(sigma->0) = -415.67658514
--------------------------------------------------------------------------------------------------------
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 -74.1262 2 -74.1242 3 -74.1278 4 -74.1223 5 -74.1222
6 -74.1072 7 -74.1240 8 -74.1208 9 -74.1124 10 -74.1217
11 -74.1257 12 -74.1241 13 -74.1111 14 -74.1228 15 -74.1211
16 -74.1089 17 -74.6370 18 -74.6257 19 -74.6338 20 -74.6172
21 -74.6313 22 -74.6186 23 -74.6241 24 -74.6108 25 -74.6316
26 -74.6323 27 -74.6190 28 -74.6116 29 -74.6471 30 -74.6429
31 -74.6072 32 -74.6407 33 -74.6015 34 -74.5796 35 -74.6461
36 -74.6094 37 -74.6027 38 -74.6095 39 -74.6099 40 -74.6080
41 -74.6060 42 -74.6075 43 -74.6042 44 -74.6092 45 -74.6057
46 -74.6147 47 -74.6099 48 -74.6037 49 -74.1255 50 -74.0793
51 -74.3394 52 -74.0897 53 -74.0612 54 -74.0993 55 -74.0763
56 -74.1145 57 -74.0796 58 -74.0794 59 -74.0954 60 -74.1078
61 -74.1092 62 -74.0956 63 -74.1154 64 -74.1088 65 -40.6613
66 -41.2589 67 -40.2785 68 -40.4206 69 -78.7507 70 -77.2238
71 -75.4580 72 -74.9037 73 -94.1961
E-fermi : -0.4408 XC(G=0): -5.1487 alpha+bet : -5.3738
Fermi energy: -0.4407709068
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3429 1.00000
2 -21.5769 1.00000
3 -21.1486 1.00000
4 -18.8742 1.00000
5 -11.5719 1.00000
6 -10.0638 1.00000
7 -9.8182 1.00000
8 -9.1999 1.00000
9 -8.7081 1.00000
10 -8.2406 1.00000
11 -8.2276 1.00000
12 -8.2269 1.00000
13 -8.2247 1.00000
14 -8.2214 1.00000
15 -8.2173 1.00000
16 -8.1284 1.00000
17 -7.5829 1.00000
18 -7.5342 1.00000
19 -7.3258 1.00000
20 -7.2929 1.00000
21 -7.2902 1.00000
22 -7.2364 1.00000
23 -7.1500 1.00000
24 -7.1477 1.00000
25 -7.1464 1.00000
26 -7.1373 1.00000
27 -7.1362 1.00000
28 -7.1353 1.00000
29 -7.1328 1.00000
30 -7.1319 1.00000
31 -6.9718 1.00000
32 -6.6873 1.00000
33 -6.6859 1.00000
34 -6.6784 1.00000
35 -6.4031 1.00000
36 -6.3885 1.00000
37 -6.3878 1.00000
38 -6.3833 1.00000
39 -6.3812 1.00000
40 -6.3799 1.00000
41 -6.3794 1.00000
42 -6.3768 1.00000
43 -6.3759 1.00000
44 -6.3745 1.00000
45 -6.3735 1.00000
46 -6.3727 1.00000
47 -6.3715 1.00000
48 -6.3704 1.00000
49 -6.3691 1.00000
50 -6.2905 1.00000
51 -6.2833 1.00000
52 -6.2798 1.00000
53 -6.2527 1.00000
54 -6.2336 1.00000
55 -6.2245 1.00000
56 -6.2209 1.00000
57 -6.2194 1.00000
58 -6.2152 1.00000
59 -6.1569 1.00000
60 -6.0254 1.00000
61 -6.0205 1.00000
62 -6.0183 1.00000
63 -6.0160 1.00000
64 -6.0102 1.00000
65 -5.9685 1.00000
66 -5.9004 1.00000
67 -5.8987 1.00000
68 -5.8963 1.00000
69 -5.8932 1.00000
70 -5.8924 1.00000
71 -5.8735 1.00000
72 -5.5510 1.00000
73 -5.5502 1.00000
74 -5.5483 1.00000
75 -5.5470 1.00000
76 -5.5439 1.00000
77 -5.5416 1.00000
78 -5.4849 1.00000
79 -5.4606 1.00000
80 -5.4559 1.00000
81 -5.4541 1.00000
82 -5.3962 1.00000
83 -5.3929 1.00000
84 -5.3903 1.00000
85 -5.3898 1.00000
86 -5.3896 1.00000
87 -5.3600 1.00000
88 -5.3529 1.00000
89 -5.3502 1.00000
90 -5.3485 1.00000
91 -5.3460 1.00000
92 -5.3431 1.00000
93 -5.3421 1.00000
94 -5.1711 1.00000
95 -4.9746 1.00000
96 -4.9542 1.00000
97 -4.9441 1.00000
98 -4.9396 1.00000
