iterations/neb0_image01_iter37_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 2024.09.20 12:14:43
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- 2 2.77 3 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 4 2.77 15 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 2.81
7 0.664 0.415 1.000- 6 2.77 13 2.77 5 2.77 14 2.77 1 2.77 3 2.77 25 2.80 18 2.80
29 2.80
8 0.164 0.165 0.000- 5 2.77 16 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 15 2.77 1 2.77 9 2.77 2 2.77 13 2.77 21 2.80 30 2.80
17 2.80
12 0.164 0.665 0.000- 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 36 2.77 28 2.77 21 2.77 20 2.77
30 2.78 10 2.79 1 2.80 11 2.80
18 0.748 0.498 0.079- 36 2.77 17 2.77 41 2.77 29 2.77 44 2.77 19 2.77 24 2.77 25 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 26 2.77 21 2.77 41 2.77 25 2.77 18 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 2.77
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 2.77 15 2.79 2 2.80 11 2.80
22 0.248 0.249 0.079- 33 2.76 24 2.76 20 2.76 27 2.76 31 2.77 39 2.77 23 2.77 21 2.77
35 2.78 16 2.81 15 2.81 8 2.81
23 0.248 0.998 0.079- 21 2.77 46 2.77 39 2.77 24 2.77 32 2.77 45 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 2.76 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 2.81
25 0.498 0.498 0.079- 43 2.76 42 2.77 41 2.77 19 2.77 26 2.77 29 2.77 18 2.77 31 2.77
27 2.77 14 2.79 3 2.80 7 2.80
26 0.248 0.748 0.079- 47 2.76 43 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 12 2.79 10 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 2.77 27 2.77 37 2.77 21 2.77 25 2.77 30 2.77 33 2.78
29 2.78 15 2.79 14 2.80 13 2.80
32 0.998 0.999 0.079- 47 2.76 46 2.77 29 2.77 48 2.77 23 2.77 26 2.77 30 2.77 24 2.78
28 2.78 6 2.79 4 2.80 9 2.80
33 0.330 0.332 0.157- 35 2.75 49 2.75 22 2.76 34 2.76 39 2.77 27 2.78 37 2.78 31 2.78
43 2.78 42 2.78 50 2.80 51 2.84
34 0.082 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 2.79 51 2.84
35 0.082 0.332 0.158- 33 2.75 34 2.76 39 2.77 36 2.77 22 2.78 58 2.78 46 2.78 44 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 2.78
33 2.78 50 2.79 56 2.81 52 2.81
38 0.582 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 2.77 45 2.77 21 2.77 46 2.77 23 2.77 38 2.77 35 2.77 33 2.77
37 2.78 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 2.76 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 2.78 60 2.82 52 2.82
43 0.332 0.582 0.156- 25 2.76 26 2.76 27 2.76 45 2.76 41 2.76 49 2.77 34 2.78 47 2.78
42 2.78 33 2.78 53 2.78 62 2.82
44 0.832 0.331 0.157- 24 2.76 46 2.76 29 2.77 48 2.77 36 2.77 18 2.77 42 2.77 41 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 26 2.77 39 2.77 46 2.77 23 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 47 2.77 39 2.77 32 2.77 23 2.77 48 2.77 45 2.77
35 2.78 57 2.80 59 2.80 63 2.81
47 0.081 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 52 2.80 54 2.80
49 0.417 0.413 0.234- 66 2.71 65 2.73 33 2.75 42 2.75 43 2.77 60 2.77 52 2.77 62 2.78
50 2.79 51 2.80 53 2.81
50 0.416 0.162 0.236- 56 2.76 61 2.76 52 2.78 57 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 2.75 68 2.77 55 2.78 58 2.78 57 2.80 53 2.80 49 2.80 35 2.80
50 2.81 34 2.84 33 2.84
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 2.78 51 2.80 55 2.80
49 2.81
54 0.915 0.914 0.236- 53 2.75 52 2.76 59 2.77 55 2.77 56 2.77 63 2.77 48 2.80 40 2.81
47 2.81
55 0.913 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 2.79
53 2.80
56 0.665 0.914 0.236- 55 2.75 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 40 2.81
37 2.81
57 0.165 0.163 0.236- 63 2.76 61 2.77 59 2.77 50 2.78 35 2.79 58 2.79 51 2.80 46 2.80
39 2.80
58 0.914 0.414 0.236- 60 2.75 64 2.77 59 2.77 51 2.78 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 2.76 50 2.76 64 2.76 57 2.77 63 2.77 56 2.77 45 2.80 38 2.80
39 2.80
62 0.416 0.665 0.236- 66 2.74 64 2.75 61 2.76 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 2.76 61 2.77 59 2.77 62 2.77 54 2.77 45 2.80 46 2.81
47 2.81
64 0.665 0.664 0.236- 62 2.75 55 2.76 61 2.76 58 2.77 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.505 0.367 0.323- 69 0.98 66 1.58 49 2.73
66 0.418 0.530 0.316- 69 0.99 65 1.58 67 2.35 49 2.71 62 2.74
67 0.253 0.456 0.322- 70 0.99 68 1.55 66 2.35 51 2.75
68 0.094 0.562 0.320- 70 0.98 67 1.55 51 2.77
69 0.410 0.447 0.323- 65 0.98 66 0.99
70 0.161 0.463 0.317- 68 0.98 67 0.99
71 0.563 0.447 0.400-
72 0.302 0.576 0.412-
73 0.435 0.446 0.411-
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)
0.664085740 0.665225340 0.999938600
0.414319370 0.914980850 0.999844860
0.414300500 0.665272290 0.999992690
0.164232590 0.915182910 0.999759890
0.914364570 0.414999680 0.000095230
0.914202450 0.165190050 0.999892900
0.664348980 0.415046450 0.999822150
0.164180730 0.165304300 0.000089330
0.914138310 0.915286870 0.999853120
0.914099960 0.665169000 0.000007510
0.664254370 0.915110760 0.999831510
0.164260970 0.665230940 0.000020380
0.664449330 0.165019070 0.999885810
0.414318490 0.415075420 0.999988170
0.414253310 0.165002000 0.000056520
0.164183040 0.415059690 0.000005350
0.747752120 0.748061930 0.078889210
0.747834190 0.498274360 0.078867640
