iterations/neb0_image01_iter42_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 2024.09.21 01:06:11
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 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80
19 2.80
2 0.414 0.915 1.000- 3 2.77 1 2.77 15 2.77 4 2.77 11 2.77 8 2.77 23 2.80 21 2.80
19 2.80
3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.79 25 2.80
19 2.80
4 0.164 0.915 1.000- 12 2.77 2 2.77 3 2.77 6 2.77 9 2.77 8 2.77 32 2.80 23 2.80
26 2.80
5 0.914 0.415 0.000- 8 2.77 16 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.79 24 2.80
20 2.80
6 0.914 0.165 1.000- 13 2.77 7 2.77 5 2.77 9 2.77 4 2.77 8 2.77 32 2.79 29 2.80
24 2.82
7 0.664 0.415 1.000- 6 2.77 5 2.77 13 2.77 1 2.77 14 2.77 3 2.77 25 2.80 18 2.80
29 2.80
8 0.164 0.165 0.000- 16 2.77 5 2.77 15 2.77 6 2.77 4 2.77 2 2.77 23 2.79 24 2.80
22 2.81
9 0.914 0.915 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 12 2.77 10 2.77 32 2.80 30 2.80
28 2.80
10 0.914 0.665 0.000- 11 2.77 1 2.77 5 2.77 16 2.77 9 2.77 12 2.77 28 2.79 17 2.79
20 2.81
11 0.664 0.915 1.000- 10 2.77 9 2.77 15 2.77 1 2.77 2 2.77 13 2.77 21 2.80 30 2.80
17 2.80
12 0.164 0.665 1.000- 4 2.77 3 2.77 9 2.77 14 2.77 10 2.77 16 2.77 28 2.79 26 2.79
27 2.80
13 0.664 0.165 1.000- 9 2.77 6 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.80 29 2.80
31 2.80
14 0.414 0.415 1.000- 7 2.77 13 2.77 15 2.77 12 2.77 16 2.77 3 2.77 25 2.79 31 2.80
27 2.80
15 0.414 0.165 0.000- 8 2.77 11 2.77 2 2.77 16 2.77 14 2.77 13 2.77 31 2.79 21 2.79
22 2.81
16 0.164 0.415 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.80 20 2.80
22 2.81
17 0.748 0.748 0.079- 40 2.76 38 2.76 18 2.77 19 2.77 28 2.77 36 2.77 21 2.77 20 2.78
30 2.78 10 2.79 1 2.80 11 2.80
18 0.748 0.498 0.079- 36 2.77 41 2.77 17 2.77 29 2.77 44 2.77 19 2.77 25 2.77 24 2.77
20 2.77 5 2.79 1 2.80 7 2.80
19 0.498 0.748 0.079- 45 2.76 38 2.76 17 2.77 21 2.77 26 2.77 41 2.77 18 2.77 25 2.77
23 2.77 3 2.80 1 2.80 2 2.80
20 0.998 0.498 0.079- 24 2.76 36 2.76 22 2.76 34 2.76 27 2.77 28 2.77 18 2.77 17 2.78
35 2.79 16 2.80 5 2.80 10 2.81
21 0.498 0.998 0.079- 23 2.77 39 2.77 38 2.77 37 2.77 19 2.77 31 2.77 30 2.77 17 2.77
22 2.78 15 2.79 2 2.80 11 2.80
22 0.248 0.249 0.080- 33 2.76 24 2.76 20 2.76 27 2.76 39 2.76 31 2.76 23 2.77 21 2.78
35 2.78 16 2.81 8 2.81 15 2.81
23 0.248 0.998 0.079- 21 2.77 39 2.77 46 2.77 45 2.77 24 2.77 32 2.77 19 2.77 26 2.77
22 2.77 8 2.79 2 2.80 4 2.80
24 0.998 0.249 0.079- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78
35 2.80 8 2.80 5 2.80 6 2.82
25 0.498 0.498 0.079- 43 2.76 42 2.77 41 2.77 29 2.77 19 2.77 18 2.77 26 2.77 31 2.77
27 2.77 14 2.79 3 2.80 7 2.80
26 0.248 0.748 0.079- 43 2.76 47 2.76 45 2.77 19 2.77 25 2.77 23 2.77 28 2.77 32 2.77
27 2.78 3 2.79 12 2.79 4 2.80
27 0.248 0.498 0.079- 43 2.76 22 2.76 20 2.77 31 2.77 34 2.77 28 2.77 25 2.77 26 2.78
33 2.78 16 2.80 14 2.80 12 2.80
28 0.998 0.748 0.079- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.78 34 2.78
32 2.78 10 2.79 12 2.79 9 2.80
29 0.748 0.248 0.079- 42 2.75 44 2.77 32 2.77 48 2.77 18 2.77 25 2.77 30 2.77 31 2.78
24 2.78 6 2.80 13 2.80 7 2.80
30 0.748 0.998 0.079- 40 2.76 37 2.77 48 2.77 29 2.77 21 2.77 31 2.77 32 2.77 17 2.78
28 2.78 13 2.80 9 2.80 11 2.80
31 0.497 0.248 0.079- 42 2.76 22 2.76 27 2.77 37 2.77 21 2.77 25 2.77 30 2.77 29 2.78
33 2.78 15 2.79 14 2.80 13 2.80
32 0.998 0.999 0.079- 47 2.76 29 2.77 46 2.77 48 2.77 23 2.77 30 2.77 26 2.77 24 2.78
28 2.78 6 2.79 4 2.80 9 2.80
33 0.330 0.332 0.157- 49 2.74 35 2.75 22 2.76 34 2.76 39 2.77 27 2.78 37 2.78 31 2.78
43 2.78 42 2.79 50 2.80 51 2.85
34 0.081 0.581 0.157- 35 2.76 33 2.76 20 2.76 27 2.77 40 2.78 43 2.78 36 2.78 28 2.78
47 2.78 53 2.78 55 2.80 51 2.84
35 0.082 0.332 0.158- 33 2.75 34 2.76 36 2.77 39 2.77 22 2.78 46 2.78 44 2.78 58 2.78
57 2.79 20 2.79 24 2.80 51 2.80
36 0.831 0.581 0.157- 20 2.76 18 2.77 41 2.77 44 2.77 38 2.77 17 2.77 35 2.77 34 2.78
40 2.78 55 2.79 64 2.80 58 2.81
37 0.581 0.081 0.157- 42 2.76 30 2.77 31 2.77 21 2.77 40 2.77 48 2.77 38 2.77 39 2.77
33 2.78 50 2.79 56 2.81 52 2.81
38 0.581 0.831 0.157- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.331 0.081 0.157- 22 2.76 45 2.77 46 2.77 21 2.77 23 2.77 38 2.77 35 2.77 37 2.77
33 2.77 50 2.79 57 2.80 61 2.80
40 0.831 0.832 0.156- 30 2.76 28 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78
36 2.78 55 2.79 56 2.81 54 2.81
41 0.582 0.581 0.157- 43 2.77 36 2.77 18 2.77 25 2.77 19 2.77 42 2.77 44 2.77 38 2.78
45 2.78 64 2.80 60 2.80 62 2.80
42 0.582 0.330 0.156- 29 2.75 49 2.75 31 2.76 48 2.76 37 2.76 25 2.77 41 2.77 44 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.332 0.582 0.156- 26 2.76 25 2.76 27 2.76 45 2.76 41 2.77 49 2.77 34 2.78 47 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.832 0.331 0.157- 24 2.75 46 2.76 29 2.77 48 2.77 36 2.77 18 2.77 41 2.77 42 2.77
35 2.78 58 2.80 60 2.80 59 2.81
45 0.331 0.831 0.157- 19 2.76 43 2.76 39 2.77 26 2.77 23 2.77 46 2.77 47 2.77 38 2.78
41 2.78 63 2.80 61 2.80 62 2.81
46 0.081 0.082 0.157- 24 2.76 44 2.76 39 2.77 47 2.77 23 2.77 32 2.77 48 2.77 45 2.77
35 2.78 57 2.80 59 2.80 63 2.81
47 0.080 0.832 0.156- 32 2.76 26 2.76 28 2.76 48 2.76 40 2.77 46 2.77 45 2.77 53 2.78
34 2.78 43 2.78 54 2.81 63 2.81
48 0.831 0.081 0.157- 47 2.76 42 2.76 44 2.77 40 2.77 29 2.77 46 2.77 30 2.77 32 2.77
37 2.77 59 2.80 54 2.80 52 2.80
49 0.416 0.413 0.234- 66 2.71 65 2.71 33 2.74 42 2.75 43 2.77 60 2.77 52 2.77 62 2.78
50 2.79 51 2.80 53 2.80
50 0.416 0.162 0.236- 56 2.76 61 2.76 57 2.78 52 2.78 49 2.79 39 2.79 37 2.79 33 2.80
51 2.81
51 0.163 0.416 0.238- 67 2.74 68 2.77 58 2.77 55 2.78 57 2.79 53 2.80 49 2.80 35 2.80
50 2.81 34 2.84 33 2.85
52 0.666 0.163 0.236- 54 2.76 59 2.77 56 2.77 49 2.77 50 2.78 60 2.78 48 2.80 37 2.81
42 2.82
53 0.164 0.667 0.235- 63 2.74 54 2.75 62 2.77 47 2.78 34 2.78 43 2.79 55 2.80 51 2.80
49 2.80
54 0.915 0.915 0.236- 53 2.75 52 2.76 59 2.77 55 2.77 56 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.912 0.666 0.235- 56 2.75 64 2.76 54 2.77 51 2.78 36 2.79 58 2.79 40 2.79 34 2.80
53 2.80
56 0.665 0.914 0.236- 55 2.75 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.81
40 2.81
57 0.165 0.163 0.236- 63 2.75 61 2.77 59 2.77 50 2.78 35 2.79 58 2.79 51 2.79 46 2.80
39 2.80
58 0.913 0.414 0.236- 60 2.75 64 2.76 59 2.77 51 2.77 35 2.78 55 2.79 57 2.79 44 2.80
36 2.81
59 0.915 0.164 0.236- 54 2.77 58 2.77 52 2.77 60 2.77 57 2.77 63 2.77 48 2.80 46 2.80
44 2.81
60 0.666 0.414 0.236- 58 2.75 64 2.77 59 2.77 49 2.77 62 2.78 52 2.78 41 2.80 44 2.80
42 2.82
61 0.415 0.913 0.236- 62 2.75 50 2.76 64 2.77 57 2.77 63 2.77 56 2.77 38 2.80 45 2.80
39 2.80
62 0.416 0.665 0.236- 66 2.73 61 2.75 64 2.75 63 2.77 53 2.77 60 2.78 49 2.78 41 2.80
45 2.81 43 2.82
63 0.165 0.914 0.236- 53 2.74 57 2.75 61 2.77 59 2.77 62 2.77 54 2.78 45 2.80 46 2.81
47 2.81
64 0.665 0.664 0.236- 62 2.75 55 2.76 58 2.76 61 2.77 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.507 0.367 0.322- 69 0.98 66 1.58 49 2.71
66 0.419 0.530 0.315- 69 0.99 65 1.58 67 2.36 49 2.71 62 2.73
67 0.253 0.457 0.321- 70 1.00 68 1.56 66 2.36 51 2.74
68 0.094 0.564 0.320- 70 0.98 67 1.56 51 2.77
69 0.413 0.446 0.323- 65 0.98 66 0.99
70 0.160 0.463 0.318- 68 0.98 67 1.00
71 0.563 0.447 0.401-
72 0.303 0.575 0.412-
73 0.436 0.446 0.412-
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)
0.663997690 0.665171330 0.999931090
0.414233160 0.914933220 0.999825630
0.414227370 0.665235870 0.999984490
0.164146870 0.915144210 0.999737120
0.914280390 0.414955210 0.000115760
0.914110620 0.165162180 0.999897970
0.664278830 0.414995990 0.999811470
0.164116810 0.165271390 0.000124790
0.914026850 0.915256790 0.999815170
0.914004110 0.665101030 0.000001780
0.664171240 0.915052680 0.999812480
0.164158390 0.665194110 0.999994450
0.664383590 0.164955010 0.999880030
0.414239950 0.415003810 0.999954820
0.414145620 0.164942570 0.000071790
0.164087490 0.414986660 0.000037070
0.747669600 0.747997550 0.078891650
0.747761880 0.498219580 0.078887490
0.497749000 0.748165930 0.079083280
0.998156560 0.497874590 0.079347160
0.497543190 0.998162370 0.078893050
0.247516070 0.248731520 0.079506590
0.247834510 0.998370980 0.078789450
0.998428700 0.248781710 0.079346110
0.497777110 0.498137930 0.078781870
0.247766590 0.748273010 0.078829000
0.247592280 0.498024790 0.078984850
0.997714520 0.747860790 0.078765500
0.747864190 0.248280900 0.078931290
0.747504010 0.998432190 0.078873910
0.497088370 0.248362290 0.078912070
0.997641600 0.998706490 0.078726440
0.330221760 0.331544410 0.157116620
0.081429220 0.581169200 0.156922220
0.082370330 0.332093350 0.158185170
0.831007840 0.580997530 0.156703640
0.581248070 0.081421370 0.156635960
0.581461400 0.831174390 0.156611420
0.331338340 0.080694950 0.156778370
0.831239730 0.831681440 0.156327500
0.581544220 0.580600290 0.156759640
0.582023700 0.330374200 0.156197010
0.331523710 0.581834700 0.156236260
0.832021960 0.330777150 0.156583940
0.330923550 0.831436490 0.156574770
0.081225410 0.081675120 0.156606240
0.080402400 0.832385170 0.156056480
0.831397160 0.081401830 0.156709880
0.416206730 0.413461640 0.233582150
0.415819300 0.162090240 0.235752070
0.162657240 0.415815740 0.238037370
0.665773120 0.163098890 0.236156430
0.164264050 0.667430600 0.234586210
0.914629670 0.914560970 0.235856610
0.912482120 0.666101830 0.235271730
0.664879010 0.913900030 0.235817720
0.165256070 0.162600390 0.236085500
0.913373950 0.414101510 0.236039530
0.914991820 0.163809000 0.235938460
0.665861100 0.413880190 0.235907780
0.415131670 0.913485710 0.235881200
0.415717720 0.664764710 0.236193400
0.165113810 0.914188440 0.235754520
0.664558150 0.664025400 0.235955530
0.507122400 0.366590920 0.321963030
0.419004230 0.529833110 0.315346080
0.252644020 0.456759430 0.321271470
0.093848630 0.563557610 0.319883090
0.412509370 0.445852940 0.322961330
0.160334640 0.463185540 0.317666140
0.563378750 0.446630010 0.400992600
0.303036330 0.575281840 0.411789380
0.435974300 0.446306430 0.411541350
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)
0.66399769 0.66517133 0.99993109
0.41423316 0.91493322 0.99982563
0.41422737 0.66523587 0.99998449
0.16414687 0.91514421 0.99973712
0.91428039 0.41495521 0.00011576
0.91411062 0.16516218 0.99989797
0.66427883 0.41499599 0.99981147
0.16411681 0.16527139 0.00012479
0.91402685 0.91525679 0.99981517
0.91400411 0.66510103 0.00000178
0.66417124 0.91505268 0.99981248
0.16415839 0.66519411 0.99999445
0.66438359 0.16495501 0.99988003
0.41423995 0.41500381 0.99995482
0.41414562 0.16494257 0.00007179
0.16408749 0.41498666 0.00003707
0.74766960 0.74799755 0.07889165
0.74776188 0.49821958 0.07888749
0.49774900 0.74816593 0.07908328
0.99815656 0.49787459 0.07934716
0.49754319 0.99816237 0.07889305
0.24751607 0.24873152 0.07950659
0.24783451 0.99837098 0.07878945
0.99842870 0.24878171 0.07934611
0.49777711 0.49813793 0.07878187
0.24776659 0.74827301 0.07882900
0.24759228 0.49802479 0.07898485
0.99771452 0.74786079 0.07876550
0.74786419 0.24828090 0.07893129
0.74750401 0.99843219 0.07887391
0.49708837 0.24836229 0.07891207
0.99764160 0.99870649 0.07872644
0.33022176 0.33154441 0.15711662
0.08142922 0.58116920 0.15692222
0.08237033 0.33209335 0.15818517
0.83100784 0.58099753 0.15670364
0.58124807 0.08142137 0.15663596
0.58146140 0.83117439 0.15661142
0.33133834 0.08069495 0.15677837
0.83123973 0.83168144 0.15632750
0.58154422 0.58060029 0.15675964
0.58202370 0.33037420 0.15619701
0.33152371 0.58183470 0.15623626
0.83202196 0.33077715 0.15658394
0.33092355 0.83143649 0.15657477
0.08122541 0.08167512 0.15660624
0.08040240 0.83238517 0.15605648
0.83139716 0.08140183 0.15670988
0.41620673 0.41346164 0.23358215
0.41581930 0.16209024 0.23575207
0.16265724 0.41581574 0.23803737
0.66577312 0.16309889 0.23615643
0.16426405 0.66743060 0.23458621
0.91462967 0.91456097 0.23585661
0.91248212 0.66610183 0.23527173
0.66487901 0.91390003 0.23581772
0.16525607 0.16260039 0.23608550
0.91337395 0.41410151 0.23603953
0.91499182 0.16380900 0.23593846
0.66586110 0.41388019 0.23590778
0.41513167 0.91348571 0.23588120
0.41571772 0.66476471 0.23619340
0.16511381 0.91418844 0.23575452
0.66455815 0.66402540 0.23595553
0.50712240 0.36659092 0.32196303
0.41900423 0.52983311 0.31534608
0.25264402 0.45675943 0.32127147
0.09384863 0.56355761 0.31988309
0.41250937 0.44585294 0.32296133
0.16033464 0.46318554 0.31766614
0.56337875 0.44663001 0.40099260
0.30303633 0.57528184 0.41178938
0.43597430 0.44630643 0.41154135
position of ions in cartesian coordinates (Angst):
11.04901956 6.38666700 29.05040873
9.66444776 8.78476498 29.04734486
8.28019886 6.38728669 29.05196013
6.89293577 8.78679081 29.04477343
12.43681826 3.98420772 0.00336311
11.05022094 1.58581075 29.04944651
9.66530212 3.98459927 29.04693348
2.73572024 1.58685933 0.00362545
15.20740393 8.78787175 29.04704097
13.82042594 6.38599202 0.00005171
12.43614839 8.78591198 29.04696282
5.50747768 6.38688573 29.05224949
8.28037399 1.58382160 29.04892531
6.89318950 3.98467435 29.05109814
5.50594177 1.58370216 0.00208567
4.11967921 3.98450969 0.00107697
12.43582461 7.18192600 2.29199262
11.05221610 4.78367363 2.29187176
9.66591341 7.18354271 2.29755993
13.82640435 4.78036120 2.30522628
11.04947430 9.58389273 2.29203329
4.12301650 2.38820484 2.30985811
8.28213565 9.58589570 2.28902346
12.44858769 2.38868674 2.30519578
8.28020742 4.78288967 2.28880325
6.89497711 7.18457084 2.29017249
5.50580613 4.78180335 2.29470030
15.20728942 7.18061290 2.28832766
9.66782790 2.38387820 2.29314426
13.82226056 9.58648341 2.29147723
6.88795273 2.38465967 2.29258587
16.59703149 9.58911712 2.28719287
5.49903527 3.18333585 4.56461658
4.12447982 5.58011746 4.55896879
2.75417436 3.18860652 4.59566053
12.43403111 5.57846917 4.55261851
6.89559429 0.78177028 4.55065225
11.05417761 7.98055149 4.54993930
4.12084332 0.77479553 4.55478960
13.82625569 7.98541995 4.54169074
9.66605091 5.57465505 4.55424545
8.28425111 3.17210004 4.53789969
6.90094149 5.58650728 4.53904000
11.05819046 3.17596898 4.54914094
8.27794255 7.98306806 4.54887453
1.35329989 0.78420667 4.54978881
5.50569866 7.99217684 4.53381695
9.66886382 0.78158267 4.55279980
6.90644605 3.96986715 6.78612456
5.50868594 1.55631540 6.84916597
4.10841813 3.99247013 6.91555944
8.28549026 1.56599999 6.86091360
5.52104700 6.40835947 6.81529492
15.21023009 8.78119081 6.85220311
13.80909968 6.39560123 6.83521093
12.43760570 8.77484477 6.85107326
2.73354455 1.56121363 6.85885291
12.42203621 3.97601089 6.85751737
11.05248943 1.57281814 6.85458105
9.67665920 3.97388588 6.85368972
9.66638525 8.77086666 6.85291751
8.29411037 6.38276283 6.86198767
6.89835787 8.77761395 6.84923715
11.04888092 6.37566431 6.85507697
7.65459348 3.51983621 9.35380219
7.58256104 5.08721210 9.16156384
5.33306182 4.38559248 9.33371070
4.16454361 5.41101913 9.29337492
7.04501333 4.28087341 9.38280521
4.34525981 4.44729301 9.22896717
8.72199466 4.28833448 11.64980171
6.54877932 5.52358976 11.96347420
7.30768056 4.28522761 11.95626833
--------------------------------------------------------------------------------------------------------
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 4694 (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) : 0.4217970E+04 (-0.2538154E+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 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14407.254749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010559 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64166672