99 -4.9386 1.00000
100 -4.9327 1.00000
101 -4.9002 1.00000
102 -4.8869 1.00000
103 -4.8857 1.00000
104 -4.8821 1.00000
105 -4.8807 1.00000
106 -4.8781 1.00000
107 -4.8761 1.00000
108 -4.8752 1.00000
109 -4.8717 1.00000
110 -4.8708 1.00000
111 -4.8697 1.00000
112 -4.8669 1.00000
113 -4.7522 1.00000
114 -4.7397 1.00000
115 -4.7369 1.00000
116 -4.7340 1.00000
117 -4.7323 1.00000
118 -4.7261 1.00000
119 -4.6243 1.00000
120 -4.4610 1.00000
121 -4.4530 1.00000
122 -4.4500 1.00000
123 -4.4438 1.00000
124 -4.4422 1.00000
125 -4.4400 1.00000
126 -4.4372 1.00000
127 -4.4351 1.00000
128 -4.3571 1.00000
129 -4.3526 1.00000
130 -4.3455 1.00000
131 -4.3081 1.00000
132 -4.3037 1.00000
133 -4.2963 1.00000
134 -4.2852 1.00000
135 -4.2830 1.00000
136 -4.2802 1.00000
137 -4.2798 1.00000
138 -4.2513 1.00000
139 -4.1400 1.00000
140 -4.1354 1.00000
141 -4.1328 1.00000
142 -4.1292 1.00000
143 -4.1269 1.00000
144 -4.1219 1.00000
145 -4.1194 1.00000
146 -4.1183 1.00000
147 -4.0881 1.00000
148 -4.0096 1.00000
149 -4.0077 1.00000
150 -3.9103 1.00000
151 -3.9078 1.00000
152 -3.9045 1.00000
153 -3.9029 1.00000
154 -3.8974 1.00000
155 -3.8899 1.00000
156 -3.8260 1.00000
157 -3.8187 1.00000
158 -3.8166 1.00000
159 -3.6652 1.00000
160 -3.6572 1.00000
161 -3.6541 1.00000
162 -3.6532 1.00000
163 -3.6510 1.00000
164 -3.6428 1.00000
165 -3.5735 1.00000
166 -3.5599 1.00000
167 -3.5594 1.00000
168 -3.5561 1.00000
169 -3.5516 1.00000
170 -3.5397 1.00000
171 -3.5379 1.00000
172 -3.5328 1.00000
173 -3.4896 1.00000
174 -3.4848 1.00000
175 -3.4745 1.00000
176 -3.4722 1.00000
177 -3.4642 1.00000
178 -3.4629 1.00000
179 -3.4622 1.00000
180 -3.4597 1.00000
181 -3.4571 1.00000
182 -3.4556 1.00000
183 -3.4543 1.00000
184 -3.4523 1.00000
185 -3.4509 1.00000
186 -3.4487 1.00000
187 -3.4436 1.00000
188 -3.4420 1.00000
189 -3.4406 1.00000
190 -3.4379 1.00000
191 -3.4360 1.00000
192 -3.4226 1.00000
193 -3.3519 1.00000
194 -3.3272 1.00000
195 -3.3151 1.00000
196 -3.3111 1.00000
197 -3.3080 1.00000
198 -3.3057 1.00000
199 -3.2732 1.00000
200 -3.2608 1.00000
201 -3.2563 1.00000
202 -3.2487 1.00000
203 -3.2387 1.00000
204 -3.2341 1.00000
205 -3.1933 1.00000
206 -3.1768 1.00000
207 -3.1626 1.00000
208 -3.1608 1.00000
209 -3.1436 1.00000
210 -3.1378 1.00000
211 -3.1310 1.00000
212 -3.1185 1.00000
213 -3.1152 1.00000
214 -3.0010 1.00000
215 -2.9309 1.00000
216 -2.7583 1.00000
217 -2.7537 1.00000
218 -2.7519 1.00000
219 -2.7499 1.00000
220 -2.7498 1.00000
221 -2.7446 1.00000
222 -2.6789 1.00000
223 -2.6778 1.00000
224 -2.6742 1.00000
225 -2.6723 1.00000
226 -2.6718 1.00000
227 -2.6686 1.00000
228 -2.6431 1.00000
229 -2.6396 1.00000
230 -2.6372 1.00000
231 -2.5642 1.00000
232 -2.5590 1.00000
233 -2.5344 1.00000
234 -2.4887 1.00000
235 -2.4837 1.00000
236 -2.4801 1.00000
237 -2.4787 1.00000
238 -2.4777 1.00000
239 -2.4689 1.00000
240 -2.3887 1.00000
241 -2.3860 1.00000
242 -2.3770 1.00000
243 -2.3736 1.00000
244 -2.3689 1.00000
245 -2.2733 1.00000
246 -2.2051 1.00000
247 -2.1130 1.00000
248 -2.1025 1.00000
249 -2.1002 1.00000
250 -2.0857 1.00000