0.497798710 0.748224700 0.079076900
0.998210750 0.497941270 0.079296000
0.497603790 0.998246670 0.078882650
0.247562430 0.248778480 0.079424920
0.247866400 0.998442340 0.078777670
0.998469010 0.248834240 0.079310110
0.497793060 0.498236370 0.078814400
0.247850900 0.748287390 0.078868760
0.247653110 0.498088530 0.078996210
0.997818290 0.747890120 0.078784090
0.747903480 0.248337850 0.078929010
0.747587170 0.998467900 0.078874520
0.497140040 0.248454290 0.078910630
0.997744350 0.998675140 0.078752100
0.330371310 0.331512160 0.157084260
0.081502180 0.581211690 0.156917020
0.082479410 0.332085380 0.158107670
0.831094480 0.581020710 0.156679270
0.581405990 0.081423860 0.156614990
0.581534360 0.831225320 0.156600730
0.331438360 0.080743290 0.156740840
0.831318400 0.831696540 0.156340000
0.581558530 0.580692270 0.156766460
0.582077660 0.330446060 0.156220390
0.331635610 0.581783580 0.156306140
0.832008940 0.330837440 0.156557100
0.331048600 0.831371660 0.156597480
0.081266890 0.081626450 0.156570950
0.080561740 0.832276650 0.156114730
0.831454940 0.081395500 0.156712010
0.416532340 0.413362880 0.233624580
0.416028570 0.162084770 0.235668530
0.163124990 0.415802790 0.237909130
0.665888640 0.163131800 0.236112160
0.164492710 0.667306350 0.234618910
0.914767600 0.914472360 0.235818180
0.912721810 0.665947760 0.235207690
0.665029180 0.913889530 0.235748510
0.165398400 0.162502270 0.235933310
0.913541820 0.414053190 0.235907990
0.915070380 0.163791480 0.235854580
0.665902330 0.413897120 0.235899510
0.415265260 0.913388440 0.235795530
0.415829540 0.664607480 0.236248220
0.165251800 0.914078150 0.235709870
0.664619180 0.663977550 0.235875130
0.505105110 0.366529910 0.322899740
0.418109220 0.529578060 0.315654560
0.253108130 0.456428090 0.321522070
0.094169420 0.562356800 0.320156780
0.409954780 0.446752680 0.323370120
0.161114350 0.462622000 0.317389020
0.563121070 0.447033500 0.400449330
0.302027880 0.575620830 0.411715450
0.434651730 0.446357850 0.411223580
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)
0.66408574 0.66522534 0.99993860
0.41431937 0.91498085 0.99984486
0.41430050 0.66527229 0.99999269
0.16423259 0.91518291 0.99975989
0.91436457 0.41499968 0.00009523
0.91420245 0.16519005 0.99989290
0.66434898 0.41504645 0.99982215
0.16418073 0.16530430 0.00008933
0.91413831 0.91528687 0.99985312
0.91409996 0.66516900 0.00000751
0.66425437 0.91511076 0.99983151
0.16426097 0.66523094 0.00002038
0.66444933 0.16501907 0.99988581
0.41431849 0.41507542 0.99998817
0.41425331 0.16500200 0.00005652
0.16418304 0.41505969 0.00000535
0.74775212 0.74806193 0.07888921
0.74783419 0.49827436 0.07886764
0.49779871 0.74822470 0.07907690
0.99821075 0.49794127 0.07929600
0.49760379 0.99824667 0.07888265
0.24756243 0.24877848 0.07942492
0.24786640 0.99844234 0.07877767
0.99846901 0.24883424 0.07931011
0.49779306 0.49823637 0.07881440
0.24785090 0.74828739 0.07886876
0.24765311 0.49808853 0.07899621
0.99781829 0.74789012 0.07878409
0.74790348 0.24833785 0.07892901
0.74758717 0.99846790 0.07887452
0.49714004 0.24845429 0.07891063
0.99774435 0.99867514 0.07875210
0.33037131 0.33151216 0.15708426
0.08150218 0.58121169 0.15691702
0.08247941 0.33208538 0.15810767
0.83109448 0.58102071 0.15667927
0.58140599 0.08142386 0.15661499
0.58153436 0.83122532 0.15660073
0.33143836 0.08074329 0.15674084
0.83131840 0.83169654 0.15634000
0.58155853 0.58069227 0.15676646
0.58207766 0.33044606 0.15622039
0.33163561 0.58178358 0.15630614
0.83200894 0.33083744 0.15655710
0.33104860 0.83137166 0.15659748
0.08126689 0.08162645 0.15657095
0.08056174 0.83227665 0.15611473
0.83145494 0.08139550 0.15671201
0.41653234 0.41336288 0.23362458
0.41602857 0.16208477 0.23566853
0.16312499 0.41580279 0.23790913
0.66588864 0.16313180 0.23611216
0.16449271 0.66730635 0.23461891
0.91476760 0.91447236 0.23581818
0.91272181 0.66594776 0.23520769
0.66502918 0.91388953 0.23574851
0.16539840 0.16250227 0.23593331
0.91354182 0.41405319 0.23590799
0.91507038 0.16379148 0.23585458
0.66590233 0.41389712 0.23589951
0.41526526 0.91338844 0.23579553
0.41582954 0.66460748 0.23624822
0.16525180 0.91407815 0.23570987
0.66461918 0.66397755 0.23587513
0.50510511 0.36652991 0.32289974
0.41810922 0.52957806 0.31565456
0.25310813 0.45642809 0.32152207
0.09416942 0.56235680 0.32015678
0.40995478 0.44675268 0.32337012
0.16111435 0.46262200 0.31738902
0.56312107 0.44703350 0.40044933
0.30202788 0.57562083 0.41171545
0.43465173 0.44635785 0.41122358
position of ions in cartesian coordinates (Angst):
11.05029516 6.38718558 29.05062691
9.66566759 8.78522230 29.04790354
8.28121154 6.38763637 29.05219836
6.89410067 8.78716239 29.04543496
12.43799807 3.98463470 0.00276666
11.05139355 1.58607834 29.04929922
9.66635959 3.98508376 29.04724376
2.73661135 1.58717532 0.00259525
15.20880642 8.78816056 29.04814351
13.82186541 6.38664463 0.00021818
12.43739200 8.78646964 29.04751569
5.50881914 6.38723935 0.00059209
8.28145795 1.58443667 29.04909324
6.89445723 3.98536192 29.05206704
5.50746516 1.58427278 0.00164204
4.12114340 3.98521089 0.00015543
12.43709639 7.18254415 2.29192173
11.05332146 4.78419960 2.29129507