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -401045.16805482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.38646931
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00195699
eigenvalues EBANDS = 2463.42960948
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4217.97044586 eV
energy without entropy = 4217.97240285 energy(sigma->0) = 4217.97109819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4322893E+04 (-0.3927543E+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 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14407.254749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010559 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64166672
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -401045.16805482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.38646931
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00449263
eigenvalues EBANDS = -1859.46129710
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.92299637 eV
energy without entropy = -104.91850373 energy(sigma->0) = -104.92149882
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3222811E+03 (-0.3009846E+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 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14407.254749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010559 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64166672
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -401045.16805482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.38646931
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01148070
eigenvalues EBANDS = -2181.75841504
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.20414097 eV
energy without entropy = -427.21562167 energy(sigma->0) = -427.20796787
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10824
total energy-change (2. order) :-0.8528500E+01 (-0.8427870E+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 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14407.254749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010559 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64166672
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -401045.16805482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.38646931
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01276005
eigenvalues EBANDS = -2190.28819474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.73264132 eV
energy without entropy = -435.74540137 energy(sigma->0) = -435.73689467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11216
total energy-change (2. order) :-0.2818365E+00 (-0.2811469E+00)
number of electron 674.0000009 magnetization 69.8760060
augmentation part 188.3691290 magnetization 53.6240407
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14407.254749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010559 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99498E+01 rms(broyden)= 0.99494E+01
rms(prec ) = 0.10025E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64166672
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -401045.16805482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.38646931
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01278618
eigenvalues EBANDS = -2190.57005734
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.01447779 eV
energy without entropy = -436.02726397 energy(sigma->0) = -436.01873985
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9708
total energy-change (2. order) : 0.4752917E+02 (-0.1100583E+02)
number of electron 674.0000009 magnetization 67.0431739
augmentation part 199.4064720 magnetization 50.6332417
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.766629 electrons x Angstroem
Tr[quadrupol] -14394.654428
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017194 eV
added-field ion interaction 36.426034 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71686E+01 rms(broyden)= 0.71679E+01
rms(prec ) = 0.76507E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9200
0.9200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.06106605
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400194.67601731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92740230
PAW double counting = 52074.13097953 -50365.94896266
entropy T*S EENTRO = 0.02028311
eigenvalues EBANDS = -2944.83084681
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.48530734 eV
energy without entropy = -388.50559046 energy(sigma->0) = -388.49206838
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11245
total energy-change (2. order) :-0.3831681E+03 (-0.4059360E+02)
number of electron 674.0000009 magnetization 65.4439467
augmentation part 182.2607906 magnetization 47.8388426
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -6.239168 electrons x Angstroem
Tr[quadrupol] -14407.476080
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.138824 eV
added-field ion interaction -240.605459 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14486E+02 rms(broyden)= 0.14486E+02
rms(prec ) = 0.19357E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6197
1.0830 0.1565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1111.90794261
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -401063.07217249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.42247292
PAW double counting = 56087.49808245 -54413.13985336
entropy T*S EENTRO = 0.00636276
eigenvalues EBANDS = -2140.10705978
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -771.65343644 eV
energy without entropy = -771.65979920 energy(sigma->0) = -771.65555736
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10071
total energy-change (2. order) : 0.2749900E+03 (-0.1117186E+02)
number of electron 674.0000009 magnetization 62.6818616
augmentation part 196.2259191 magnetization 50.1596369
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 2.437222 electrons x Angstroem
Tr[quadrupol] -14410.793235
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.173777 eV
added-field ion interaction 86.716570 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90745E+01 rms(broyden)= 0.90741E+01
rms(prec ) = 0.10311E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6357
1.4122 0.3342 0.1606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1440.19501757
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400780.34889114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.67810912
PAW double counting = 58053.16187380 -56403.37611163
entropy T*S EENTRO = -0.00556218
eigenvalues EBANDS = -2451.79865026
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.66342627 eV
energy without entropy = -496.65786408 energy(sigma->0) = -496.66157221
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10197
total energy-change (2. order) : 0.8615620E+02 (-0.6753977E+01)
number of electron 674.0000009 magnetization 60.3253406
augmentation part 200.9011261 magnetization 48.3048704
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.211110 electrons x Angstroem
Tr[quadrupol] -14388.765809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001304 eV
added-field ion interaction -8.771067 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54504E+01 rms(broyden)= 0.54502E+01
rms(prec ) = 0.71147E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7080
1.7065 0.6143 0.3886 0.1227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.87985445
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400162.42582789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.94171129
PAW double counting = 60733.39666222 -59112.48383228
entropy T*S EENTRO = -0.00284613
eigenvalues EBANDS = -2863.64373217
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.50722206 eV
energy without entropy = -410.50437593 energy(sigma->0) = -410.50627335
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10306
total energy-change (2. order) : 0.1513187E+02 (-0.4125332E+01)
number of electron 674.0000009 magnetization 58.6270611
augmentation part 200.0991658 magnetization 43.7827327
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -2.238723 electrons x Angstroem
Tr[quadrupol] -14412.100391
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.146624 eV
added-field ion interaction -79.653953 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43145E+01 rms(broyden)= 0.43140E+01
rms(prec ) = 0.61253E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6922
1.8603 0.6490 0.4125 0.4125 0.1265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1273.85164878
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400750.42580063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.54463978
PAW double counting = 61214.93323584 -59587.18103369
entropy T*S EENTRO = -0.01253574
eigenvalues EBANDS = -2196.91629695
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.37535416 eV
energy without entropy = -395.36281842 energy(sigma->0) = -395.37117558
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10323
total energy-change (2. order) : 0.3389322E+01 (-0.2430593E+01)
number of electron 674.0000009 magnetization 56.9055144
augmentation part 199.3958229 magnetization 41.2082724
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.503878 electrons x Angstroem
Tr[quadrupol] -14424.372848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007428 eV
added-field ion interaction -19.431405 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46959E+01 rms(broyden)= 0.46957E+01
rms(prec ) = 0.60047E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6773
2.1574 0.7348 0.4206 0.4206 0.1288 0.2015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.21339238
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400974.64184452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80120269
PAW double counting = 61691.26845580 -60065.10444221
entropy T*S EENTRO = -0.00695730
eigenvalues EBANDS = -2030.34662794
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.98603265 eV
energy without entropy = -391.97907535 energy(sigma->0) = -391.98371355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9966
total energy-change (2. order) : 0.1590903E+02 (-0.7692596E+00)
number of electron 674.0000009 magnetization 55.9383590
augmentation part 200.4575303 magnetization 39.9723185
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.150269 electrons x Angstroem
Tr[quadrupol] -14416.293570
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000661 eV
added-field ion interaction 6.691635 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29233E+01 rms(broyden)= 0.29224E+01
rms(prec ) = 0.36977E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6380
2.0686 0.6361 0.6361 0.3714 0.3714 0.1277 0.2547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.34319957
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400785.07119857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97899384
PAW double counting = 62427.85053848 -60810.80170075
entropy T*S EENTRO = 0.00921760
eigenvalues EBANDS = -2220.21684140
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.07700280 eV
energy without entropy = -376.08622039 energy(sigma->0) = -376.08007533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10167
total energy-change (2. order) : 0.4577679E+00 (-0.3108312E+00)
number of electron 674.0000009 magnetization 55.2778070
augmentation part 200.8565597 magnetization 39.1505325
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.308581 electrons x Angstroem
Tr[quadrupol] -14411.772853
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002786 eV
added-field ion interaction 10.058659 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24094E+01 rms(broyden)= 0.24093E+01
rms(prec ) = 0.31353E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6027
2.0925 0.5847 0.4989 0.4989 0.3984 0.3984 0.1280 0.2221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.70809868
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400682.00846789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.64015672
PAW double counting = 62196.91683175 -60578.12766592
entropy T*S EENTRO = 0.00010589
eigenvalues EBANDS = -2326.57908260
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.61923492 eV
energy without entropy = -375.61934081 energy(sigma->0) = -375.61927022
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10130
total energy-change (2. order) : 0.1143670E+01 (-0.1365248E+00)
number of electron 674.0000009 magnetization 53.9011730
augmentation part 200.9171700 magnetization 38.2292391
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.311910 electrons x Angstroem
Tr[quadrupol] -14408.670401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002846 eV
added-field ion interaction 8.305909 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16032E+01 rms(broyden)= 0.16031E+01
rms(prec ) = 0.19184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6220
2.1417 0.7337 0.7337 0.6345 0.3959 0.3959 0.1279 0.2372 0.1975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.95528851
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400623.70468216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.87945012
PAW double counting = 62224.04959433 -60605.55190265
entropy T*S EENTRO = -0.01336985
eigenvalues EBANDS = -2379.92073197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.47556521 eV
energy without entropy = -374.46219536 energy(sigma->0) = -374.47110859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10455
total energy-change (2. order) :-0.2763073E+01 (-0.1218663E+00)
number of electron 674.0000009 magnetization 51.9753205
augmentation part 201.0435472 magnetization 36.0438496
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.352606 electrons x Angstroem
Tr[quadrupol] -14403.838573
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003637 eV
added-field ion interaction 8.337578 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12461E+01 rms(broyden)= 0.12460E+01
rms(prec ) = 0.13896E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6259
2.1025 0.8773 0.8773 0.5560 0.5560 0.3653 0.3653 0.1279 0.2311 0.2008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.98616607
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400529.16609509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.91662763
PAW double counting = 62320.42160633 -60702.96821996
entropy T*S EENTRO = -0.00767138
eigenvalues EBANDS = -2473.25184070
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.23863865 eV
energy without entropy = -377.23096726 energy(sigma->0) = -377.23608152
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10567
total energy-change (2. order) :-0.5448731E+01 (-0.1229927E+00)
number of electron 674.0000009 magnetization 49.3765581
augmentation part 200.9523754 magnetization 34.0985696
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.419438 electrons x Angstroem
Tr[quadrupol] -14402.733097
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005147 eV
added-field ion interaction 23.683775 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13985E+01 rms(broyden)= 0.13985E+01
rms(prec ) = 0.16932E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6477