251 -2.0841 1.00000
252 -2.0838 1.00000
253 -2.0806 1.00000
254 -2.0387 1.00000
255 -2.0212 1.00000
256 -2.0167 1.00000
257 -2.0014 1.00000
258 -1.9959 1.00000
259 -1.9925 1.00000
260 -1.9904 1.00000
261 -1.9866 1.00000
262 -1.9615 1.00000
263 -1.9606 1.00000
264 -1.9580 1.00000
265 -1.9558 1.00000
266 -1.9551 1.00000
267 -1.9419 1.00000
268 -1.8099 1.00000
269 -1.7987 1.00000
270 -1.7972 1.00000
271 -1.7849 1.00000
272 -1.7727 1.00000
273 -1.7707 1.00000
274 -1.7431 1.00000
275 -1.7303 1.00000
276 -1.7128 1.00000
277 -1.7105 1.00000
278 -1.7063 1.00000
279 -1.6842 1.00000
280 -1.6663 1.00000
281 -1.6621 1.00000
282 -1.6575 1.00000
283 -1.6571 1.00000
284 -1.6517 1.00000
285 -1.6469 1.00000
286 -1.6430 1.00000
287 -1.5234 1.00000
288 -1.5171 1.00000
289 -1.5073 1.00000
290 -1.5053 1.00000
291 -1.5013 1.00000
292 -1.5005 1.00000
293 -1.4741 1.00000
294 -1.4018 1.00000
295 -1.3917 1.00000
296 -1.3882 1.00000
297 -1.2175 1.00000
298 -1.2075 1.00000
299 -1.1938 1.00000
300 -1.0748 1.00000
301 -1.0030 1.00000
302 -0.9925 1.00000
303 -0.9814 1.00000
304 -0.9759 1.00000
305 -0.9747 1.00000
306 -0.9705 1.00000
307 -0.9242 1.00000
308 -0.9222 1.00000
309 -0.8341 1.00000
310 -0.7908 1.00000
311 -0.7772 1.00000
312 -0.7749 1.00000
313 -0.7695 1.00000
314 -0.7682 1.00000
315 -0.7118 1.00000
316 -0.6700 1.00000
317 -0.6664 1.00000
318 -0.6062 1.00001
319 -0.5776 1.00038
320 -0.5712 1.00070
321 -0.5699 1.00079
322 -0.4699 0.91189
323 -0.4604 0.80595
324 -0.4143 0.11444
325 -0.4115 0.08674
326 -0.4019 0.01586
327 -0.3994 0.00318
328 -0.3986 -0.00043
329 -0.3969 -0.00739
330 -0.3947 -0.01480
331 -0.3926 -0.02078
332 -0.3914 -0.02369
333 -0.3906 -0.02550
334 -0.3878 -0.03020
335 -0.3732 -0.03337
336 -0.3514 -0.01491
337 -0.3492 -0.01327
338 -0.3463 -0.01121
339 -0.2000 -0.00000
340 -0.1945 -0.00000
341 -0.1761 -0.00000
342 -0.1720 -0.00000
343 -0.1686 -0.00000
344 -0.1677 -0.00000
345 -0.1647 -0.00000
346 -0.1636 -0.00000
347 -0.1474 -0.00000
348 -0.1457 -0.00000
349 -0.1413 -0.00000
350 -0.1381 -0.00000
351 -0.1367 -0.00000
352 -0.1336 -0.00000
353 -0.0106 -0.00000
354 0.1271 -0.00000
355 0.1288 -0.00000
356 0.1324 -0.00000
357 0.1545 -0.00000
358 0.1555 -0.00000
359 0.1646 -0.00000
360 0.2487 -0.00000
361 0.4901 -0.00000
362 0.5019 -0.00000
363 0.5478 -0.00000
364 1.6132 0.00000
365 1.6144 0.00000
366 1.6165 0.00000
367 1.6179 0.00000
368 1.6195 0.00000
369 1.6206 0.00000
370 1.8121 0.00000
371 1.8746 0.00000
372 1.9229 0.00000
373 1.9445 0.00000
374 1.9509 0.00000
375 1.9578 0.00000
376 1.9658 0.00000
377 1.9738 0.00000
378 2.0894 0.00000
379 2.1323 0.00000
380 2.1397 0.00000
381 2.1473 0.00000
382 2.1558 0.00000
383 2.1617 0.00000
384 2.2039 0.00000
385 2.2843 0.00000
386 2.2914 0.00000
387 2.3179 0.00000
388 2.5989 0.00000
389 2.6333 0.00000
390 2.6407 0.00000
391 2.6884 0.00000
392 3.1794 0.00000
393 3.2556 0.00000
394 3.2677 0.00000
395 3.2803 0.00000
396 3.2896 0.00000
397 3.3706 0.00000
398 3.5377 0.00000
399 4.1155 0.00000
400 4.1417 0.00000
401 4.2738 0.00000
402 4.2903 0.00000
403 4.3690 0.00000