9.66679033 7.18410699 2.29737458
13.82737479 4.78100143 2.30373996
11.05061348 9.58470214 2.29173115
4.12379081 2.38865573 2.30748540
8.28288479 9.58658087 2.28868123
12.44932580 2.38919111 2.30414989
8.28092995 4.78383484 2.28974832
6.89599156 7.18470891 2.29132761
5.50683389 4.78241535 2.29503034
15.20860250 7.18089451 2.28886774
9.66857920 2.38442501 2.29307802
13.82338051 9.58682629 2.29149495
6.88903559 2.38554301 2.29254403
16.59799688 9.58881611 2.28793836
5.50051454 3.18302620 4.56367644
4.12552426 5.58052543 4.55881772
2.75533954 3.18853000 4.59340897
12.43512017 5.57869173 4.55191050
6.89735893 0.78179419 4.55004302
11.05526884 7.98104050 4.54962873
4.12222020 0.77525967 4.55369926
13.82721160 7.98556494 4.54205389
9.66671945 5.57553820 4.55444358
8.28524771 3.17279001 4.53857893
6.90189874 5.58601645 4.54107018
11.05838032 3.17654785 4.54836117
8.27896958 7.98244559 4.54953431
1.35348997 0.78373936 4.54876355
5.50686367 7.99113488 4.53550926
9.66946934 0.78152189 4.55286168
6.90950858 3.96891890 6.78735725
5.51097577 1.55626288 6.84673893
4.11353224 3.99234579 6.91183376
8.28695345 1.56631598 6.85962745
5.52289335 6.40716648 6.81624494
15.21126810 8.78034002 6.85108662
13.81090302 6.39412192 6.83335042
12.43921242 8.77474395 6.84906254
2.73457862 1.56027153 6.85443143
12.42362951 3.97554694 6.85369582
11.05326330 1.57264992 6.85214413
9.67721017 3.97404843 6.85344946
9.66732714 8.76993272 6.85042859
8.29447851 6.38125318 6.86358032
6.89927637 8.77655500 6.84793996
11.04929230 6.37520488 6.85274116
7.63188978 3.51925042 9.38101587
7.57122430 5.08476323 9.17052593
5.33637059 4.38241110 9.34099124
4.16144354 5.39948951 9.30132627
7.02167851 4.28951230 9.39468154
4.35078042 4.44188216 9.22091617
8.72137451 4.29220860 11.63401841
6.53947791 5.52684458 11.96132636
7.29330240 4.28572132 11.94703635
--------------------------------------------------------------------------------------------------------
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 4701 (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) : 0.4217920E+04 (-0.2538143E+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] -14407.334860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010572 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64165374
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -401139.16741069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.40158639
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00208366
eigenvalues EBANDS = 2463.93318028
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4217.92010832 eV
energy without entropy = 4217.92219198 energy(sigma->0) = 4217.92080287
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4322966E+04 (-0.3929437E+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] -14407.334860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010572 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64165374
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -401139.16741069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.40158639
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00218426
eigenvalues EBANDS = -1859.03285457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.04602713 eV
energy without entropy = -105.04384288 energy(sigma->0) = -105.04529905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) :-0.3221663E+03 (-0.3009184E+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] -14407.334860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010572 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64165374
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -401139.16741069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.40158639
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01170616
eigenvalues EBANDS = -2181.21304959
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.21233173 eV
energy without entropy = -427.22403789 energy(sigma->0) = -427.21623378
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10872
total energy-change (2. order) :-0.8510851E+01 (-0.8409641E+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] -14407.334860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010572 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64165374
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -401139.16741069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.40158639
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01291590
eigenvalues EBANDS = -2189.72511074
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.72318314 eV
energy without entropy = -435.73609904 energy(sigma->0) = -435.72748844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11136
total energy-change (2. order) :-0.2838542E+00 (-0.2831289E+00)
number of electron 674.0000008 magnetization 69.8767406
augmentation part 188.3692718 magnetization 53.6217511
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14407.334860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010572 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99288E+01 rms(broyden)= 0.99284E+01
rms(prec ) = 0.10004E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64165374