1.8950 1.1197 1.1197 0.6751 0.6751 0.3585 0.3585 0.3656 0.1279 0.2423
0.1873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.33085341
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400510.45088362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.95611106
PAW double counting = 62248.94195442 -60629.79249942
entropy T*S EENTRO = -0.01512729
eigenvalues EBANDS = -2511.48856652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.68736951 eV
energy without entropy = -382.67224222 energy(sigma->0) = -382.68232708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11083
total energy-change (2. order) :-0.4417799E+01 (-0.1686030E+00)
number of electron 674.0000009 magnetization 47.0842246
augmentation part 200.5731471 magnetization 32.0935062
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.507326 electrons x Angstroem
Tr[quadrupol] -14403.116931
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007530 eV
added-field ion interaction 19.564355 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97410E+00 rms(broyden)= 0.97407E+00
rms(prec ) = 0.11016E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6661
1.7976 1.7976 0.9600 0.6872 0.6872 0.5657 0.3575 0.3575 0.1279 0.2493
0.2223 0.1839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.20905063
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400542.25295663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.17624320
PAW double counting = 62112.03840180 -60489.86367202
entropy T*S EENTRO = -0.00519433
eigenvalues EBANDS = -2480.23782912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.10516803 eV
energy without entropy = -387.09997370 energy(sigma->0) = -387.10343659
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10566
total energy-change (2. order) :-0.3686858E+01 (-0.8313958E-01)
number of electron 674.0000009 magnetization 44.6807294
augmentation part 200.4467009 magnetization 30.1192959
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.578464 electrons x Angstroem
Tr[quadrupol] -14403.651865
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009789 eV
added-field ion interaction 34.389151 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68993E+00 rms(broyden)= 0.68991E+00
rms(prec ) = 0.75459E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6746
1.9592 1.9592 0.9270 0.6680 0.6680 0.6424 0.3715 0.3715 0.4194 0.1279
0.2363 0.2363 0.1826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.03158687
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400546.93850607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.52259088
PAW double counting = 62100.12223499 -60477.25694836
entropy T*S EENTRO = -0.00888965
eigenvalues EBANDS = -2492.09488272
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.79202561 eV
energy without entropy = -390.78313597 energy(sigma->0) = -390.78906240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10720
total energy-change (2. order) :-0.3395651E+01 (-0.6057319E-01)
number of electron 674.0000009 magnetization 41.1141149
augmentation part 200.4542717 magnetization 27.2917620
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.636608 electrons x Angstroem
Tr[quadrupol] -14403.083701
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011856 eV
added-field ion interaction 39.745162 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68427E+00 rms(broyden)= 0.68427E+00
rms(prec ) = 0.78324E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7154
2.1531 2.1531 0.9068 0.9068 0.7048 0.7048 0.6543 0.3686 0.3686 0.1279
0.3156 0.2422 0.2254 0.1834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.38553157
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400531.61971793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.11146353
PAW double counting = 62139.62914053 -60517.24132256
entropy T*S EENTRO = -0.01353563
eigenvalues EBANDS = -2513.27002427
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.18767631 eV
energy without entropy = -394.17414068 energy(sigma->0) = -394.18316443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11663
total energy-change (2. order) :-0.3789543E+01 (-0.1211735E+00)
number of electron 674.0000009 magnetization 37.8083740
augmentation part 200.4725032 magnetization 25.2371237
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.656170 electrons x Angstroem
Tr[quadrupol] -14402.800034
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012596 eV
added-field ion interaction 42.924248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71855E+00 rms(broyden)= 0.71854E+00
rms(prec ) = 0.84494E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7346
2.3050 2.3050 1.0780 1.0780 0.6985 0.6985 0.5763 0.4676 0.3640 0.3640
0.1279 0.3097 0.2388 0.2241 0.1830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.56387728
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400520.52824543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.57140540
PAW double counting = 62139.27982106 -60517.22747432
entropy T*S EENTRO = -0.01696382
eigenvalues EBANDS = -2528.45042802
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.97721939 eV
energy without entropy = -397.96025557 energy(sigma->0) = -397.97156479
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11808
total energy-change (2. order) :-0.2942235E+01 (-0.1072375E+00)
number of electron 674.0000009 magnetization 34.6254861
augmentation part 200.4071207 magnetization 23.3662442
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.648823 electrons x Angstroem
Tr[quadrupol] -14403.103771
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012316 eV
added-field ion interaction 38.571956 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67396E+00 rms(broyden)= 0.67395E+00
rms(prec ) = 0.77486E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7581
2.4996 2.4996 1.2414 1.2414 0.6795 0.6795 0.6076 0.6076 0.3645 0.3645
0.1279 0.3338 0.1832 0.2383 0.2383 0.2221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.21186590
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400527.88769993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.52982418
PAW double counting = 62099.93025167 -60477.77084031
entropy T*S EENTRO = -0.01753072
eigenvalues EBANDS = -2517.74611325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.91945401 eV
energy without entropy = -400.90192329 energy(sigma->0) = -400.91361044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11777
total energy-change (2. order) :-0.2785310E+01 (-0.8796855E-01)
number of electron 674.0000009 magnetization 29.1536586
augmentation part 200.3160611 magnetization 19.0706736
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.577067 electrons x Angstroem
Tr[quadrupol] -14403.808212
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009742 eV
added-field ion interaction 32.584343 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60305E+00 rms(broyden)= 0.60304E+00
rms(prec ) = 0.69517E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8276
3.7460 2.3796 1.3853 1.3853 0.6806 0.6806 0.6701 0.6701 0.4598 0.3657
0.3657 0.1279 0.2985 0.2413 0.2252 0.1831 0.2039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.22682649
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400543.16473601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.44083602
PAW double counting = 62031.53303840 -60409.01816104
entropy T*S EENTRO = -0.01624808
eigenvalues EBANDS = -2497.53710806
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.70476383 eV
energy without entropy = -403.68851575 energy(sigma->0) = -403.69934780
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12818
total energy-change (2. order) :-0.3921409E+01 (-0.1816778E+00)
number of electron 674.0000009 magnetization 25.9547896
augmentation part 200.1138695 magnetization 18.1617556
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.386346 electrons x Angstroem
Tr[quadrupol] -14405.325995
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004367 eV
added-field ion interaction 17.204353 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61199E+00 rms(broyden)= 0.61198E+00
rms(prec ) = 0.71563E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8502
4.3559 2.5000 1.4292 1.4292 0.6867 0.6867 0.6856 0.6856 0.5631 0.3661
0.3661 0.1279 0.2944 0.2944 0.2366 0.2257 0.1832 0.1869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.85221170
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400578.27679538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.46665837
PAW double counting = 61904.73686640 -60281.57296003
entropy T*S EENTRO = -0.02289412
eigenvalues EBANDS = -2448.64004842
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.62617302 eV
energy without entropy = -407.60327891 energy(sigma->0) = -407.61854165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11722
total energy-change (2. order) :-0.1977651E+01 (-0.5917398E-01)
number of electron 674.0000009 magnetization 25.0017622
augmentation part 200.0150581 magnetization 18.7261516
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.207620 electrons x Angstroem
Tr[quadrupol] -14406.797161
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001261 eV
added-field ion interaction 8.006605 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63108E+00 rms(broyden)= 0.63107E+00
rms(prec ) = 0.75033E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8076
4.3382 2.4808 1.4243 1.4243 0.6861 0.6861 0.6882 0.6882 0.5655 0.3660
0.3660 0.1279 0.2977 0.2977 0.2375 0.2255 0.1832 0.1886 0.0731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.65756973
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400605.28787746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.92634124
PAW double counting = 61818.24653363 -60194.68894295
entropy T*S EENTRO = -0.02303851
eigenvalues EBANDS = -2413.26519828
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.60382416 eV
energy without entropy = -409.58078565 energy(sigma->0) = -409.59614465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10578
total energy-change (2. order) :-0.2924499E+00 (-0.6876341E-02)
number of electron 674.0000009 magnetization 24.6397812
augmentation part 199.9945270 magnetization 18.8052986
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.181260 electrons x Angstroem
Tr[quadrupol] -14407.833922
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000961 eV
added-field ion interaction 14.561439 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59362E+00 rms(broyden)= 0.59362E+00
rms(prec ) = 0.69543E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7968
4.3260 2.4525 1.4166 1.4166 0.4920 0.6868 0.6868 0.6988 0.6988 0.5828
0.3660 0.3660 0.1279 0.3039 0.3039 0.2368 0.2258 0.1829 0.1828 0.1828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.21270369
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400614.79744230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.68452759
PAW double counting = 61792.88371940 -60169.23758971
entropy T*S EENTRO = -0.02381493
eigenvalues EBANDS = -2410.44916621
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.89627403 eV
energy without entropy = -409.87245910 energy(sigma->0) = -409.88833572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10753
total energy-change (2. order) :-0.2297616E+00 (-0.1925373E-02)
number of electron 674.0000009 magnetization 24.8697976
augmentation part 199.9881965 magnetization 19.2240816
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.187542 electrons x Angstroem
Tr[quadrupol] -14408.285749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001029 eV
added-field ion interaction 18.982950 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58005E+00 rms(broyden)= 0.58005E+00
rms(prec ) = 0.67136E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8016
4.3370 2.4284 1.4100 1.4100 1.0900 0.6888 0.6888 0.7027 0.7027 0.6004
0.3659 0.3659 0.1279 0.2963 0.2963 0.2449 0.2449 0.2353 0.2258 0.1832
0.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.63414650
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400618.07262218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.46120841
PAW double counting = 61784.78781872 -60161.12860256
entropy T*S EENTRO = -0.02397404
eigenvalues EBANDS = -2411.61479899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.12603568 eV
energy without entropy = -410.10206164 energy(sigma->0) = -410.11804433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10274
total energy-change (2. order) : 0.2280150E-01 (-0.3437617E-03)
number of electron 674.0000009 magnetization 27.2187635
augmentation part 199.9894565 magnetization 21.4482861
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.216131 electrons x Angstroem
Tr[quadrupol] -14408.242157
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001367 eV
added-field ion interaction 23.811341 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56305E+00 rms(broyden)= 0.56305E+00
rms(prec ) = 0.64450E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8632
4.3482 2.6631 2.3952 1.3746 1.3746 0.6926 0.6926 0.7356 0.7356 0.5631
0.5631 0.3653 0.3653 0.4220 0.1279 0.2970 0.2636 0.2394 0.2249 0.1831
0.1904 0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.46220008
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400616.57813677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.45940122
PAW double counting = 61789.41983486 -60165.76556066
entropy T*S EENTRO = -0.02508604
eigenvalues EBANDS = -2417.90667532
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.10323418 eV
energy without entropy = -410.07814814 energy(sigma->0) = -410.09487217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13772
total energy-change (2. order) : 0.4942029E+00 (-0.9720417E-02)
number of electron 674.0000009 magnetization 30.9688872
augmentation part 200.0266157 magnetization 23.8870220
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.251095 electrons x Angstroem
Tr[quadrupol] -14406.829508
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001845 eV
added-field ion interaction 17.924063 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60714E+00 rms(broyden)= 0.60714E+00
rms(prec ) = 0.72225E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9905
5.1944 4.7411 2.4394 1.3684 1.3684 0.8638 0.8638 0.6908 0.6908 0.6583
0.6583 0.4811 0.3655 0.3655 0.1279 0.3182 0.3182 0.2543 0.2429 0.2244
0.1831 0.1915 0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.57444404
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400599.99537377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.00363095
PAW double counting = 61811.40950418 -60187.73601134
entropy T*S EENTRO = -0.02324195
eigenvalues EBANDS = -2428.67277185
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.60903129 eV
energy without entropy = -409.58578934 energy(sigma->0) = -409.60128397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15316
total energy-change (2. order) : 0.6271672E+00 (-0.1614530E-01)
number of electron 674.0000009 magnetization 35.0751743
augmentation part 200.0617662 magnetization 26.0517065
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.335021 electrons x Angstroem
Tr[quadrupol] -14405.203518
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003284 eV