404 4.5456 0.00000
405 4.9993 0.00000
406 5.0302 0.00000
407 5.0713 0.00000
408 5.0943 0.00000
409 5.1413 0.00000
410 5.1542 0.00000
411 5.1969 0.00000
412 5.2624 0.00000
413 5.3533 0.00000
414 5.5224 0.00000
415 5.5848 0.00000
416 5.6198 0.00000
417 5.6539 0.00000
418 5.6806 0.00000
419 5.7559 0.00000
420 5.7976 0.00000
421 5.9053 0.00000
422 5.9993 0.00000
423 6.1397 0.00000
424 6.1518 0.00000
425 6.1839 0.00000
426 6.2084 0.00000
427 6.2943 0.00000
428 6.2998 0.00000
429 6.3413 0.00000
430 6.5639 0.00000
431 6.5997 0.00000
432 6.7170 0.00000
433 6.7730 0.00000
434 6.8496 0.00000
435 6.8583 0.00000
436 6.9095 0.00000
437 6.9269 0.00000
438 6.9395 0.00000
439 6.9706 0.00000
440 7.0146 0.00000
441 7.1200 0.00000
442 7.1376 0.00000
443 7.2514 0.00000
444 7.3661 0.00000
445 7.4616 0.00000
446 7.4900 0.00000
447 7.5712 0.00000
448 7.6384 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.3428 1.00000
2 -21.5767 1.00000
3 -21.1485 1.00000
4 -18.8742 1.00000
5 -11.5718 1.00000
6 -9.8247 1.00000
7 -9.8138 1.00000
8 -9.2019 1.00000
9 -9.1383 1.00000
10 -8.5325 1.00000
11 -8.5299 1.00000
12 -8.4701 1.00000
13 -8.1427 1.00000
14 -7.8246 1.00000
15 -7.6435 1.00000
16 -7.6383 1.00000
17 -7.5109 1.00000
18 -7.3505 1.00000
19 -7.3302 1.00000
20 -7.3055 1.00000
21 -7.2995 1.00000
22 -7.2969 1.00000
23 -7.1497 1.00000
24 -7.1221 1.00000
25 -7.0715 1.00000
26 -7.0468 1.00000
27 -6.9634 1.00000
28 -6.9617 1.00000
29 -6.9219 1.00000
30 -6.8989 1.00000
31 -6.8921 1.00000
32 -6.7969 1.00000
33 -6.7828 1.00000
34 -6.7556 1.00000
35 -6.6825 1.00000
36 -6.6773 1.00000
37 -6.6652 1.00000
38 -6.5732 1.00000
39 -6.5623 1.00000
40 -6.5583 1.00000
41 -6.5385 1.00000
42 -6.5353 1.00000
43 -6.4326 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) -37.71823
E6 (eV) : -19.9361
E8 (eV) : -17.7821
% 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 387345.81320386479.45085************ -299.58767 188.87807 197.68021
Hartree397414.96493396747.51688************ -170.07237 129.87445 193.87424
E(xc) -2990.40286 -2991.03621 -3009.49673 -0.55763 0.26583 -0.04967
Local ************************802588.32052 446.62161 -309.82831 -395.20067
n-local 312.91296 311.02759 247.42981 -0.57394 0.69571 -2.02802
augment 3335.60856 3336.84010 3449.53564 1.28504 -1.38893 0.54472
Kinetic 9852.64968 9857.68809 10164.42064 27.72839 -11.89072 8.53087
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.68256 -39.59196 -26.65072 0.00428 -0.00296 -0.03790
-------------------------------------------------------------------------------------
Total -67.29024 -72.88494 8.00660 4.84770 -3.39687 3.31378
in kB -34.86018 -37.75855 4.14788 2.51138 -1.75977 1.71673
external pressure = -22.82 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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0.607E+00 0.408E+00 0.287E+04 -.580E+00 -.407E+00 -.287E+04 -.228E-01 -.543E-02 -.115E+01 0.394E-03 -.117E-03 -.124E-03
0.751E+00 0.239E+00 0.287E+04 -.756E+00 -.237E+00 -.287E+04 0.322E-02 -.133E-02 -.110E+01 -.886E-03 -.334E-03 -.530E-04