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -401139.16741069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.40158639
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01300331
eigenvalues EBANDS = -2190.00905230
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.00703729 eV
energy without entropy = -436.02004060 energy(sigma->0) = -436.01137173
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9712
total energy-change (2. order) : 0.4773868E+02 (-0.1101667E+02)
number of electron 674.0000008 magnetization 67.0382259
augmentation part 199.3862907 magnetization 50.5913931
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.753579 electrons x Angstroem
Tr[quadrupol] -14394.753828
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016613 eV
added-field ion interaction 35.822265 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71488E+01 rms(broyden)= 0.71482E+01
rms(prec ) = 0.76225E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9212
0.9212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.45787651
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400289.69101093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94999243
PAW double counting = 52056.93759196 -50348.77110092
entropy T*S EENTRO = 0.02000833
eigenvalues EBANDS = -2942.43297001
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.26835407 eV
energy without entropy = -388.28836240 energy(sigma->0) = -388.27502352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11195
total energy-change (2. order) :-0.3755153E+03 (-0.3971069E+02)
number of electron 674.0000008 magnetization 65.4326751
augmentation part 182.4912872 magnetization 47.5623205
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -6.165429 electrons x Angstroem
Tr[quadrupol] -14407.750883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.112064 eV
added-field ion interaction -237.895047 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14361E+02 rms(broyden)= 0.14360E+02
rms(prec ) = 0.19163E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6231
1.0869 0.1593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1114.64511474
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -401157.84853521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.34985146
PAW double counting = 56066.41115728 -54392.21720793
entropy T*S EENTRO = 0.00621494
eigenvalues EBANDS = -2133.39151864
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -763.78366480 eV
energy without entropy = -763.78987974 energy(sigma->0) = -763.78573645
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10086
total energy-change (2. order) : 0.2669703E+03 (-0.1118326E+02)
number of electron 674.0000008 magnetization 62.6821577
augmentation part 196.3013558 magnetization 50.1220524
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 2.504702 electrons x Angstroem
Tr[quadrupol] -14411.098351
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.183533 eV
added-field ion interaction 89.171624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90609E+01 rms(broyden)= 0.90606E+01
rms(prec ) = 0.10319E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6373
1.4149 0.3369 0.1602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1442.64031576
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400871.30350031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.64382651
PAW double counting = 58035.17496944 -56385.63789315
entropy T*S EENTRO = 0.00754238
eigenvalues EBANDS = -2456.59986965
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.81335046 eV
energy without entropy = -496.82089283 energy(sigma->0) = -496.81586458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10200
total energy-change (2. order) : 0.8867000E+02 (-0.6730930E+01)
number of electron 674.0000009 magnetization 60.3724350
augmentation part 201.0729285 magnetization 48.0922233
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.121805 electrons x Angstroem
Tr[quadrupol] -14388.997292
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000434 eV
added-field ion interaction -5.063320 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53648E+01 rms(broyden)= 0.53647E+01
rms(prec ) = 0.69520E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7070
1.7065 0.6069 0.3914 0.1232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.58847159
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400252.40040217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.87233156
PAW double counting = 60693.97568586 -59073.23641213
entropy T*S EENTRO = -0.00024150
eigenvalues EBANDS = -2868.20403878
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.14334700 eV
energy without entropy = -408.14310550 energy(sigma->0) = -408.14326650
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10303
total energy-change (2. order) : 0.1176939E+02 (-0.4157327E+01)
number of electron 674.0000009 magnetization 58.6853423
augmentation part 200.1350388 magnetization 43.7539041
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -2.179517 electrons x Angstroem
Tr[quadrupol] -14411.201953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.138971 eV