added-field ion interaction 17.917562 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61877E+00 rms(broyden)= 0.61876E+00
rms(prec ) = 0.73566E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0670
7.4228 4.8577 2.4755 1.3716 1.3716 0.9100 0.9100 0.6881 0.6881 0.6645
0.6645 0.5053 0.3655 0.3655 0.1279 0.3354 0.3354 0.2950 0.2411 0.2457
0.2246 0.1831 0.1908 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.56650418
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400580.55829723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.93622527
PAW double counting = 61816.37550512 -60192.55063366
entropy T*S EENTRO = -0.01021217
eigenvalues EBANDS = -2448.57174410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.98186413 eV
energy without entropy = -408.97165196 energy(sigma->0) = -408.97846007
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14995
total energy-change (2. order) : 0.6797724E+00 (-0.1268354E-01)
number of electron 674.0000009 magnetization 23.9712984
augmentation part 200.0431932 magnetization 13.8325759
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.453093 electrons x Angstroem
Tr[quadrupol] -14403.645774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006006 eV
added-field ion interaction 20.176663 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67576E+00 rms(broyden)= 0.67576E+00
rms(prec ) = 0.74524E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9627
6.8182 2.3400 1.9469 1.9469 1.4241 1.4241 0.9072 0.9072 0.6892 0.6892
0.6400 0.6400 0.6037 0.3654 0.3654 0.1279 0.3445 0.3345 0.2959 0.2460
0.2432 0.2245 0.1831 0.1911 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.82288238
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400562.11655646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.91726809
PAW double counting = 61849.07926446 -60225.20887775
entropy T*S EENTRO = -0.01120684
eigenvalues EBANDS = -2469.61565408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.30209176 eV
energy without entropy = -408.29088492 energy(sigma->0) = -408.29835614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17148
total energy-change (2. order) :-0.3183189E+01 (-0.1055136E+00)
number of electron 674.0000009 magnetization 16.5395894
augmentation part 199.9824622 magnetization 10.6608033
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.022918 electrons x Angstroem
Tr[quadrupol] -14408.499147
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 0.610279 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74698E+00 rms(broyden)= 0.74696E+00
rms(prec ) = 0.86043E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0592
8.9207 2.4014 2.4014 2.3355 1.4677 1.4677 0.9624 0.9624 0.6882 0.6882
0.6352 0.6352 0.5678 0.3655 0.3655 0.3957 0.3707 0.1279 0.3011 0.2482
0.2428 0.2241 0.2203 0.1831 0.1911 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.26248856
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400633.62959131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.62602246
PAW double counting = 61727.48336558 -60103.64852429
entropy T*S EENTRO = -0.02241160
eigenvalues EBANDS = -2378.38741844
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.48528059 eV
energy without entropy = -411.46286899 energy(sigma->0) = -411.47781006
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16834
total energy-change (2. order) :-0.1158666E+01 (-0.5646225E-01)
number of electron 674.0000009 magnetization 7.0888716
augmentation part 199.9000526 magnetization 4.2975293
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.207681 electrons x Angstroem
Tr[quadrupol] -14412.226929
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001262 eV
added-field ion interaction -14.205338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63559E+00 rms(broyden)= 0.63556E+00
rms(prec ) = 0.66136E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1664
11.6754 2.7695 2.7695 2.3436 1.5079 1.5079 0.9898 0.9898 0.6879 0.6879
0.6481 0.6481 0.5100 0.5100 0.3655 0.3655 0.3666 0.1279 0.2984 0.2851
0.2444 0.2444 0.2246 0.1911 0.1832 0.1702 0.1814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.44562572
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400694.92040411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.46233374
PAW double counting = 61639.79607178 -60015.85792630
entropy T*S EENTRO = -0.00158278
eigenvalues EBANDS = -2302.39885341
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.64394691 eV
energy without entropy = -412.64236413 energy(sigma->0) = -412.64341932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16702
total energy-change (2. order) :-0.2565761E+01 (-0.5202363E-01)
number of electron 674.0000009 magnetization 5.5487984
augmentation part 199.6460026 magnetization 4.1746205
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.592965 electrons x Angstroem
Tr[quadrupol] -14417.472066
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010286 eV
added-field ion interaction -26.405313 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49671E+00 rms(broyden)= 0.49624E+00
rms(prec ) = 0.53884E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1524
12.2857 2.7720 2.7720 2.3377 1.5237 1.5237 0.9381 0.9381 0.6877 0.6877
0.6507 0.6507 0.5150 0.5150 0.3655 0.3655 0.3766 0.1279 0.2907 0.2572
0.2572 0.2439 0.2400 0.2242 0.1912 0.1831 0.1685 0.1786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.23662597
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400769.26026942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.14289995
PAW double counting = 61546.20176517 -59921.98661610
entropy T*S EENTRO = 0.01044490
eigenvalues EBANDS = -2216.38534702
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.20970810 eV
energy without entropy = -415.22015300 energy(sigma->0) = -415.21318973
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13169
total energy-change (2. order) :-0.3045902E+00 (-0.4648350E-02)
number of electron 674.0000009 magnetization 3.9800324
augmentation part 199.8396720 magnetization 3.0898224
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.565260 electrons x Angstroem
Tr[quadrupol] -14416.992427
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009348 eV
added-field ion interaction -40.350284 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40578E+00 rms(broyden)= 0.40559E+00
rms(prec ) = 0.44416E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1656
13.4518 2.7357 2.7357 2.2263 1.5417 1.5417 0.8971 0.8971 0.6877 0.6877
0.7052 0.7052 0.4990 0.4990 0.3891 0.3891 0.3657 0.3657 0.3656 0.1279
0.2997 0.2535 0.2535 0.2414 0.2246 0.1831 0.1911 0.1708 0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.29259405
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400763.68160935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.83035656
PAW double counting = 61532.80011061 -59908.59519640
entropy T*S EENTRO = 0.00846774
eigenvalues EBANDS = -2207.99980995
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.51429828 eV
energy without entropy = -415.52276603 energy(sigma->0) = -415.51712086
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11884
total energy-change (2. order) :-0.7156480E-01 (-0.2309644E-02)
number of electron 674.0000009 magnetization 6.8604798
augmentation part 199.7018276 magnetization 6.1726811
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.631255 electrons x Angstroem
Tr[quadrupol] -14417.480454
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011658 eV
added-field ion interaction -52.594936 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41111E+00 rms(broyden)= 0.41095E+00
rms(prec ) = 0.46270E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1971
13.7720 2.9941 2.9941 2.1471 1.5821 1.5821 1.0172 1.0172 0.8528 0.8528
0.6895 0.6895 0.6684 0.5643 0.5643 0.4710 0.3655 0.3655 0.3627 0.1279
0.2965 0.2965 0.2449 0.2449 0.2244 0.2086 0.1831 0.1911 0.1698 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.04563153
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400776.17502461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.72275984
PAW double counting = 61582.66092336 -59959.02395284
entropy T*S EENTRO = 0.00484614
eigenvalues EBANDS = -2182.65183495
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.58586308 eV
energy without entropy = -415.59070922 energy(sigma->0) = -415.58747846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14734
total energy-change (2. order) :-0.4770224E+00 (-0.9923886E-02)
number of electron 674.0000009 magnetization 4.1777214
augmentation part 199.9683424 magnetization 3.1766056
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.470861 electrons x Angstroem
Tr[quadrupol] -14415.529386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006486 eV
added-field ion interaction -42.040949 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34727E+00 rms(broyden)= 0.34692E+00
rms(prec ) = 0.39678E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2658
16.3878 2.9657 2.9657 1.8159 1.8159 1.6959 1.0617 1.0617 1.0234 1.0234
0.6884 0.6884 0.5747 0.5747 0.5555 0.5555 0.3655 0.3655 0.3570 0.3445
0.1279 0.3023 0.2746 0.2438 0.2438 0.2238 0.2184 0.1911 0.1831 0.1698
0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.60479027
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400724.78823777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.07756119
PAW double counting = 61652.48353270 -60029.55298272
entropy T*S EENTRO = 0.00718213
eigenvalues EBANDS = -2243.72551968
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.06288543 eV
energy without entropy = -416.07006757 energy(sigma->0) = -416.06527948
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13891
total energy-change (2. order) :-0.3135879E+00 (-0.6177247E-02)
number of electron 674.0000009 magnetization 2.2953042
augmentation part 199.9961323 magnetization 1.7938940
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.555108 electrons x Angstroem
Tr[quadrupol] -14416.463952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009015 eV
added-field ion interaction -49.562991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31125E+00 rms(broyden)= 0.31123E+00
rms(prec ) = 0.38016E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2968
18.1598 2.8338 2.8338 2.0289 2.0289 1.4427 1.1654 1.1654 1.0419 1.0419
0.6880 0.6880 0.6080 0.6080 0.5313 0.5313 0.3654 0.3654 0.4070 0.3588
0.1279 0.3089 0.2905 0.2434 0.2434 0.2245 0.2240 0.2240 0.1911 0.1831
0.1697 0.1745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.08021940
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400730.33398237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.62489390
PAW double counting = 61680.31244524 -60057.96275516
entropy T*S EENTRO = 0.00626705
eigenvalues EBANDS = -2229.93434983
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37647332 eV
energy without entropy = -416.38274037 energy(sigma->0) = -416.37856234
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12213
total energy-change (2. order) :-0.1510140E+00 (-0.2371163E-02)
number of electron 674.0000009 magnetization 1.0580814
augmentation part 200.0092311 magnetization 0.9026700
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.609188 electrons x Angstroem
Tr[quadrupol] -14416.964810
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010857 eV
added-field ion interaction -54.391511 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26439E+00 rms(broyden)= 0.26438E+00
rms(prec ) = 0.33393E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3528
20.4261 2.6088 2.6088 2.2775 2.2775 1.4033 1.4033 1.4012 0.9825 0.9825
0.6882 0.6882 0.6724 0.6724 0.5863 0.4976 0.4976 0.3654 0.3654 0.3559
0.3559 0.1279 0.2949 0.2806 0.2453 0.2453 0.2238 0.2205 0.1911 0.1831
0.1748 0.1708 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.24985749
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400733.34534153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.36805015
PAW double counting = 61688.46781698 -60066.36526224
entropy T*S EENTRO = 0.00352334
eigenvalues EBANDS = -2221.73691997
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.52748734 eV
energy without entropy = -416.53101068 energy(sigma->0) = -416.52866178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11440
total energy-change (2. order) :-0.1203969E+00 (-0.1524782E-02)
number of electron 674.0000009 magnetization 0.9756002
augmentation part 200.0551696 magnetization 1.0734188
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.618796 electrons x Angstroem
Tr[quadrupol] -14416.774449
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011202 eV
added-field ion interaction -53.403172 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21316E+00 rms(broyden)= 0.21315E+00
rms(prec ) = 0.26632E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3411
20.8030 2.6115 2.6115 2.2739 2.2739 1.4551 1.4551 1.4761 0.9850 0.9850
0.6884 0.6884 0.6978 0.6978 0.5644 0.4790 0.4790 0.3655 0.3655 0.4290
0.3432 0.3432 0.1279 0.2952 0.2829 0.2438 0.2438 0.2235 0.2235 0.1831
0.1911 0.1741 0.1698 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.23785139
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400714.71512138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.06887775
PAW double counting = 61704.22973800 -60082.41906284
entropy T*S EENTRO = 0.00316107
eigenvalues EBANDS = -2240.88411667
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64788423 eV
energy without entropy = -416.65104530 energy(sigma->0) = -416.64893792
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10469
total energy-change (2. order) :-0.1307442E+00 (-0.4681966E-03)
number of electron 674.0000009 magnetization 1.1501661
augmentation part 200.0682097 magnetization 1.2671215
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.606768 electrons x Angstroem
Tr[quadrupol] -14416.524296
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010771 eV
added-field ion interaction -50.554735 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19648E+00 rms(broyden)= 0.19648E+00
rms(prec ) = 0.24818E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3314
20.9540 2.6181 2.6181 2.2815 2.2815 1.5442 1.4881 1.4881 1.0009 1.0009
0.6890 0.6890 0.7414 0.7414 0.5721 0.5721 0.5117 0.5117 0.3655 0.3655
0.3832 0.3832 0.1279 0.3010 0.2912 0.2559 0.2451 0.2451 0.2250 0.2250
0.1831 0.1911 0.1743 0.1698 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.08671939
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400703.03878687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.86908714
PAW double counting = 61708.74233631 -60086.97833422
entropy T*S EENTRO = 0.00301475
eigenvalues EBANDS = -2255.29345333
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77862839 eV
energy without entropy = -416.78164313 energy(sigma->0) = -416.77963330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10768
total energy-change (2. order) :-0.2189142E-01 (-0.5211897E-03)
number of electron 674.0000009 magnetization 1.2967143
augmentation part 200.0827904 magnetization 1.3638724
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.576119 electrons x Angstroem
Tr[quadrupol] -14415.973449
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009710 eV