0.580E+00 -.507E+00 0.106E+04 -.583E+00 0.492E+00 -.106E+04 -.215E-02 -.596E-02 -.270E+00 -.341E-03 -.105E-02 0.285E-03
-.198E+01 -.235E+00 0.106E+04 0.201E+01 0.242E+00 -.106E+04 -.116E-01 -.864E-02 -.258E+00 0.569E-03 -.694E-03 0.705E-03
-.184E+01 -.190E+01 0.106E+04 0.183E+01 0.191E+01 -.106E+04 0.925E-02 -.162E-01 -.228E+00 0.185E-02 -.125E-02 0.135E-03
0.238E+01 0.712E+00 0.106E+04 -.237E+01 -.716E+00 -.106E+04 0.351E-01 -.228E-01 -.157E+00 -.183E-02 -.324E-03 0.355E-03
0.455E+00 0.160E+01 0.106E+04 -.487E+00 -.159E+01 -.106E+04 0.138E-01 -.254E-01 -.259E+00 0.960E-03 -.108E-03 -.158E-03
0.298E+01 0.234E+01 0.106E+04 -.298E+01 -.232E+01 -.106E+04 -.511E-02 0.169E-01 -.166E+00 -.433E-03 0.537E-03 -.549E-04
-.725E-01 -.778E+00 0.106E+04 0.867E-01 0.815E+00 -.106E+04 0.781E-03 -.349E-01 -.265E+00 0.422E-03 0.122E-02 -.287E-03
-.132E+01 0.286E+00 0.105E+04 0.142E+01 -.229E+00 -.105E+04 -.215E-01 -.249E-01 -.282E+00 -.902E-03 0.185E-02 0.231E-03
-.234E+01 -.854E+00 0.106E+04 0.232E+01 0.887E+00 -.106E+04 0.955E-02 -.228E-01 -.264E+00 0.173E-02 -.153E-02 0.474E-03
-.678E+00 -.333E+01 0.106E+04 0.683E+00 0.332E+01 -.106E+04 -.260E-04 0.410E-02 -.267E+00 0.360E-03 -.506E-03 -.826E-04
0.196E+01 -.173E+00 0.106E+04 -.197E+01 0.167E+00 -.106E+04 -.171E-01 -.127E-01 -.175E+00 -.472E-03 -.118E-02 0.147E-03
0.187E+01 -.107E+01 0.106E+04 -.187E+01 0.103E+01 -.106E+04 0.330E-02 -.236E-01 -.245E+00 -.187E-02 -.297E-03 0.306E-04
-.276E+01 0.218E+01 0.106E+04 0.276E+01 -.217E+01 -.106E+04 0.149E-01 -.282E-01 -.292E+00 0.441E-03 0.110E-02 0.416E-03
-.151E+00 0.130E+01 0.106E+04 0.143E+00 -.128E+01 -.106E+04 0.162E-01 -.134E-01 -.271E+00 -.535E-03 0.573E-03 -.293E-04
0.944E+00 0.300E+01 0.106E+04 -.101E+01 -.297E+01 -.106E+04 0.118E-01 -.145E-01 -.272E+00 0.890E-03 -.243E-03 0.167E-03
-.329E+00 -.120E+01 0.106E+04 0.350E+00 0.120E+01 -.106E+04 -.134E-01 -.879E-02 -.269E+00 -.847E-03 0.192E-02 -.166E-03
0.488E+01 0.147E+02 -.756E+03 -.503E+01 -.146E+02 0.756E+03 0.136E+00 -.112E+00 0.167E+00 0.322E-03 -.280E-03 0.256E-04
0.131E+02 -.911E+01 -.765E+03 -.131E+02 0.906E+01 0.764E+03 -.316E-01 0.932E-01 0.231E+00 -.164E-02 -.634E-03 0.142E-03
0.142E+02 0.943E+01 -.782E+03 -.139E+02 -.926E+01 0.782E+03 -.234E+00 -.153E+00 0.124E+00 -.145E-02 0.975E-03 -.264E-03
0.496E+01 -.384E+01 -.774E+03 -.494E+01 0.383E+01 0.774E+03 -.201E-01 0.722E-02 0.448E+00 -.881E-03 -.830E-03 -.304E-03
-.230E+00 0.138E+02 -.773E+03 0.274E+00 -.137E+02 0.773E+03 -.456E-01 -.259E-01 0.516E+00 0.668E-03 0.212E-03 0.291E-04
-.113E+01 -.219E+01 -.784E+03 0.114E+01 0.219E+01 0.784E+03 -.501E-02 0.711E-02 0.472E+00 0.102E-02 -.117E-02 0.100E-03
0.426E+01 0.928E+01 -.777E+03 -.426E+01 -.928E+01 0.776E+03 -.183E-03 0.625E-02 0.455E+00 0.507E-03 0.557E-03 0.125E-03
0.570E+01 -.553E+01 -.776E+03 -.566E+01 0.554E+01 0.776E+03 -.339E-01 0.257E-02 0.517E+00 -.119E-02 -.349E-03 0.115E-03
-.123E+02 -.759E+01 -.770E+03 0.123E+02 0.758E+01 0.769E+03 0.266E-01 0.107E-03 0.459E+00 0.165E-02 -.158E-02 0.988E-04