added-field ion interaction -77.594499 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43765E+01 rms(broyden)= 0.43759E+01
rms(prec ) = 0.61942E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6915
1.8679 0.6603 0.4011 0.4011 0.1271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1275.91875559
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400821.27958738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.16655772
PAW double counting = 61163.52216720 -59535.94017443
entropy T*S EENTRO = -0.01567146
eigenvalues EBANDS = -2222.00726263
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.37395683 eV
energy without entropy = -396.35828537 energy(sigma->0) = -396.36873301
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10309
total energy-change (2. order) : 0.3627094E+01 (-0.2449845E+01)
number of electron 674.0000008 magnetization 56.9335966
augmentation part 199.3998810 magnetization 41.3806001
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.432368 electrons x Angstroem
Tr[quadrupol] -14423.626874
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005469 eV
added-field ion interaction -16.683063 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47329E+01 rms(broyden)= 0.47327E+01
rms(prec ) = 0.60800E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6786
2.1703 0.7427 0.4142 0.4142 0.1297 0.2006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.96369350
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -401051.57521189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55934347
PAW double counting = 61637.88256941 -60011.85217522
entropy T*S EENTRO = -0.00334882
eigenvalues EBANDS = -2049.98299143
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.74686242 eV
energy without entropy = -392.74351360 energy(sigma->0) = -392.74574615
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9947
total energy-change (2. order) : 0.1682393E+02 (-0.7781403E+00)
number of electron 674.0000008 magnetization 55.9853711
augmentation part 200.4627943 magnetization 40.1582856
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.198558 electrons x Angstroem
Tr[quadrupol] -14415.428505
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001153 eV
added-field ion interaction 8.253855 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28954E+01 rms(broyden)= 0.28945E+01
rms(prec ) = 0.36483E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6377
2.0668 0.6467 0.6467 0.3622 0.3622 0.1285 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.90492713
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400861.18378996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.74933475
PAW double counting = 62383.61646756 -60766.85751661
entropy T*S EENTRO = 0.00582811
eigenvalues EBANDS = -2238.41944663
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.92293709 eV
energy without entropy = -375.92876520 energy(sigma->0) = -375.92487979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10146
total energy-change (2. order) : 0.3519261E+00 (-0.2993863E+00)
number of electron 674.0000008 magnetization 55.3249264
augmentation part 200.8598802 magnetization 39.1989502
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.349511 electrons x Angstroem
Tr[quadrupol] -14411.072340
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003574 eV
added-field ion interaction 10.357559 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24126E+01 rms(broyden)= 0.24125E+01
rms(prec ) = 0.31421E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5998
2.0917 0.5822 0.4926 0.4926 0.3961 0.3961 0.1288 0.2188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.00621019
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400763.06408244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.59809748
PAW double counting = 62120.13194410 -60501.24962451
entropy T*S EENTRO = -0.00003660
eigenvalues EBANDS = -2339.25477778
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.57101099 eV
energy without entropy = -375.57097439 energy(sigma->0) = -375.57099879
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10137
total energy-change (2. order) : 0.1082548E+01 (-0.1329866E+00)
number of electron 674.0000008 magnetization 53.9663291
augmentation part 200.9146341 magnetization 38.2759512
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.340238 electrons x Angstroem
Tr[quadrupol] -14408.272839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003387 eV
added-field ion interaction 8.052492 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16007E+01 rms(broyden)= 0.16007E+01
rms(prec ) = 0.19147E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6191
2.1428 0.7276 0.7276 0.6417 0.3855 0.3855 0.1287 0.2337 0.1989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.70133040
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400707.23806106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.78376409
PAW double counting = 62149.48478287 -60530.90270044
entropy T*S EENTRO = -0.01318829
eigenvalues EBANDS = -2389.56564878
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.48846264 eV