added-field ion interaction -46.282198 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17083E+00 rms(broyden)= 0.17083E+00
rms(prec ) = 0.21534E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3412
21.3824 2.6007 2.6007 2.4962 2.4962 1.6732 1.3575 1.3575 1.1090 1.1090
0.8858 0.8858 0.6885 0.6885 0.6081 0.6081 0.5228 0.5130 0.5130 0.3654
0.3654 0.3547 0.3349 0.1279 0.2927 0.2846 0.2498 0.2407 0.2407 0.2242
0.2242 0.1831 0.1911 0.1743 0.1698 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.36031709
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400684.77967492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75553037
PAW double counting = 61714.14875684 -60092.41522152
entropy T*S EENTRO = 0.00271155
eigenvalues EBANDS = -2277.70372766
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80051981 eV
energy without entropy = -416.80323136 energy(sigma->0) = -416.80142366
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11693
total energy-change (2. order) :-0.2763545E-01 (-0.9236296E-03)
number of electron 674.0000009 magnetization 1.2944895
augmentation part 200.1095554 magnetization 1.2915493
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.544449 electrons x Angstroem
Tr[quadrupol] -14415.647038
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008672 eV
added-field ion interaction -29.118113 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11586E+00 rms(broyden)= 0.11586E+00
rms(prec ) = 0.13571E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3362
21.5933 2.5966 2.5966 2.6196 2.6196 1.7701 1.3625 1.3625 1.1815 1.1815
0.8972 0.8972 0.6883 0.6883 0.6404 0.6404 0.5204 0.5204 0.5330 0.3654
0.3654 0.3786 0.3512 0.1279 0.3170 0.2856 0.2856 0.2447 0.2447 0.2363
0.2232 0.2232 0.1911 0.1831 0.1743 0.1698 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.52544011
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400655.82193184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.58688650
PAW double counting = 61716.18333448 -60094.47298164
entropy T*S EENTRO = 0.00214912
eigenvalues EBANDS = -2323.66184043
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82815526 eV
energy without entropy = -416.83030438 energy(sigma->0) = -416.82887163
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10723
total energy-change (2. order) :-0.1445329E+00 (-0.3603729E-03)
number of electron 674.0000009 magnetization 1.3595249
augmentation part 200.1247354 magnetization 1.3240468
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.503195 electrons x Angstroem
Tr[quadrupol] -14414.848953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007408 eV
added-field ion interaction -29.914503 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97392E-01 rms(broyden)= 0.97391E-01
rms(prec ) = 0.11268E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3296
21.7005 2.5982 2.5982 2.6855 2.6855 1.9340 1.4218 1.4218 1.2210 1.2210
0.9174 0.9174 0.6883 0.6883 0.6696 0.6696 0.5302 0.5302 0.4955 0.4955
0.3655 0.3655 0.3420 0.3420 0.1279 0.2927 0.2927 0.2566 0.2497 0.2447
0.2254 0.2236 0.2236 0.1911 0.1831 0.1743 0.1698 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.73031478
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400638.23977661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36207115
PAW double counting = 61716.25245537 -60094.55033574
entropy T*S EENTRO = 0.00182063
eigenvalues EBANDS = -2340.36002617
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97268815 eV
energy without entropy = -416.97450877 energy(sigma->0) = -416.97329502
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10717
total energy-change (2. order) :-0.8605916E-01 (-0.3085058E-03)
number of electron 674.0000009 magnetization 1.4854018
augmentation part 200.1379298 magnetization 1.4021081
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.463473 electrons x Angstroem
Tr[quadrupol] -14414.134475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006284 eV
added-field ion interaction -28.935902 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82184E-01 rms(broyden)= 0.82183E-01
rms(prec ) = 0.93410E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3341
21.8349 2.6044 2.6044 2.8566 2.8566 2.1057 1.4363 1.4363 1.3476 1.3476
0.9593 0.9593 0.6885 0.6885 0.6986 0.6986 0.5591 0.5591 0.5386 0.5386
0.3654 0.3654 0.3656 0.3656 0.1279 0.3186 0.2864 0.2864 0.2451 0.2451
0.2383 0.2237 0.2237 0.1911 0.1831 0.1697 0.1645 0.1742 0.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.71003901
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400622.28731839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20996131
PAW double counting = 61716.13763468 -60094.43862249
entropy T*S EENTRO = 0.00206481
eigenvalues EBANDS = -2357.22329469
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05874730 eV
energy without entropy = -417.06081212 energy(sigma->0) = -417.05943558
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11969
total energy-change (2. order) :-0.1310374E+00 (-0.6886412E-03)
number of electron 674.0000009 magnetization 1.3283384
augmentation part 200.1635272 magnetization 1.1522780
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.386496 electrons x Angstroem
Tr[quadrupol] -14412.895449
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004370 eV
added-field ion interaction -22.976853 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59341E-01 rms(broyden)= 0.59338E-01
rms(prec ) = 0.63349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3397
21.9380 3.1671 3.1671 2.6175 2.6175 2.0569 1.5874 1.5874 1.2969 1.2969
0.9711 0.9711 0.6885 0.6885 0.7690 0.7690 0.5935 0.5935 0.5439 0.5439
0.4643 0.3654 0.3654 0.3493 0.3493 0.1279 0.2989 0.2989 0.2782 0.2451
0.2451 0.2369 0.2234 0.2234 0.1911 0.1831 0.1743 0.1645 0.1698 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.67100236
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400591.81370541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96509901
PAW double counting = 61718.11150652 -60096.44232654
entropy T*S EENTRO = 0.00168229
eigenvalues EBANDS = -2393.51383141
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18978474 eV
energy without entropy = -417.19146703 energy(sigma->0) = -417.19034550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11815
total energy-change (2. order) :-0.7461430E-01 (-0.5495294E-03)
number of electron 674.0000009 magnetization 0.7851144
augmentation part 200.1810039 magnetization 0.5926371
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.318021 electrons x Angstroem
Tr[quadrupol] -14411.883547
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002959 eV
added-field ion interaction -16.059499 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53081E-01 rms(broyden)= 0.53078E-01
rms(prec ) = 0.55122E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3599
22.1502 3.5449 3.5449 2.6381 2.6381 1.9419 1.9419 1.7926 1.3340 1.3340
0.9042 0.9042 0.9103 0.9103 0.6885 0.6885 0.6250 0.6250 0.5366 0.5366
0.5527 0.3654 0.3654 0.3733 0.3733 0.1279 0.3183 0.3006 0.2823 0.2823
0.2451 0.2451 0.2353 0.2237 0.2237 0.1911 0.1831 0.1743 0.1645 0.1698
0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.58976762
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400565.24490372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80953809
PAW double counting = 61723.22322701 -60101.60393634
entropy T*S EENTRO = 0.00161467
eigenvalues EBANDS = -2426.87049482
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.26439904 eV
energy without entropy = -417.26601370 energy(sigma->0) = -417.26493726
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12216
total energy-change (2. order) :-0.3923326E-01 (-0.8186823E-03)
number of electron 674.0000009 magnetization 0.5200643
augmentation part 200.1977164 magnetization 0.4139885
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.248797 electrons x Angstroem
Tr[quadrupol] -14410.895184
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001811 eV
added-field ion interaction -8.109892 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43749E-01 rms(broyden)= 0.43746E-01
rms(prec ) = 0.46341E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3904
22.2693 5.8063 2.6334 2.6334 2.3919 2.3447 2.3447 1.5927 1.3867 1.3867
0.9883 0.9883 0.9083 0.9083 0.6885 0.6885 0.6674 0.6137 0.6137 0.5352
0.5352 0.4996 0.3654 0.3654 0.3564 0.3564 0.1279 0.3262 0.2888 0.2888
0.2713 0.2450 0.2450 0.2359 0.2235 0.2235 0.1911 0.1831 0.1743 0.1698
0.1645 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.54052266
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400536.88052667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69815410
PAW double counting = 61737.02192726 -60115.52641141
entropy T*S EENTRO = 0.00097731
eigenvalues EBANDS = -2462.98906399
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30363229 eV
energy without entropy = -417.30460961 energy(sigma->0) = -417.30395807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11853
total energy-change (2. order) :-0.8457659E-01 (-0.6673332E-03)
number of electron 674.0000009 magnetization 0.4605963
augmentation part 200.2075987 magnetization 0.4001743
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.204192 electrons x Angstroem
Tr[quadrupol] -14410.046423
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001220 eV
added-field ion interaction -5.437463 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37616E-01 rms(broyden)= 0.37613E-01
rms(prec ) = 0.39904E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3981
22.2788 6.7690 2.6269 2.6269 2.5437 2.5437 2.0551 1.4206 1.4206 1.3990
1.2671 0.9166 0.9166 0.8812 0.8812 0.6885 0.6885 0.6020 0.6020 0.5374
0.5374 0.5595 0.3654 0.3654 0.4118 0.1279 0.3529 0.3476 0.3176 0.2880
0.2880 0.2656 0.2449 0.2449 0.2359 0.2235 0.2235 0.1911 0.1831 0.1743
0.1698 0.1645 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.21354291
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400516.67030274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57100146
PAW double counting = 61748.18597299 -60126.77819530
entropy T*S EENTRO = 0.00065487
eigenvalues EBANDS = -2485.74167152
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38820888 eV
energy without entropy = -417.38886375 energy(sigma->0) = -417.38842717
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11557
total energy-change (2. order) :-0.7698909E-01 (-0.4947307E-03)
number of electron 674.0000009 magnetization 0.3555721
augmentation part 200.2099242 magnetization 0.3048751
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.181356 electrons x Angstroem
Tr[quadrupol] -14409.521564
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000962 eV
added-field ion interaction -4.288281 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32459E-01 rms(broyden)= 0.32458E-01
rms(prec ) = 0.34707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4057
22.3753 7.2915 2.6280 2.6280 2.5955 2.5955 1.9637 1.5739 1.5739 1.4124
1.4124 0.9159 0.9159 0.9527 0.9527 0.6885 0.6885 0.6219 0.6219 0.5848
0.5360 0.5360 0.5135 0.3654 0.3654 0.3638 0.3638 0.1279 0.3295 0.2974
0.2974 0.2769 0.2622 0.2450 0.2450 0.2358 0.2235 0.2235 0.1911 0.1831
0.1743 0.1698 0.1645 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.36298184
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400505.59259851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48594848
PAW double counting = 61752.65273606 -60131.26173995
entropy T*S EENTRO = 0.00091526
eigenvalues EBANDS = -2497.94422959
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46519797 eV
energy without entropy = -417.46611323 energy(sigma->0) = -417.46550306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11704
total energy-change (2. order) :-0.6676582E-01 (-0.4296847E-03)
number of electron 674.0000009 magnetization 0.0223322
augmentation part 200.2090652 magnetization -0.0088316
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.174007 electrons x Angstroem
Tr[quadrupol] -14409.199615
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000886 eV
added-field ion interaction -4.114498 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27811E-01 rms(broyden)= 0.27810E-01
rms(prec ) = 0.30525E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4001
22.7562 5.7590 2.5789 2.5789 2.9169 2.1930 1.7371 1.7371 1.1130 1.1130
0.8596 0.8596 0.7988 0.6782 0.5478 0.5478 0.5786 0.5786 0.5328 0.4578
0.4065 0.4065 0.3550 0.3550 0.1436 0.3211 0.3001 0.1611 0.1650 0.1686
0.1747 0.1850 0.1899 0.2841 0.2722 0.2563 0.2518 0.2209 0.2265 0.2354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.53684193
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400500.32054159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.43371129
PAW double counting = 61753.63413171 -60132.23271176
entropy T*S EENTRO = 0.00088746
eigenvalues EBANDS = -2503.41507126
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.53196379 eV
energy without entropy = -417.53285125 energy(sigma->0) = -417.53225961
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11935
total energy-change (2. order) :-0.2793157E-01 (-0.4119568E-03)
number of electron 674.0000009 magnetization 0.1602522
augmentation part 200.1958504 magnetization 0.1993714
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.205558 electrons x Angstroem
Tr[quadrupol] -14409.025928
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001236 eV
added-field ion interaction -14.060128 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23445E-01 rms(broyden)= 0.23443E-01
rms(prec ) = 0.28964E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4255
22.5162 7.6041 2.5801 2.5801 2.9433 1.9255 1.9255 1.7021 1.2381 1.2381
0.8574 0.8574 0.8446 0.7100 0.7100 0.5606 0.5606 0.6025 0.5481 0.5481
0.4035 0.4035 0.1300 0.3707 0.3496 0.3496 0.3112 0.1646 0.1671 0.1679
0.1746 0.1849 0.1901 0.2961 0.2795 0.2662 0.2208 0.2265 0.2353 0.2525
0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.59086100
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400510.29469491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46612916
PAW double counting = 61743.10166733 -60121.60016013
entropy T*S EENTRO = 0.00129489
eigenvalues EBANDS = -2483.65578115
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55989536 eV
energy without entropy = -417.56119026 energy(sigma->0) = -417.56032699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11479
total energy-change (2. order) :-0.4523648E-01 (-0.2575525E-03)
number of electron 674.0000009 magnetization 0.1198245
augmentation part 200.1908491 magnetization 0.1097081
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.192741 electrons x Angstroem
Tr[quadrupol] -14408.358590
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001087 eV
added-field ion interaction -16.633871 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12890E-01 rms(broyden)= 0.12888E-01
rms(prec ) = 0.13715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4394
22.5690 8.8136 2.5640 2.5640 2.9123 1.9606 1.9606 1.7272 1.3186 1.3186
0.8506 0.8506 0.8426 0.8426 0.5538 0.5538 0.6371 0.6371 0.5743 0.5743
0.4227 0.4227 0.4269 0.3562 0.3562 0.1395 0.3181 0.3181 0.2991 0.2742
0.2669 0.2529 0.2462 0.2352 0.2260 0.2219 0.1898 0.1853 0.1642 0.1658