-.119E+02 0.107E+02 -.751E+03 0.119E+02 -.107E+02 0.751E+03 0.505E-02 0.340E-01 0.550E+00 0.130E-02 -.135E-03 0.252E-06
-.567E+01 -.116E+02 -.746E+03 0.565E+01 0.116E+02 0.746E+03 0.363E-01 0.111E-02 0.360E+00 0.874E-03 -.143E-02 0.535E-03
-.623E+01 0.473E+01 -.774E+03 0.623E+01 -.476E+01 0.774E+03 -.739E-02 0.336E-01 0.527E+00 -.189E-03 0.118E-02 -.352E-03
-.585E+01 -.111E+02 -.777E+03 0.585E+01 0.111E+02 0.777E+03 -.310E-02 0.360E-01 0.458E+00 0.114E-02 -.494E-03 0.632E-03
-.421E-01 -.810E-01 -.780E+03 0.435E-02 0.974E-01 0.780E+03 0.416E-01 -.189E-01 0.517E+00 -.619E-03 0.206E-02 0.116E-03
0.120E+01 -.153E+02 -.770E+03 -.125E+01 0.153E+02 0.770E+03 0.474E-01 0.146E-01 0.515E+00 -.983E-03 0.308E-03 0.639E-03
-.411E+01 0.446E+01 -.784E+03 0.410E+01 -.446E+01 0.784E+03 0.962E-02 -.376E-02 0.403E+00 -.558E-03 0.163E-02 0.118E-03
-.236E+02 0.359E+02 -.242E+04 0.241E+02 -.361E+02 0.242E+04 -.482E+00 0.185E+00 0.822E+00 0.883E-03 -.512E-03 0.652E-04
0.148E+02 0.745E+02 -.257E+04 -.147E+02 -.748E+02 0.257E+04 -.130E+00 0.301E+00 0.101E+01 0.570E-03 0.853E-04 -.111E-04
0.735E+02 0.487E+02 -.246E+04 -.738E+02 -.493E+02 0.245E+04 0.399E+00 0.684E+00 0.248E+01 -.617E-03 0.202E-04 -.368E-04
-.265E+02 0.605E+02 -.259E+04 0.265E+02 -.606E+02 0.259E+04 0.149E-02 0.308E-01 0.662E+00 0.319E-03 0.550E-03 -.414E-03
0.132E+02 -.895E+02 -.251E+04 -.130E+02 0.902E+02 0.251E+04 -.178E+00 -.541E+00 0.947E+00 -.297E-03 -.437E-03 0.571E-03
0.646E+01 -.238E+02 -.262E+04 -.648E+01 0.238E+02 0.262E+04 0.461E-01 -.259E-01 0.958E+00 -.786E-03 0.461E-03 0.847E-04
0.492E+02 -.445E+02 -.258E+04 -.494E+02 0.448E+02 0.258E+04 0.180E+00 -.254E+00 0.842E+00 -.104E-02 -.402E-03 -.445E-03
0.456E+01 0.916E+01 -.263E+04 -.457E+01 -.918E+01 0.263E+04 0.129E-01 0.234E-01 0.976E+00 0.137E-03 -.262E-03 -.343E-03
0.249E+02 0.322E+02 -.261E+04 -.250E+02 -.325E+02 0.261E+04 0.147E+00 0.292E+00 0.115E+01 -.353E-03 0.880E-03 -.174E-04
0.231E+02 0.119E+02 -.260E+04 -.234E+02 -.119E+02 0.260E+04 0.327E+00 -.260E-03 0.113E+01 -.842E-03 0.414E-03 -.963E-03
-.144E+02 0.178E+02 -.263E+04 0.144E+02 -.178E+02 0.263E+04 -.384E-02 0.243E-02 0.100E+01 -.528E-03 0.138E-02 -.457E-03
-.645E+02 0.148E+02 -.256E+04 0.646E+02 -.148E+02 0.256E+04 -.720E-01 0.330E-02 0.799E+00 0.607E-03 -.110E-03 -.793E-03
-.770E+01 -.770E+01 -.263E+04 0.770E+01 0.763E+01 0.263E+04 -.139E-02 0.631E-01 0.101E+01 0.707E-03 -.415E-03 0.197E-03
-.477E+02 -.684E+02 -.255E+04 0.477E+02 0.683E+02 0.255E+04 -.290E-01 0.764E-01 0.367E+00 0.101E-02 -.982E-03 0.269E-03
-.335E+01 -.406E+02 -.262E+04 0.340E+01 0.406E+02 0.262E+04 -.596E-01 -.706E-02 0.999E+00 -.545E-04 0.325E-03 0.626E-03
-.182E+02 -.243E+02 -.262E+04 0.182E+02 0.243E+02 0.262E+04 0.284E-01 0.282E-02 0.101E+01 0.329E-03 -.984E-03 -.710E-03
-.333E+02 0.801E+02 -.267E+03 0.340E+02 -.812E+02 0.266E+03 -.197E+01 0.432E+01 0.117E+01 0.214E-04 0.614E-04 -.684E-05
-.411E+02 -.662E+02 -.246E+03 0.442E+02 0.713E+02 0.242E+03 -.285E+01 -.500E+01 0.430E+01 0.226E-04 -.466E-04 0.383E-04
-.383E+02 0.986E+01 -.316E+03 0.456E+02 -.106E+02 0.318E+03 -.732E+01 0.505E+00 -.229E+01 0.537E-04 0.957E-05 0.218E-04