energy without entropy = -374.47527435 energy(sigma->0) = -374.48406655
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10467
total energy-change (2. order) :-0.2755293E+01 (-0.1203328E+00)
number of electron 674.0000008 magnetization 52.0018572
augmentation part 201.0342548 magnetization 36.0265477
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.360765 electrons x Angstroem
Tr[quadrupol] -14403.606993
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003808 eV
added-field ion interaction 8.538309 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12475E+01 rms(broyden)= 0.12473E+01
rms(prec ) = 0.13982E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6245
2.0983 0.8702 0.8702 0.5615 0.5615 0.3631 0.3631 0.1287 0.2285 0.1997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.18672683
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400617.92224095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.85366302
PAW double counting = 62250.95159929 -60633.48504539
entropy T*S EENTRO = -0.00783458
eigenvalues EBANDS = -2478.08188200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.24375521 eV
energy without entropy = -377.23592063 energy(sigma->0) = -377.24114369
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10612
total energy-change (2. order) :-0.5582125E+01 (-0.1268212E+00)
number of electron 674.0000008 magnetization 49.5236134
augmentation part 200.9297066 magnetization 34.2775717
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.417111 electrons x Angstroem
Tr[quadrupol] -14402.668318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005090 eV
added-field ion interaction 23.561394 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14210E+01 rms(broyden)= 0.14209E+01
rms(prec ) = 0.17287E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6442
1.8725 1.1110 1.1110 0.6793 0.6793 0.3532 0.3532 0.3723 0.1288 0.2384
0.1873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.20852962
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400603.71580996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.88635476
PAW double counting = 62166.03511281 -60546.77834871
entropy T*S EENTRO = -0.01620176
eigenvalues EBANDS = -2511.70677554
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82588022 eV
energy without entropy = -382.80967846 energy(sigma->0) = -382.82047963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10985
total energy-change (2. order) :-0.4048097E+01 (-0.1540506E+00)
number of electron 674.0000008 magnetization 47.2117896
augmentation part 200.5761600 magnetization 32.1252108
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.484960 electrons x Angstroem
Tr[quadrupol] -14403.144855
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006880 eV
added-field ion interaction 18.712333 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98840E+00 rms(broyden)= 0.98837E+00
rms(prec ) = 0.11426E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6639
1.7899 1.7899 0.9488 0.6851 0.6851 0.5809 0.3531 0.3531 0.1287 0.2468
0.2216 0.1841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.35767761
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400636.68405443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.31319481
PAW double counting = 62023.20354754 -60401.02957857
entropy T*S EENTRO = -0.00700863
eigenvalues EBANDS = -2478.28901366
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.87397677 eV
energy without entropy = -386.86696814 energy(sigma->0) = -386.87164056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10601
total energy-change (2. order) :-0.3790656E+01 (-0.8471410E-01)
number of electron 674.0000008 magnetization 44.7318603
augmentation part 200.4403440 magnetization 30.1392154
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.549547 electrons x Angstroem
Tr[quadrupol] -14403.797268
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008835 eV
added-field ion interaction 32.681925 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71921E+00 rms(broyden)= 0.71920E+00
rms(prec ) = 0.80604E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6728
1.9542 1.9542 0.9286 0.6683 0.6683 0.6462 0.3650 0.3650 0.4182 0.1288
0.2339 0.2339 0.1825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.32531541
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400644.72150919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.58451312
PAW double counting = 62016.19103835 -60393.39196203
entropy T*S EENTRO = -0.00807244
eigenvalues EBANDS = -2485.90521456
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.66463278 eV
energy without entropy = -390.65656034 energy(sigma->0) = -390.66194197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10756
total energy-change (2. order) :-0.3462623E+01 (-0.6320243E-01)
number of electron 674.0000008 magnetization 40.9416817
augmentation part 200.4462682 magnetization 27.0876758
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.607531 electrons x Angstroem
Tr[quadrupol] -14403.375122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010798 eV