0.1744 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.01726762
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400501.89344395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42806820
PAW double counting = 61745.59680183 -60124.07394307
entropy T*S EENTRO = 0.00104259
eigenvalues EBANDS = -2489.51171350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.60513184 eV
energy without entropy = -417.60617443 energy(sigma->0) = -417.60547937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10857
total energy-change (2. order) :-0.3957340E-01 (-0.8705944E-04)
number of electron 674.0000009 magnetization -0.0509292
augmentation part 200.1908564 magnetization -0.0670035
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.188668 electrons x Angstroem
Tr[quadrupol] -14408.071224
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001041 eV
added-field ion interaction -17.408195 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11644E-01 rms(broyden)= 0.11644E-01
rms(prec ) = 0.13895E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4633
22.8523 9.9106 2.5421 2.5421 2.9053 1.9993 1.9993 1.8070 1.4507 1.4507
0.8597 0.8597 0.9176 0.9176 0.7315 0.6831 0.5396 0.5396 0.5768 0.5768
0.4834 0.4179 0.4179 0.3769 0.3554 0.3554 0.1467 0.3323 0.1635 0.1662
0.1701 0.1741 0.1857 0.1895 0.3067 0.2935 0.2720 0.2679 0.2555 0.2236
0.2257 0.2353 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.24298903
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400497.32235177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38579639
PAW double counting = 61745.91516432 -60124.39163314
entropy T*S EENTRO = 0.00103496
eigenvalues EBANDS = -2493.30649348
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.64470524 eV
energy without entropy = -417.64574020 energy(sigma->0) = -417.64505023
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10900
total energy-change (2. order) :-0.5110296E-01 (-0.5927850E-04)
number of electron 674.0000009 magnetization -0.0534363
augmentation part 200.1943687 magnetization -0.0416702
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.187612 electrons x Angstroem
Tr[quadrupol] -14408.280732
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001030 eV
added-field ion interaction -11.713110 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10352E-01 rms(broyden)= 0.10352E-01
rms(prec ) = 0.10610E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4739
22.7715 10.8383 2.5375 2.5375 2.9076 2.1512 2.1512 1.6452 1.6452 1.2667
1.2667 0.8707 0.8707 0.8477 0.8477 0.5380 0.5380 0.6285 0.6285 0.6127
0.5061 0.5061 0.4233 0.4233 0.1448 0.3675 0.3535 0.3346 0.3256 0.1636
0.1663 0.1700 0.1741 0.1854 0.1897 0.2968 0.2968 0.2689 0.2689 0.2555
0.2237 0.2257 0.2352 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.93808586
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400495.15262136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33096192
PAW double counting = 61744.84558024 -60123.33125101
entropy T*S EENTRO = 0.00107153
eigenvalues EBANDS = -2501.15842384
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.69580820 eV
energy without entropy = -417.69687973 energy(sigma->0) = -417.69616538
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10575
total energy-change (2. order) :-0.3002775E-01 (-0.2822676E-04)
number of electron 674.0000009 magnetization 0.0156670
augmentation part 200.1945614 magnetization 0.0297193
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.194256 electrons x Angstroem
Tr[quadrupol] -14408.065385
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001104 eV
added-field ion interaction -15.605484 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88947E-02 rms(broyden)= 0.88944E-02
rms(prec ) = 0.10723E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4130
20.6331 8.8918 2.1533 2.1533 2.4555 2.4555 2.1424 1.3355 1.3355 0.9361
0.9361 0.7817 0.7817 0.7688 0.7688 0.6276 0.5549 0.5549 0.5673 0.4942
0.4942 0.1021 0.3947 0.3628 0.1642 0.1730 0.1686 0.1851 0.2001 0.2105
0.2105 0.3287 0.3107 0.3000 0.3000 0.2775 0.2362 0.2625 0.2653 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.04563724
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400494.79004980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30396833
PAW double counting = 61744.97828864 -60123.46592133
entropy T*S EENTRO = 0.00105083
eigenvalues EBANDS = -2497.62959831
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72583596 eV
energy without entropy = -417.72688679 energy(sigma->0) = -417.72618623
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10556
total energy-change (2. order) :-0.8173028E-02 (-0.1537928E-04)
number of electron 674.0000009 magnetization -0.0379404
augmentation part 200.1938800 magnetization -0.0371520
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.197148 electrons x Angstroem
Tr[quadrupol] -14407.990637
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001137 eV
added-field ion interaction -17.602464 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62528E-02 rms(broyden)= 0.62526E-02
rms(prec ) = 0.84076E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4181
20.6622 9.3538 2.1886 2.1886 2.5421 2.5421 2.1244 1.3984 1.3984 0.9766
0.9766 0.7976 0.7976 0.8425 0.8425 0.7450 0.5450 0.5450 0.5534 0.5534
0.5227 0.1043 0.3835 0.3835 0.3583 0.1642 0.1727 0.1687 0.1845 0.1977
0.2071 0.3238 0.3096 0.2982 0.2183 0.2862 0.2806 0.2659 0.2596 0.2361
0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.04862395
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400495.62523405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30225906
PAW double counting = 61745.55068742 -60124.03519385
entropy T*S EENTRO = 0.00102466
eigenvalues EBANDS = -2494.80696463
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73400898 eV
energy without entropy = -417.73503364 energy(sigma->0) = -417.73435054
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9541
total energy-change (2. order) :-0.1750843E-01 (-0.1354498E-04)
number of electron 674.0000009 magnetization 0.0064963
augmentation part 200.1949969 magnetization 0.0177849
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.202978 electrons x Angstroem
Tr[quadrupol] -14407.966331
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001205 eV
added-field ion interaction -18.728532 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48520E-02 rms(broyden)= 0.48518E-02
rms(prec ) = 0.64360E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4083
20.4568 9.6233 2.1628 2.1628 2.5681 2.5681 2.1667 1.5662 1.3619 1.3619
0.8026 0.8026 0.8852 0.8852 0.7531 0.7531 0.5724 0.5724 0.5698 0.5698
0.5087 0.4713 0.1036 0.3986 0.3680 0.3455 0.1641 0.1687 0.1725 0.1844
0.1989 0.2024 0.2140 0.3239 0.3084 0.2991 0.2363 0.2430 0.2742 0.2742
0.2595 0.2637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.92248774
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400495.84832795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28464534
PAW double counting = 61745.65891370 -60124.15170701
entropy T*S EENTRO = 0.00104108
eigenvalues EBANDS = -2493.44935877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75151741 eV
energy without entropy = -417.75255850 energy(sigma->0) = -417.75186444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8613
total energy-change (2. order) :-0.4671057E-02 (-0.6267284E-05)
number of electron 674.0000009 magnetization 0.0212162
augmentation part 200.1949945 magnetization 0.0225491
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.205385 electrons x Angstroem
Tr[quadrupol] -14408.240289
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001234 eV
added-field ion interaction -14.048337 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22245E-02 rms(broyden)= 0.22241E-02
rms(prec ) = 0.25727E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4392
20.8957 10.8787 2.6206 2.6206 2.1339 2.1339 2.3329 1.6081 1.3534 1.3534
0.9924 0.9924 0.8090 0.8090 0.7593 0.7419 0.7419 0.5677 0.5677 0.5993
0.5270 0.5270 0.0926 0.4092 0.3827 0.3518 0.1638 0.1688 0.1724 0.1826
0.1906 0.2034 0.3280 0.3220 0.3077 0.2161 0.2915 0.2363 0.2444 0.2489
0.2755 0.2688 0.2629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.60265447
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400496.36424920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28218330
PAW double counting = 61745.57951601 -60124.07078223
entropy T*S EENTRO = 0.00106530
eigenvalues EBANDS = -2497.61736456
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75618847 eV
energy without entropy = -417.75725377 energy(sigma->0) = -417.75654357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8267
total energy-change (2. order) :-0.2882147E-02 (-0.5253868E-05)
number of electron 674.0000009 magnetization 0.0169117
augmentation part 200.1946047 magnetization 0.0137572
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.209781 electrons x Angstroem
Tr[quadrupol] -14408.364927
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001287 eV
added-field ion interaction -12.471272 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18951E-02 rms(broyden)= 0.18948E-02
rms(prec ) = 0.20515E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4429
21.0623 11.5512 2.1286 2.1286 2.7641 2.4615 2.4615 1.5998 1.3513 1.3513
1.1061 1.1061 0.8102 0.8102 0.7449 0.7449 0.7438 0.5619 0.5619 0.6192
0.5332 0.5332 0.4600 0.0961 0.3816 0.3816 0.3500 0.1637 0.1688 0.1725
0.1832 0.1908 0.2031 0.3254 0.3222 0.3074 0.2128 0.2901 0.2365 0.2441
0.2512 0.2762 0.2663 0.2663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.17966593
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400497.07185757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28254095
PAW double counting = 61745.00675680 -60123.49360831
entropy T*S EENTRO = 0.00107936
eigenvalues EBANDS = -2498.49443623
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75907062 eV
energy without entropy = -417.76014997 energy(sigma->0) = -417.75943040
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7195
total energy-change (2. order) :-0.1057454E-02 (-0.1840852E-05)
number of electron 674.0000009 magnetization 0.0259123
augmentation part 200.1945921 magnetization 0.0230725
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.212024 electrons x Angstroem
Tr[quadrupol] -14408.412747
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001315 eV
added-field ion interaction -11.972009 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13295E-02 rms(broyden)= 0.13292E-02
rms(prec ) = 0.14600E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3381
13.7275 12.5833 2.9026 1.8863 1.8863 2.4269 1.8956 1.7199 1.7199 0.9102
0.9102 0.6702 0.6702 0.7801 0.7123 0.7123 0.6153 0.6153 0.5638 0.4625
0.4625 0.0973 0.3835 0.3494 0.1636 0.1681 0.1725 0.1850 0.1993 0.3245
0.3170 0.2119 0.2988 0.2354 0.2411 0.2503 0.2556 0.2688 0.2884 0.2824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.67890140
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400497.39565821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28251466
PAW double counting = 61744.68753865 -60123.17311581
entropy T*S EENTRO = 0.00107823
eigenvalues EBANDS = -2498.67217543
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76012807 eV
energy without entropy = -417.76120630 energy(sigma->0) = -417.76048748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7041
total energy-change (2. order) :-0.7513532E-03 (-0.1654720E-05)
number of electron 674.0000009 magnetization 0.0114659
augmentation part 200.1947166 magnetization 0.0060013
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.213258 electrons x Angstroem
Tr[quadrupol] -14408.396821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001330 eV
added-field ion interaction -12.677977 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16071E-02 rms(broyden)= 0.16069E-02
rms(prec ) = 0.17179E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3268
13.8143 12.4490 3.1157 1.8446 1.8446 2.4394 1.8635 1.8291 1.8291 0.8960
0.8960 0.6689 0.6689 0.7994 0.7739 0.7739 0.6322 0.6322 0.6241 0.4890
0.4376 0.4376 0.0900 0.3855 0.3480 0.1638 0.1682 0.1730 0.1851 0.1946
0.3194 0.3162 0.2989 0.2844 0.2198 0.2696 0.2321 0.2362 0.2560 0.2477
0.2515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.97291749
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400497.71730146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28255225
PAW double counting = 61744.46139433 -60122.94582344
entropy T*S EENTRO = 0.00108474
eigenvalues EBANDS = -2497.64649179
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76087942 eV
energy without entropy = -417.76196416 energy(sigma->0) = -417.76124100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6467
total energy-change (2. order) :-0.3212813E-03 (-0.5379619E-06)
number of electron 674.0000009 magnetization 0.0051164
augmentation part 200.1948717 magnetization 0.0025586
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.214760 electrons x Angstroem
Tr[quadrupol] -14408.379598
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001349 eV
added-field ion interaction -13.408053 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71787E-03 rms(broyden)= 0.71749E-03
rms(prec ) = 0.76933E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3260
13.8645 12.4649 3.2910 1.8507 1.8507 2.4300 2.0810 1.8818 1.8818 0.9145
0.9145 0.9397 0.6753 0.6753 0.8068 0.7200 0.7200 0.6191 0.6191 0.5657
0.4648 0.4648 0.0958 0.3946 0.3507 0.3451 0.1638 0.1681 0.1730 0.1862
0.1916 0.3178 0.3166 0.2976 0.2833 0.2190 0.2696 0.2558 0.2495 0.2495
0.2330 0.2365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.24282320
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400497.98812224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28225745
PAW double counting = 61744.29710080 -60122.78235981
entropy T*S EENTRO = 0.00108507
eigenvalues EBANDS = -2496.64477362
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76120070 eV
energy without entropy = -417.76228577 energy(sigma->0) = -417.76156239
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5162
total energy-change (2. order) :-0.2991596E-03 (-0.5025638E-06)
number of electron 674.0000009 magnetization 0.0041144
augmentation part 200.1949903 magnetization 0.0029753
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.215926 electrons x Angstroem
Tr[quadrupol] -14408.326663
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001364 eV
added-field ion interaction -14.769334 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59714E-03 rms(broyden)= 0.59671E-03
rms(prec ) = 0.74185E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3247
13.8467 12.5055 3.5257 1.8912 1.8912 2.4290 2.1971 1.9340 1.9340 1.1068
0.9115 0.9115 0.6833 0.6833 0.8215 0.7404 0.7404 0.6370 0.6370 0.5810
0.4875 0.4613 0.4613 0.0981 0.3817 0.3487 0.1638 0.1680 0.1730 0.1880
0.1880 0.3254 0.3209 0.3070 0.2917 0.2833 0.2206 0.2695 0.2295 0.2550
0.2498 0.2478 0.2362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.88152733
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400498.21256127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28215860
PAW double counting = 61744.19498681 -60122.68064492
entropy T*S EENTRO = 0.00108436