0.389E+02 -.832E+02 -.325E+03 -.409E+02 0.894E+02 0.327E+03 0.182E+01 -.711E+01 -.183E+01 0.231E-04 -.233E-04 -.813E-05
0.665E+01 0.164E+02 -.161E+04 -.294E+02 -.169E+02 0.163E+04 0.228E+02 -.297E+01 -.163E+02 0.205E-03 0.677E-04 0.428E-04
0.154E+03 0.450E+02 -.185E+04 -.179E+03 -.760E+02 0.185E+04 0.252E+02 0.318E+02 0.834E+01 0.156E-03 0.339E-04 0.707E-04
-.333E+03 0.448E+02 -.154E+04 0.381E+03 -.480E+02 0.154E+04 -.475E+02 0.389E+01 0.650E+01 -.203E-03 0.209E-03 -.297E-03
0.143E+03 -.216E+03 -.153E+04 -.163E+03 0.243E+03 0.154E+04 0.235E+02 -.307E+02 -.113E+02 0.191E-03 -.819E-04 -.190E-03
0.837E+02 0.150E+03 -.162E+04 -.877E+02 -.163E+03 0.163E+04 0.201E+01 0.153E+02 -.481E+01 0.778E-04 0.300E-03 -.242E-03
-----------------------------------------------------------------------------------------------
-.158E+02 -.105E+02 0.157E+02 0.256E-12 -.284E-12 -.227E-11 0.158E+02 0.105E+02 -.157E+02 0.579E-03 0.554E-03 -.511E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.05476 6.38721 0.01463 -0.006938 0.008753 -0.170499
9.66893 8.78732 0.01444 -0.001067 -0.005461 -0.177255
8.28325 6.38711 0.01473 0.004039 0.006261 -0.165301
6.89735 8.78764 0.01390 -0.000536 0.007287 -0.196155
12.44049 3.98645 0.01463 -0.006720 -0.005082 -0.159972
11.05460 1.58617 0.01391 -0.009009 -0.000952 -0.193965
9.66900 3.98661 0.01404 -0.000239 -0.003317 -0.191932
2.73942 1.58621 0.01456 -0.008224 0.002658 -0.164667
15.21239 8.78786 0.01434 -0.003266 0.015507 -0.179050
13.82647 6.38737 0.01464 -0.005874 0.012150 -0.165842
12.44068 8.78746 0.01416 -0.002534 0.003275 -0.187697
5.51138 6.38725 0.01475 0.000997 0.009395 -0.160078
8.28343 1.58601 0.01413 0.009754 -0.007009 -0.188610
6.89752 3.98660 0.01474 0.006671 -0.001111 -0.158678
5.51157 1.58611 0.01470 0.004573 -0.005096 -0.163151
4.12552 3.98664 0.01428 -0.002402 0.000675 -0.179854
12.44053 7.18656 2.28684 -0.005158 -0.021987 0.133726
11.05509 4.78682 2.28649 0.012333 -0.002603 0.121068
9.66900 7.18685 2.28762 -0.001115 -0.007428 0.168098
13.82778 4.78616 2.28890 0.040937 -0.026578 0.211245
11.05444 9.58724 2.28666 -0.017729 -0.007543 0.130207
4.12537 2.38741 2.28847 -0.006020 0.035311 0.199736
8.28353 9.58747 2.28636 0.015279 0.003726 0.110684
12.44253 2.38730 2.28846 0.075412 0.034203 0.199251
8.28293 4.78708 2.28671 -0.002754 0.008527 0.130728
6.89735 7.18699 2.28678 0.005667 -0.004039 0.137125
5.51037 4.78626 2.28871 -0.035018 -0.019600 0.196487
15.21245 7.18555 2.28730 0.002604 -0.055122 0.144403
9.66938 2.38583 2.28649 0.016924 -0.016027 0.124703
13.82674 9.58760 2.28674 0.007330 0.004111 0.130112
6.89590 2.38688 2.28744 -0.050374 0.017721 0.149545
16.59834 9.58741 2.28642 0.006867 -0.000273 0.119030
5.50491 3.18341 4.55406 -0.005148 -0.003240 0.017275
4.12815 5.57713 4.55805 -0.006186 0.039656 -0.052953
2.75101 3.18635 4.56372 0.072256 0.023656 0.144525
12.44024 5.58083 4.54131 -0.001669 -0.004692 0.048495
6.90197 0.78189 4.53745 -0.000844 0.007944 0.055816
11.05741 7.98118 4.54058 0.003203 0.006796 0.041610
4.12594 0.77756 4.54011 0.005073 0.002542 0.051795