added-field ion interaction 37.942902 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69512E+00 rms(broyden)= 0.69511E+00
rms(prec ) = 0.80399E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7172
2.1625 2.1625 0.9129 0.9129 0.7068 0.7068 0.6602 0.3618 0.3618 0.1288
0.3165 0.2392 0.2241 0.1834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.58432937
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400632.26884630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.12836747
PAW double counting = 62058.12996840 -60435.83136365
entropy T*S EENTRO = -0.01293526
eigenvalues EBANDS = -2504.11803392
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.12725532 eV
energy without entropy = -394.11432006 energy(sigma->0) = -394.12294357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11713
total energy-change (2. order) :-0.3947638E+01 (-0.1307466E+00)
number of electron 674.0000008 magnetization 37.4592587
augmentation part 200.4658103 magnetization 24.9310989
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.627780 electrons x Angstroem
Tr[quadrupol] -14403.207287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011530 eV
added-field ion interaction 41.080609 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72020E+00 rms(broyden)= 0.72020E+00
rms(prec ) = 0.84803E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7385
2.3173 2.3173 1.0894 1.0894 0.7003 0.7003 0.5324 0.5324 0.3586 0.3586
0.1288 0.3115 0.2362 0.2229 0.1829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.72130466
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400622.86254890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.49847233
PAW double counting = 62062.68526434 -60440.78262727
entropy T*S EENTRO = -0.01630083
eigenvalues EBANDS = -2517.57971602
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.07489313 eV
energy without entropy = -398.05859230 energy(sigma->0) = -398.06945952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11842
total energy-change (2. order) :-0.3051222E+01 (-0.1164356E+00)
number of electron 674.0000008 magnetization 34.1558995
augmentation part 200.3992768 magnetization 22.9896478
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.609398 electrons x Angstroem
Tr[quadrupol] -14403.626862
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010864 eV
added-field ion interaction 36.241313 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65665E+00 rms(broyden)= 0.65664E+00
rms(prec ) = 0.75625E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7691
2.6489 2.4271 1.2652 1.2652 0.6812 0.6812 0.6206 0.6206 0.3591 0.3591
0.1288 0.3442 0.1831 0.2227 0.2381 0.2601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.88267416
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400632.26276263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.37445162
PAW double counting = 62018.99488928 -60396.94168177
entropy T*S EENTRO = -0.01766071
eigenvalues EBANDS = -2504.41728384
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.12611533 eV
energy without entropy = -401.10845462 energy(sigma->0) = -401.12022842
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11858
total energy-change (2. order) :-0.2922750E+01 (-0.9431841E-01)
number of electron 674.0000008 magnetization 29.1456705
augmentation part 200.2907227 magnetization 19.2281460
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.525662 electrons x Angstroem
Tr[quadrupol] -14404.329750
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008084 eV
added-field ion interaction 26.556338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61661E+00 rms(broyden)= 0.61660E+00
rms(prec ) = 0.71135E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8282
3.7665 2.3665 1.3903 1.3903 0.6820 0.6820 0.6683 0.6683 0.4599 0.3599
0.3599 0.1288 0.2970 0.1831 0.2394 0.2239 0.2133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.20047953
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400649.79221433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.19449777
PAW double counting = 61944.08413177 -60321.61457731
entropy T*S EENTRO = -0.01654087
eigenvalues EBANDS = -2478.36590049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.04886537 eV
energy without entropy = -404.03232450 energy(sigma->0) = -404.04335175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12659
total energy-change (2. order) :-0.3545979E+01 (-0.1539959E+00)
number of electron 674.0000008 magnetization 25.8377420
augmentation part 200.1071113 magnetization 18.0505016
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.347327 electrons x Angstroem
Tr[quadrupol] -14405.811451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003529 eV
added-field ion interaction 14.438014 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61449E+00 rms(broyden)= 0.61447E+00
rms(prec ) = 0.72064E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8500
4.3755 2.4709 1.4294 1.4294 0.6878 0.6878 0.6869 0.6869 0.5697 0.3601
0.3601 0.1288 0.3007 0.3007 0.2348 0.2237 0.1832 0.1832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.08671062