eigenvalues EBANDS = -2495.05883922
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76149986 eV
energy without entropy = -417.76258422 energy(sigma->0) = -417.76186132
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4555
total energy-change (2. order) :-0.1695792E-03 (-0.2935363E-06)
number of electron 674.0000009 magnetization 0.0012464
augmentation part 200.1949822 magnetization 0.0001851
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.216631 electrons x Angstroem
Tr[quadrupol] -14408.270651
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001373 eV
added-field ion interaction -16.110263 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43850E-03 rms(broyden)= 0.43793E-03
rms(prec ) = 0.56454E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3251
13.9099 12.4613 3.9432 1.9005 1.9005 2.4346 2.1920 1.9458 1.9458 1.3162
0.9208 0.9208 0.8717 0.7030 0.7030 0.7568 0.7282 0.6543 0.6543 0.6057
0.6057 0.4606 0.4606 0.0948 0.3950 0.3607 0.3488 0.1638 0.1680 0.1730
0.1885 0.1885 0.3191 0.3191 0.2938 0.3053 0.2830 0.2217 0.2696 0.2285
0.2361 0.2538 0.2504 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.54058978
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400498.39792038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28233991
PAW double counting = 61744.15590785 -60122.64141088
entropy T*S EENTRO = 0.00108832
eigenvalues EBANDS = -2493.53305250
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76166944 eV
energy without entropy = -417.76275776 energy(sigma->0) = -417.76203222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4644
total energy-change (2. order) :-0.8562748E-04 (-0.2251303E-06)
number of electron 674.0000009 magnetization -0.0020605
augmentation part 200.1949688 magnetization -0.0025347
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.217403 electrons x Angstroem
Tr[quadrupol] -14408.247149
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001383 eV
added-field ion interaction -16.816269 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31665E-03 rms(broyden)= 0.31588E-03
rms(prec ) = 0.41744E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2422
10.6029 10.6029 4.0797 2.1982 2.1982 2.0350 1.8410 1.1131 1.1131 1.4098
1.0397 0.8467 0.8169 0.8169 0.6032 0.6032 0.6018 0.6018 0.5882 0.5882
0.0868 0.4787 0.4121 0.1722 0.1639 0.1679 0.3748 0.2106 0.2106 0.3459
0.3181 0.3181 0.2340 0.2398 0.2488 0.2526 0.3022 0.2955 0.2841 0.2719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.83457412
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400498.58912517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28269556
PAW double counting = 61744.16694689 -60122.65269651
entropy T*S EENTRO = 0.00108768
eigenvalues EBANDS = -2492.63602610
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76175507 eV
energy without entropy = -417.76284275 energy(sigma->0) = -417.76211763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4556
total energy-change (2. order) :-0.2985711E-04 (-0.1878988E-06)
number of electron 674.0000009 magnetization -0.0006900
augmentation part 200.1949412 magnetization -0.0004125
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.217955 electrons x Angstroem
Tr[quadrupol] -14408.221098
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001390 eV
added-field ion interaction -17.509304 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30954E-03 rms(broyden)= 0.30875E-03
rms(prec ) = 0.39957E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2465
10.6514 10.6514 4.3208 2.3556 2.1054 2.1054 2.1640 1.0932 1.0932 1.3378
1.0519 0.9670 0.9346 0.8014 0.6117 0.6117 0.6337 0.6337 0.6160 0.0891
0.5508 0.4975 0.4975 0.1722 0.1639 0.1679 0.3793 0.3545 0.2051 0.3408
0.2132 0.3162 0.3036 0.3036 0.2860 0.2775 0.2720 0.2355 0.2379 0.2532
0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.14153197
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400498.72376954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28281917
PAW double counting = 61744.13171372 -60122.61755770
entropy T*S EENTRO = 0.00108755
eigenvalues EBANDS = -2491.80839854
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76178493 eV
energy without entropy = -417.76287248 energy(sigma->0) = -417.76214745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3492
total energy-change (2. order) :-0.4110220E-04 (-0.1039688E-06)
number of electron 674.0000009 magnetization 0.0000768
augmentation part 200.1948864 magnetization 0.0001096
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.218508 electrons x Angstroem
Tr[quadrupol] -14408.228513
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001397 eV
added-field ion interaction -17.553734 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24291E-03 rms(broyden)= 0.24190E-03
rms(prec ) = 0.33632E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2478
10.6808 10.6808 4.5901 2.6370 2.1329 2.1329 2.0925 1.0815 1.0815 1.2587
1.2587 1.0709 0.8819 0.7646 0.7646 0.6158 0.6158 0.6191 0.6191 0.5608
0.5608 0.4876 0.0917 0.4119 0.3795 0.1722 0.1640 0.1678 0.3501 0.2027
0.3311 0.2269 0.2269 0.2371 0.2490 0.2530 0.2718 0.2755 0.2856 0.3123
0.3048 0.3034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.09709495
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400498.88039528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28312407
PAW double counting = 61744.14070839 -60122.62662122
entropy T*S EENTRO = 0.00108807
eigenvalues EBANDS = -2491.60761346
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76182603 eV
energy without entropy = -417.76291410 energy(sigma->0) = -417.76218872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3061
total energy-change (2. order) :-0.2180356E-04 (-0.4732332E-07)
number of electron 674.0000009 magnetization 0.0003464
augmentation part 200.1948529 magnetization 0.0002788
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.219147 electrons x Angstroem
Tr[quadrupol] -14408.564321
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001405 eV
added-field ion interaction -11.066527 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40106E-03 rms(broyden)= 0.40044E-03
rms(prec ) = 0.58505E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2467
10.7154 10.7154 4.7720 2.6167 2.1365 2.1365 2.1508 1.7014 1.0981 1.0981
1.2329 1.0428 0.8383 0.8383 0.7580 0.6770 0.6770 0.5993 0.5993 0.6233
0.5755 0.0822 0.4886 0.3940 0.3815 0.3815 0.1634 0.1678 0.1708 0.1874
0.3489 0.2146 0.3279 0.3117 0.3034 0.3034 0.2319 0.2319 0.2845 0.2729
0.2472 0.2540 0.2540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.58429310
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400498.97471704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28323816
PAW double counting = 61744.14507097 -60122.63110050
entropy T*S EENTRO = 0.00108639
eigenvalues EBANDS = -2498.00050737
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76184783 eV
energy without entropy = -417.76293423 energy(sigma->0) = -417.76220996
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2700
total energy-change (2. order) :-0.8210220E-05 (-0.1984960E-07)
number of electron 674.0000009 magnetization 0.0003464
augmentation part 200.1948529 magnetization 0.0002788
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.219296 electrons x Angstroem
Tr[quadrupol] -14408.733524
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001407 eV
added-field ion interaction -7.802556 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.84826280
Ewald energy TEWEN = 350558.88015514
-Hartree energ DENC = -400499.03941453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28330838
PAW double counting = 61744.13811205 -60122.62419923
entropy T*S EENTRO = 0.00108779
eigenvalues EBANDS = -2501.19980175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76185604 eV
energy without entropy = -417.76294383 energy(sigma->0) = -417.76221864
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.7890 2 -73.7848 3 -73.7958 4 -73.7783 5 -73.7914
6 -73.7670 7 -73.7857 8 -73.7869 9 -73.7706 10 -73.7828
11 -73.7820 12 -73.7864 13 -73.7711 14 -73.7774 15 -73.7839
16 -73.7713 17 -74.3030 18 -74.2991 19 -74.3085 20 -74.2962
21 -74.2980 22 -74.3004 23 -74.2972 24 -74.2809 25 -74.3049
26 -74.3105 27 -74.2931 28 -74.2837 29 -74.3149 30 -74.3066
31 -74.2756 32 -74.3119 33 -74.3104 34 -74.2795 35 -74.3231
36 -74.2991 37 -74.2859 38 -74.2978 39 -74.2959 40 -74.2931
41 -74.2976 42 -74.3123 43 -74.3070 44 -74.2933 45 -74.2914
46 -74.2998 47 -74.3006 48 -74.2886 49 -73.9306 50 -73.7536
51 -73.9706 52 -73.7653 53 -73.7853 54 -73.8012 55 -73.7885
56 -73.8091 57 -73.7659 58 -73.7824 59 -73.7947 60 -73.7913
61 -73.8171 62 -73.7719 63 -73.8169 64 -73.8099 65 -41.1020
66 -40.7419 67 -39.8503 68 -40.3030 69 -77.5938 70 -76.8179
71 -76.7536 72 -76.6958 73 -94.9550
E-fermi : -0.1350 XC(G=0): -5.1693 alpha+bet : -5.3954
Fermi energy: -0.1350332392
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5299 1.00000
2 -22.0978 1.00000
3 -21.2235 1.00000
4 -21.1332 1.00000
5 -10.6268 1.00000
6 -9.8581 1.00000
7 -9.7276 1.00000
8 -9.1240 1.00000
9 -8.3730 1.00000
10 -7.8978 1.00000
11 -7.8915 1.00000
12 -7.8884 1.00000
13 -7.8860 1.00000
14 -7.8830 1.00000
15 -7.8790 1.00000
16 -7.3482 1.00000
17 -7.2496 1.00000
18 -7.2060 1.00000
19 -6.9628 1.00000
20 -6.9601 1.00000
21 -6.9550 1.00000
22 -6.8291 1.00000
23 -6.8211 1.00000
24 -6.8138 1.00000
25 -6.8135 1.00000
26 -6.8121 1.00000
27 -6.8042 1.00000
28 -6.7979 1.00000
29 -6.7957 1.00000
30 -6.7934 1.00000
31 -6.7711 1.00000
32 -6.7563 1.00000
33 -6.6090 1.00000
34 -6.3562 1.00000
35 -6.3515 1.00000
36 -6.3471 1.00000
37 -6.0682 1.00000
38 -6.0596 1.00000
39 -6.0545 1.00000
40 -6.0536 1.00000
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49 -6.0357 1.00000
50 -6.0340 1.00000
51 -6.0330 1.00000
52 -5.9569 1.00000
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55 -5.8955 1.00000
56 -5.8927 1.00000
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58 -5.8776 1.00000
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60 -5.8734 1.00000
61 -5.7336 1.00000
62 -5.7087 1.00000
63 -5.6965 1.00000
64 -5.6942 1.00000
65 -5.6892 1.00000
66 -5.6884 1.00000
67 -5.5809 1.00000
68 -5.5671 1.00000
69 -5.5625 1.00000
70 -5.5612 1.00000
71 -5.5575 1.00000
72 -5.5565 1.00000
73 -5.4590 1.00000
74 -5.2249 1.00000
75 -5.2170 1.00000
76 -5.2155 1.00000
77 -5.2119 1.00000
78 -5.2103 1.00000
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80 -5.1366 1.00000
81 -5.1227 1.00000
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83 -5.0907 1.00000
84 -5.0538 1.00000
85 -5.0529 1.00000
86 -5.0511 1.00000
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88 -5.0189 1.00000
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90 -5.0163 1.00000
91 -5.0112 1.00000
92 -5.0088 1.00000
93 -5.0053 1.00000
94 -5.0012 1.00000
95 -4.7862 1.00000
96 -4.6346 1.00000
97 -4.6069 1.00000
98 -4.6045 1.00000
99 -4.6009 1.00000
100 -4.5931 1.00000
101 -4.5823 1.00000
102 -4.5602 1.00000
103 -4.5550 1.00000
104 -4.5536 1.00000
105 -4.5487 1.00000
106 -4.5456 1.00000
107 -4.5397 1.00000
108 -4.5375 1.00000
109 -4.5362 1.00000
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111 -4.5281 1.00000
112 -4.5216 1.00000
113 -4.4849 1.00000
114 -4.4172 1.00000
115 -4.4114 1.00000
116 -4.4087 1.00000
117 -4.4020 1.00000
118 -4.4011 1.00000
119 -4.3545 1.00000
120 -4.2601 1.00000
121 -4.1332 1.00000
122 -4.1294 1.00000
123 -4.1244 1.00000
124 -4.1177 1.00000
125 -4.1137 1.00000
126 -4.1095 1.00000
127 -4.1074 1.00000
128 -4.1033 1.00000
129 -4.0621 1.00000
130 -4.0407 1.00000
131 -4.0374 1.00000
132 -4.0335 1.00000
133 -4.0106 1.00000
134 -3.9916 1.00000
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139 -3.9511 1.00000
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206 -2.9128 1.00000
207 -2.9042 1.00000
208 -2.8673 1.00000
209 -2.8387 1.00000
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211 -2.8272 1.00000
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213 -2.8110 1.00000
214 -2.8037 1.00000
215 -2.7974 1.00000
216 -2.7903 1.00000
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218 -2.6246 1.00000
219 -2.4274 1.00000
220 -2.4240 1.00000
221 -2.4204 1.00000
222 -2.4176 1.00000
223 -2.4126 1.00000
224 -2.4080 1.00000
225 -2.3661 1.00000
226 -2.3625 1.00000
227 -2.3604 1.00000
228 -2.3566 1.00000
229 -2.3550 1.00000
230 -2.3487 1.00000
231 -2.3036 1.00000
232 -2.2976 1.00000
233 -2.2928 1.00000
234 -2.2423 1.00000
235 -2.2327 1.00000
236 -2.2177 1.00000
237 -2.1569 1.00000
238 -2.1553 1.00000
239 -2.1520 1.00000
240 -2.1456 1.00000
241 -2.1438 1.00000
242 -2.1302 1.00000
243 -2.0750 1.00000
244 -2.0726 1.00000
245 -2.0696 1.00000
246 -2.0659 1.00000
247 -2.0338 1.00000
248 -1.9653 1.00000
249 -1.7895 1.00000
250 -1.7810 1.00000
251 -1.7767 1.00000
252 -1.7590 1.00000
253 -1.7568 1.00000
254 -1.7519 1.00000
255 -1.7159 1.00000
256 -1.7083 1.00000
257 -1.7052 1.00000
258 -1.6897 1.00000
259 -1.6858 1.00000
260 -1.6833 1.00000
261 -1.6789 1.00000
262 -1.6735 1.00000
263 -1.6524 1.00000
264 -1.6509 1.00000
265 -1.6468 1.00000
266 -1.6434 1.00000
267 -1.6403 1.00000
268 -1.6335 1.00000
269 -1.4877 1.00000
270 -1.4807 1.00000
271 -1.4785 1.00000
272 -1.4633 1.00000
273 -1.4578 1.00000
274 -1.4542 1.00000
275 -1.4267 1.00000
276 -1.4223 1.00000
277 -1.4094 1.00000
278 -1.4033 1.00000
279 -1.3928 1.00000
280 -1.3740 1.00000
281 -1.3585 1.00000
282 -1.3517 1.00000
283 -1.3509 1.00000
284 -1.3442 1.00000
285 -1.3217 1.00000
286 -1.3153 1.00000
287 -1.2948 1.00000
288 -1.2091 1.00000
289 -1.2030 1.00000
290 -1.1920 1.00000
291 -1.1876 1.00000
292 -1.1865 1.00000
293 -1.1804 1.00000
294 -1.1721 1.00000
295 -1.0876 1.00000
296 -1.0815 1.00000
297 -1.0757 1.00000
298 -0.9049 1.00000
299 -0.8992 1.00000
300 -0.8586 1.00000
301 -0.6942 1.00000
302 -0.6856 1.00000
303 -0.6749 1.00000
304 -0.6668 1.00000
305 -0.6633 1.00000
306 -0.6611 1.00000
307 -0.6100 1.00000
308 -0.6062 1.00000
309 -0.5714 1.00000
310 -0.4820 1.00000
311 -0.4725 1.00000
312 -0.4706 1.00000
313 -0.4643 1.00000
314 -0.4381 1.00000
315 -0.4079 1.00000
316 -0.3575 1.00000
317 -0.3442 1.00000
318 -0.3036 1.00001
319 -0.2716 1.00039
320 -0.2690 1.00050
321 -0.2640 1.00081
322 -0.1627 0.89779
323 -0.1576 0.84279
324 -0.1135 0.16973
325 -0.1098 0.12746
326 -0.1010 0.04732
327 -0.0962 0.01599
328 -0.0947 0.00823
329 -0.0906 -0.00949
330 -0.0899 -0.01197
331 -0.0864 -0.02199
332 -0.0851 -0.02500
333 -0.0839 -0.02734
334 -0.0759 -0.03517
335 -0.0633 -0.03041
336 -0.0305 -0.00589
337 -0.0289 -0.00527
338 -0.0272 -0.00466
339 0.1002 -0.00000
340 0.1177 -0.00000
341 0.1223 -0.00000
342 0.1282 -0.00000
343 0.1464 -0.00000
344 0.1493 -0.00000
345 0.1496 -0.00000
346 0.1579 -0.00000
347 0.1636 -0.00000
348 0.1648 -0.00000
349 0.1663 -0.00000
350 0.1709 -0.00000
351 0.1739 -0.00000
352 0.2110 -0.00000
353 0.2752 -0.00000
354 0.4378 -0.00000
355 0.4448 -0.00000
356 0.4518 -0.00000
357 0.4785 -0.00000
358 0.4790 -0.00000
359 0.4803 -0.00000
360 0.5526 -0.00000
361 0.8092 -0.00000
362 0.8157 -0.00000
363 0.8400 -0.00000
364 0.9026 -0.00000
365 1.9306 0.00000
366 1.9329 0.00000
367 1.9356 0.00000
368 1.9372 0.00000
369 1.9381 0.00000
370 1.9389 0.00000
371 2.1811 0.00000
372 2.1987 0.00000