13.82976 7.98273 4.53622 0.005966 0.006896 0.040611
9.66947 5.57847 4.54303 0.000049 -0.007773 0.049171
8.28752 3.17727 4.53343 -0.001510 -0.009963 0.047182
6.89931 5.58428 4.54311 0.008379 -0.015237 0.032050
11.05778 3.17844 4.53749 -0.003899 0.005126 0.052429
8.28286 7.98131 4.54133 -0.005447 0.004485 0.042498
1.35248 0.78213 4.53606 0.003055 -0.000437 0.053421
5.50975 7.98325 4.53773 -0.003063 0.014994 0.023577
9.67083 0.78109 4.54438 -0.005856 0.002018 0.051758
6.92259 3.96799 6.81806 -0.003614 0.014713 -0.088109
5.51966 1.55301 6.83551 -0.006803 0.031745 0.018757
4.12295 3.96718 6.88813 0.041998 0.155256 0.009442
8.28850 1.56973 6.85338 0.003312 0.025217 0.030782
5.52246 6.39383 6.83793 0.077336 0.060989 -0.150073
15.21209 8.77943 6.84342 0.019981 -0.013912 -0.000986
13.81374 6.38791 6.83563 0.000623 0.022911 -0.070023
12.44290 8.77337 6.84345 0.003067 0.003518 -0.022051
2.73394 1.55532 6.83751 0.005956 0.009468 0.021316
12.42478 3.97443 6.84042 0.003732 0.002424 0.002945
11.05623 1.57244 6.84606 -0.007724 0.001781 -0.022888
9.67634 3.97266 6.85039 -0.011576 0.006239 -0.003955
9.67150 8.76864 6.84452 -0.005781 -0.000617 -0.021807
8.29342 6.37607 6.85656 -0.047684 -0.024966 0.072431
6.90144 8.77553 6.84229 -0.015502 -0.025186 -0.015593
11.05391 6.37505 6.84706 -0.009460 -0.003087 -0.024994
7.56931 3.42408 9.49962 -1.350005 3.270894 0.317549
7.51684 5.10348 9.19052 0.223270 0.079145 0.039462
5.35051 4.39203 9.40795 -0.081221 -0.272347 -0.264189
4.17878 5.38630 9.35375 -0.135008 -0.904600 -0.424964
7.10246 4.40971 9.79441 -0.003285 -3.421378 -4.141973
4.40106 4.43782 9.11755 -0.181495 0.874536 0.799861
8.70527 4.22991 11.42870 0.287012 0.693183 1.381090
6.38715 5.57687 11.99526 3.163027 -3.309360 -1.179269
7.25332 4.28883 11.62462 -2.078930 2.670331 3.434535
-----------------------------------------------------------------------------------
total drift: 0.000252 0.000165 -0.000715
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.3943374875 eV
energy without entropy= -453.3957665820 energy(sigma->0) = -453.39481385
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.842
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 7.199 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 7.199 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 0.231 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 7.794
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 0.947 0.415 0.229 1.591
66 1.095 0.595 0.323 2.013
67 1.149 0.676 0.341 2.167
68 1.134 0.584 0.329 2.047
69 0.151 0.634 0.000 0.785
70 0.147 0.637 0.000 0.785
71 0.154 0.626 0.000 0.780
72 0.156 0.609 0.000 0.765
73 0.528 0.665 0.098 1.291
--------------------------------------------------
tot 29.18 21.15 462.18 512.50
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): 6058.663
User time (sec): 5013.827
System time (sec): 1044.836
Elapsed time (sec): 6061.789
Maximum memory used (kb): 216880.
Average memory used (kb): N/A
Minor page faults: 241034
Major page faults: 0
Voluntary context switches: 3386