373 2.2213 0.00000
374 2.2340 0.00000
375 2.2490 0.00000
376 2.2613 0.00000
377 2.2645 0.00000
378 2.2711 0.00000
379 2.4013 0.00000
380 2.4537 0.00000
381 2.4606 0.00000
382 2.4663 0.00000
383 2.4709 0.00000
384 2.4848 0.00000
385 2.5110 0.00000
386 2.5993 0.00000
387 2.6065 0.00000
388 2.6255 0.00000
389 2.9401 0.00000
390 2.9431 0.00000
391 2.9545 0.00000
392 3.5342 0.00000
393 3.5592 0.00000
394 3.5696 0.00000
395 3.5798 0.00000
396 3.6195 0.00000
397 3.6613 0.00000
398 4.2320 0.00000
399 4.3720 0.00000
400 4.4169 0.00000
401 4.5277 0.00000
402 4.5471 0.00000
403 4.6302 0.00000
404 4.7460 0.00000
405 4.9670 0.00000
406 5.2221 0.00000
407 5.3229 0.00000
408 5.3552 0.00000
409 5.4047 0.00000
410 5.4288 0.00000
411 5.4388 0.00000
412 5.4779 0.00000
413 5.5071 0.00000
414 5.5501 0.00000
415 5.7381 0.00000
416 5.8560 0.00000
417 5.9174 0.00000
418 5.9256 0.00000
419 5.9545 0.00000
420 5.9694 0.00000
421 6.0428 0.00000
422 6.0831 0.00000
423 6.1004 0.00000
424 6.2912 0.00000
425 6.3132 0.00000
426 6.4018 0.00000
427 6.4209 0.00000
428 6.4551 0.00000
429 6.5266 0.00000
430 6.5618 0.00000
431 6.6545 0.00000
432 6.7625 0.00000
433 6.8353 0.00000
434 6.8583 0.00000
435 6.8866 0.00000
436 6.9738 0.00000
437 7.0488 0.00000
438 7.0873 0.00000
439 7.1473 0.00000
440 7.2117 0.00000
441 7.2471 0.00000
442 7.2542 0.00000
443 7.2890 0.00000
444 7.3257 0.00000
445 7.3536 0.00000
446 7.4275 0.00000
447 7.4637 0.00000
448 7.5006 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.5297 1.00000
2 -22.0977 1.00000
3 -21.2234 1.00000
4 -21.1332 1.00000
5 -10.6268 1.00000
6 -9.8578 1.00000
7 -9.4842 1.00000
8 -9.1239 1.00000
9 -8.8041 1.00000
10 -8.1958 1.00000
11 -8.1919 1.00000
12 -8.1329 1.00000
13 -7.5012 1.00000
14 -7.3379 1.00000
15 -7.3030 1.00000
16 -7.2943 1.00000
17 -7.1733 1.00000
18 -7.0180 1.00000
19 -6.9781 1.00000
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22 -6.9628 1.00000
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24 -6.7878 1.00000
25 -6.7722 1.00000
26 -6.7589 1.00000
27 -6.7313 1.00000
28 -6.6409 1.00000
29 -6.6290 1.00000
30 -6.6199 1.00000
31 -6.5900 1.00000
32 -6.5620 1.00000
33 -6.5550 1.00000
34 -6.4648 1.00000
35 -6.4545 1.00000
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60 -5.8302 1.00000
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120 -4.2391 1.00000
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122 -4.1999 1.00000
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124 -4.1269 1.00000
125 -4.1214 1.00000
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128 -4.0422 1.00000
129 -4.0353 1.00000
130 -4.0310 1.00000
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140 -3.8556 1.00000
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143 -3.8063 1.00000
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150 -3.6336 1.00000
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154 -3.5954 1.00000
155 -3.5573 1.00000
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160 -3.4747 1.00000
161 -3.4631 1.00000
162 -3.4488 1.00000
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166 -3.4165 1.00000
167 -3.4048 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) -37.63872
E6 (eV) : -19.8952
E8 (eV) : -17.7435
% 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 386263.47687385449.66139************ -292.82504 129.57452 167.39619
Hartree396481.56992395833.75950************ -151.76694 106.48783 175.62063
E(xc) -2990.15368 -2990.77573 -3010.13990 -0.54579 0.08946 -0.12952
Local ************************800775.62566 420.58643 -230.27253 -343.58022
n-local 306.75666 306.55166 240.80489 -0.62776 -0.55390 -0.60936
augment 3335.74473 3336.38647 3452.22705 0.99032 -0.75677 -0.09489
Kinetic 9845.61461 9851.88393 10183.40795 23.96472 -5.12553 1.35086
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.61252 -39.54460 -26.59668 0.00943 -0.01118 -0.03676
-------------------------------------------------------------------------------------
Total -67.01363 -67.53949 -1.50799 -0.21464 -0.56810 -0.08306
in kB -34.71688 -34.98930 -0.78123 -0.11119 -0.29431 -0.04303
external pressure = -23.50 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
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.150E+01 -.205E+01 -.782E+03 0.152E+01 0.206E+01 0.782E+03 -.206E-01 -.923E-02 0.441E+00 0.293E-03 -.503E-03 -.110E-01
0.414E+01 0.100E+02 -.779E+03 -.415E+01 -.101E+02 0.778E+03 0.197E-01 0.428E-01 0.404E+00 0.831E-03 -.379E-03 -.109E-01
0.630E+01 -.621E+01 -.772E+03 -.626E+01 0.623E+01 0.771E+03 -.369E-01 -.165E-01 0.485E+00 0.332E-03 -.391E-05 -.111E-01
-.133E+02 -.821E+01 -.768E+03 0.133E+02 0.818E+01 0.768E+03 0.231E-01 0.261E-01 0.382E+00 -.961E-03 -.208E-03 -.111E-01
-.147E+02 0.120E+02 -.744E+03 0.147E+02 -.121E+02 0.743E+03 0.653E-02 0.786E-01 0.410E+00 -.463E-03 0.758E-03 -.111E-01
-.598E+01 -.135E+02 -.733E+03 0.600E+01 0.136E+02 0.733E+03 -.261E-01 -.330E-01 0.297E+00 0.207E-03 -.188E-03 -.111E-01
-.599E+01 0.480E+01 -.773E+03 0.602E+01 -.486E+01 0.773E+03 -.234E-01 0.626E-01 0.493E+00 -.134E-02 0.719E-03 -.110E-01
-.656E+01 -.115E+02 -.774E+03 0.654E+01 0.115E+02 0.774E+03 0.216E-01 0.157E-02 0.445E+00 -.423E-03 -.153E-02 -.110E-01
0.361E+00 0.254E-01 -.781E+03 -.387E+00 0.625E-02 0.781E+03 0.315E-01 -.213E-01 0.440E+00 -.683E-03 -.941E-03 -.109E-01
0.153E+01 -.162E+02 -.758E+03 -.159E+01 0.162E+02 0.758E+03 0.632E-01 -.518E-01 0.532E+00 -.208E-03 -.101E-02 -.111E-01
-.385E+01 0.479E+01 -.781E+03 0.387E+01 -.478E+01 0.781E+03 -.665E-02 0.214E-02 0.376E+00 -.836E-03 -.313E-03 -.109E-01
-.222E+02 0.344E+02 -.238E+04 0.224E+02 -.347E+02 0.238E+04 -.213E+00 0.366E+00 0.242E+01 0.202E-03 0.437E-03 -.431E-02
0.151E+02 0.756E+02 -.258E+04 -.150E+02 -.759E+02 0.258E+04 -.534E-01 0.349E+00 0.972E+00 0.735E-03 0.299E-03 -.335E-02
0.705E+02 0.464E+02 -.247E+04 -.710E+02 -.468E+02 0.247E+04 0.432E+00 0.368E+00 0.240E+01 0.833E-03 0.610E-03 -.312E-02
-.278E+02 0.617E+02 -.259E+04 0.279E+02 -.618E+02 0.259E+04 -.538E-01 0.117E+00 0.604E+00 -.163E-03 0.122E-03 -.374E-02
0.143E+02 -.877E+02 -.250E+04 -.141E+02 0.882E+02 0.250E+04 -.142E+00 -.565E+00 0.843E+00 0.285E-03 -.226E-03 -.432E-02
0.645E+01 -.232E+02 -.262E+04 -.648E+01 0.233E+02 0.262E+04 0.278E-01 -.210E-01 0.855E+00 -.155E-03 -.240E-03 -.372E-02
0.480E+02 -.459E+02 -.257E+04 -.481E+02 0.461E+02 0.257E+04 0.168E+00 -.244E+00 0.779E+00 0.419E-03 0.380E-03 -.384E-02
0.419E+01 0.939E+01 -.263E+04 -.420E+01 -.943E+01 0.263E+04 0.152E-02 0.505E-01 0.934E+00 0.387E-03 0.670E-04 -.351E-02
0.259E+02 0.341E+02 -.262E+04 -.260E+02 -.344E+02 0.262E+04 0.931E-01 0.249E+00 0.109E+01 0.258E-03 -.478E-04 -.280E-02
0.260E+02 0.109E+02 -.261E+04 -.262E+02 -.110E+02 0.261E+04 0.252E+00 0.385E-01 0.107E+01 -.590E-04 0.533E-03 -.326E-02
-.137E+02 0.184E+02 -.263E+04 0.137E+02 -.184E+02 0.263E+04 0.174E-01 0.132E-01 0.923E+00 -.836E-03 -.323E-03 -.320E-02
-.651E+02 0.152E+02 -.256E+04 0.653E+02 -.152E+02 0.256E+04 -.181E+00 -.168E-01 0.651E+00 -.979E-03 0.259E-03 -.393E-02
-.800E+01 -.639E+01 -.263E+04 0.800E+01 0.636E+01 0.263E+04 0.769E-02 0.368E-01 0.943E+00 0.215E-03 -.562E-03 -.329E-02
-.470E+02 -.697E+02 -.255E+04 0.471E+02 0.697E+02 0.255E+04 -.124E+00 -.191E-01 0.240E+00 -.430E-03 -.563E-03 -.411E-02
-.271E+01 -.400E+02 -.262E+04 0.276E+01 0.400E+02 0.262E+04 -.473E-01 0.437E-01 0.906E+00 -.450E-03 -.921E-03 -.347E-02
-.185E+02 -.251E+02 -.262E+04 0.184E+02 0.251E+02 0.262E+04 0.624E-01 0.251E-01 0.939E+00 -.289E-03 0.147E-03 -.383E-02
-.585E+02 0.820E+02 -.290E+03 0.638E+02 -.888E+02 0.290E+03 -.508E+01 0.664E+01 0.229E+00 -.525E-05 -.394E-06 0.439E-03
-.521E+02 -.757E+02 -.278E+03 0.560E+02 0.818E+02 0.276E+03 -.403E+01 -.641E+01 0.174E+01 -.965E-05 -.133E-04 0.384E-03
-.409E+02 0.883E+01 -.310E+03 0.484E+02 -.963E+01 0.311E+03 -.758E+01 0.692E+00 -.818E+00 0.955E-04 -.730E-05 0.384E-03
0.347E+02 -.887E+02 -.316E+03 -.366E+02 0.965E+02 0.316E+03 0.170E+01 -.790E+01 -.553E+00 0.712E-05 0.765E-04 0.385E-03
-.145E+01 0.315E+02 -.174E+04 -.371E+02 -.309E+02 0.175E+04 0.386E+02 -.415E+00 -.873E+01 0.610E-04 -.905E-05 0.273E-02
0.158E+03 0.441E+02 -.187E+04 -.185E+03 -.777E+02 0.187E+04 0.277E+02 0.336E+02 -.189E+01 0.187E-03 -.339E-04 0.230E-02
-.312E+03 0.355E+02 -.146E+04 0.361E+03 -.370E+02 0.145E+04 -.488E+02 0.172E+01 0.101E+02 -.665E-03 -.152E-03 0.287E-02
0.154E+03 -.244E+03 -.148E+04 -.181E+03 0.285E+03 0.148E+04 0.276E+02 -.412E+02 -.741E+00 0.365E-03 -.572E-03 0.260E-02
0.788E+02 0.202E+03 -.154E+04 -.826E+02 -.209E+03 0.154E+04 0.332E+01 0.716E+01 -.244E+01 0.944E-04 -.861E-04 0.255E-02
-----------------------------------------------------------------------------------------------
-.336E+02 0.554E+01 0.386E+01 0.426E-13 0.426E-12 -.296E-11 0.336E+02 -.554E+01 -.341E+01 0.123E-03 -.806E-03 -.449E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.04902 6.38667 29.05041 0.001188 0.000002 -0.007038
9.66445 8.78476 29.04734 0.001359 0.000269 -0.006787
8.28020 6.38729 29.05196 0.001245 -0.000382 -0.012383
6.89294 8.78679 29.04477 0.000741 0.002910 -0.010912
12.43682 3.98421 0.00336 -0.000878 0.001872 0.001028
11.05022 1.58581 29.04945 0.001027 0.001456 -0.008778
9.66530 3.98460 29.04693 0.001655 -0.000478 -0.008563
2.73572 1.58686 0.00363 0.001891 -0.000980 0.006764
15.20740 8.78787 29.04704 -0.002774 0.000995 -0.017957
13.82043 6.38599 0.00005 0.000295 -0.000467 -0.006933
12.43615 8.78591 29.04696 -0.000438 -0.000436 -0.009390
5.50748 6.38689 29.05225 -0.004026 0.000183 -0.017118
8.28037 1.58382 29.04893 -0.000763 -0.002062 -0.009892
6.89319 3.98467 29.05110 -0.000581 -0.002948 -0.015930
5.50594 1.58370 0.00209 0.000601 -0.000199 -0.000517
4.11968 3.98451 0.00108 -0.000807 -0.001568 0.005848
12.43582 7.18193 2.29199 0.002397 0.000390 -0.002537
11.05222 4.78367 2.29187 0.005751 0.000646 0.001647
9.66591 7.18354 2.29756 0.002276 -0.000243 -0.004392
13.82640 4.78036 2.30523 0.003343 0.002219 0.009944
11.04947 9.58389 2.29203 0.001483 -0.001339 0.000528
4.12302 2.38820 2.30986 0.001961 0.001600 0.012389
8.28214 9.58590 2.28902 0.003341 0.002030 0.000778
12.44859 2.38869 2.30520 0.006045 0.004399 0.007307
8.28021 4.78289 2.28880 -0.000662 -0.000453 -0.012781
6.89498 7.18457 2.29017 -0.001410 0.004192 -0.016210
5.50581 4.78180 2.29470 0.002225 0.001855 -0.001011
15.20729 7.18061 2.28833 0.002373 0.000051 -0.005882
9.66783 2.38388 2.29314 0.004223 -0.000016 -0.005163
13.82226 9.58648 2.29148 0.001976 0.000127 -0.003439
6.88795 2.38466 2.29259 -0.001393 0.003331 -0.000477
16.59703 9.58912 2.28719 0.001129 0.003818 -0.008436
5.49904 3.18334 4.56462 0.001758 0.007628 0.010792
4.12448 5.58012 4.55897 -0.000352 0.008181 0.007659
2.75417 3.18861 4.59566 0.001125 0.005494 0.020243
12.43403 5.57847 4.55262 0.006511 0.005377 0.013604
6.89559 0.78177 4.55065 -0.001491 0.005553 0.004648
11.05418 7.98055 4.54994 0.001495 0.001907 0.006693
4.12084 0.77480 4.55479 0.001356 0.006744 0.013673
13.82626 7.98542 4.54169 0.003535 0.002842 0.002273
9.66605 5.57466 4.55425 0.006161 0.001547 -0.005421
8.28425 3.17210 4.53790 -0.002347 0.007068 -0.000313
6.90094 5.58651 4.53904 -0.003006 0.004955 -0.009933
11.05819 3.17597 4.54914 0.007205 0.003093 0.008135
8.27794 7.98307 4.54887 0.003034 0.010329 -0.006984
1.35330 0.78421 4.54979 0.005273 0.009420 0.009216
5.50570 7.99218 4.53382 0.003782 0.005776 -0.006048
9.66886 0.78158 4.55280 0.003214 0.005949 0.002159
6.90645 3.96987 6.78612 -0.018047 0.023372 -0.018122
5.50869 1.55632 6.84917 0.001880 0.012517 -0.002414
4.10842 3.99247 6.91556 -0.025200 -0.002056 -0.000949
8.28549 1.56600 6.86091 -0.007089 0.016519 -0.017166
5.52105 6.40836 6.81529 0.001563 0.005782 -0.017739
15.21023 8.78119 6.85220 0.002811 0.012205 -0.017846
13.80910 6.39560 6.83521 -0.001099 0.017540 0.000364
12.43761 8.77484 6.85107 0.000333 0.011491 -0.006315
2.73354 1.56121 6.85885 -0.006572 0.006340 0.016630
12.42204 3.97601 6.85752 -0.013419 0.013521 0.012276
11.05249 1.57282 6.85458 0.001012 0.010106 0.000390
9.67666 3.97389 6.85369 -0.003730 0.007692 -0.027799
9.66639 8.77087 6.85292 0.003014 0.013018 -0.000697
8.29411 6.38276 6.86199 -0.008853 0.007654 -0.037010
6.89836 8.77761 6.84924 -0.000962 0.011272 -0.016996
11.04888 6.37566 6.85508 0.004512 0.012089 -0.002897
7.65459 3.51984 9.35380 0.225098 -0.112339 -0.222701
7.58256 5.08721 9.16156 -0.081963 -0.311907 -0.012479
5.33306 4.38559 9.33371 -0.119531 -0.110327 -0.029984
4.16454 5.41102 9.29337 -0.132709 -0.151455 -0.091376
7.04501 4.28087 9.38281 0.029343 0.223592 0.060965
4.34526 4.44729 9.22897 0.000547 0.011595 0.024550
8.72199 4.28833 11.64980 0.253493 0.212628 0.131345
6.54878 5.52359 11.96347 0.315831 -0.045977 0.121770
7.30768 4.28523 11.95627 -0.492309 -0.007514 0.230096
-----------------------------------------------------------------------------------
total drift: 0.000531 0.000500 -0.002402
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4005800467 eV
energy without entropy= -455.4016678381 energy(sigma->0) = -455.40094264
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.215 7.201 7.791
4 0.375 0.213 7.203 7.791
5 0.375 0.214 7.201 7.791
6 0.376 0.213 7.204 7.793
7 0.375 0.214 7.202 7.791
8 0.375 0.214 7.202 7.791
9 0.375 0.213 7.204 7.792
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.203 7.791
12 0.375 0.214 7.202 7.791
13 0.375 0.213 7.204 7.792
14 0.375 0.214 7.203 7.791
15 0.375 0.214 7.202 7.791
16 0.376 0.213 7.202 7.791
17 0.365 0.273 7.197 7.835
18 0.365 0.273 7.198 7.836
19 0.366 0.273 7.197 7.835
20 0.365 0.273 7.197 7.835
21 0.365 0.273 7.197 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.365 0.272 7.200 7.836
25 0.366 0.274 7.197 7.836
26 0.366 0.274 7.197 7.837
27 0.365 0.273 7.198 7.836
28 0.365 0.273 7.199 7.837
29 0.366 0.274 7.195 7.835
30 0.365 0.273 7.196 7.834
31 0.365 0.273 7.200 7.837
32 0.365 0.273 7.195 7.834
33 0.366 0.275 7.194 7.835
34 0.365 0.272 7.199 7.836
35 0.366 0.274 7.191 7.830
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.199 7.836
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 0.367 0.275 7.196 7.838
43 0.366 0.275 7.198 7.839
44 0.366 0.273 7.199 7.837
45 0.365 0.272 7.200 7.837
46 0.365 0.273 7.197 7.836
47 0.366 0.274 7.199 7.839
48 0.365 0.273 7.199 7.837
49 0.369 0.226 7.210 7.806
50 0.374 0.212 7.210 7.797
51 0.352 0.225 7.183 7.760
52 0.376 0.215 7.207 7.797
53 0.377 0.217 7.216 7.810
54 0.376 0.216 7.201 7.793
55 0.377 0.216 7.209 7.803
56 0.376 0.216 7.200 7.793
57 0.374 0.212 7.207 7.793
58 0.375 0.214 7.206 7.794
59 0.376 0.215 7.201 7.792
60 0.376 0.217 7.206 7.799
61 0.377 0.217 7.199 7.792
62 0.378 0.217 7.209 7.804
63 0.376 0.217 7.199 7.793
64 0.377 0.216 7.200 7.793
65 1.163 0.633 0.355 2.151
66 1.135 0.612 0.339 2.086
67 1.148 0.693 0.343 2.185
68 1.165 0.620 0.347 2.132
69 0.147 0.642 0.000 0.790
70 0.148 0.637 0.000 0.785
71 0.155 0.624 0.000 0.779
72 0.155 0.623 0.000 0.778
73 0.521 0.695 0.113 1.329
--------------------------------------------------
tot 29.42 21.40 462.32 513.14
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): 5305.967
User time (sec): 4831.262
System time (sec): 474.705
Elapsed time (sec): 5311.062
Maximum memory used (kb): 220192.
Average memory used (kb): N/A
Minor page faults: 184468
Major page faults: 0
Voluntary context switches: 3721