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400681.99225520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.48912362
PAW double counting = 61828.26750957 -60205.21017202
entropy T*S EENTRO = -0.02272759
eigenvalues EBANDS = -2435.47429148
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.59484392 eV
energy without entropy = -407.57211634 energy(sigma->0) = -407.58726806
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11742
total energy-change (2. order) :-0.2032600E+01 (-0.6128382E-01)
number of electron 674.0000008 magnetization 24.8311536
augmentation part 200.0148448 magnetization 18.6234274
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.171472 electrons x Angstroem
Tr[quadrupol] -14407.355517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000860 eV
added-field ion interaction 6.616314 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64410E+00 rms(broyden)= 0.64409E+00
rms(prec ) = 0.76730E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8081
4.3516 2.4426 1.4227 1.4227 0.6871 0.6871 0.6900 0.6900 0.5730 0.3601
0.3601 0.1288 0.3042 0.3042 0.2355 0.2236 0.1832 0.1857 0.1024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.26767960
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400708.16748900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.89686728
PAW double counting = 61744.72494747 -60121.33454355
entropy T*S EENTRO = -0.02281969
eigenvalues EBANDS = -2402.25334415
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.62744348 eV
energy without entropy = -409.60462379 energy(sigma->0) = -409.61983692
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10578
total energy-change (2. order) :-0.2800742E+00 (-0.7251477E-02)
number of electron 674.0000008 magnetization 24.7692054
augmentation part 199.9945096 magnetization 19.0228886
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.143194 electrons x Angstroem
Tr[quadrupol] -14408.326031
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000600 eV
added-field ion interaction 11.506486 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60626E+00 rms(broyden)= 0.60625E+00
rms(prec ) = 0.71266E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8033
4.3459 2.4050 1.4136 1.4136 0.6192 0.6883 0.6883 0.7045 0.7045 0.5963
0.3600 0.3600 0.1288 0.3115 0.3115 0.2347 0.2239 0.1828 0.1870 0.1870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.15811125
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400717.68832645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.66889665
PAW double counting = 61718.62777163 -60095.14854991
entropy T*S EENTRO = -0.02328940
eigenvalues EBANDS = -2397.76338996
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.90751763 eV
energy without entropy = -409.88422823 energy(sigma->0) = -409.89975450
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11159
total energy-change (2. order) :-0.8450016E-01 (-0.1241042E-02)
number of electron 674.0000008 magnetization 24.5452789
augmentation part 199.9923179 magnetization 18.8331667
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.165323 electrons x Angstroem
Tr[quadrupol] -14408.608329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000800 eV
added-field ion interaction 16.737521 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59041E+00 rms(broyden)= 0.59041E+00
rms(prec ) = 0.68674E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7653
4.3460 2.4049 1.4136 1.4136 0.6228 0.6883 0.6883 0.7044 0.7044 0.5964
0.3600 0.3600 0.3115 0.3115 0.1288 0.2347 0.2239 0.1828 0.1869 0.1869
0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.38894641
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400718.23907367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.57153929
PAW double counting = 61717.23571460 -60093.75565926
entropy T*S EENTRO = -0.02397332
eigenvalues EBANDS = -2402.43077042
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.99201780 eV
energy without entropy = -409.96804448 energy(sigma->0) = -409.98402669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10411
total energy-change (2. order) :-0.1740978E+00 (-0.4245235E-03)
number of electron 674.0000008 magnetization 25.1232433
augmentation part 199.9936133 magnetization 19.5333962
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.162133 electrons x Angstroem
Tr[quadrupol] -14408.565475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000769 eV
added-field ion interaction 17.865851 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61573E+00 rms(broyden)= 0.61573E+00
rms(prec ) = 0.72540E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7910
4.3255 2.3848 1.3446 1.4048 1.4048 0.6883 0.6883 0.6985 0.6985 0.5774
0.3605 0.3605 0.3536 0.3536 0.1288 0.3062 0.3062 0.2366 0.2230 0.1943
0.1829 0.1793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.51730733
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400718.05832359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.42130430
PAW double counting = 61711.10852801 -60087.62278666
entropy T*S EENTRO = -0.02247570
eigenvalues EBANDS = -2403.77092781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.16611557 eV
energy without entropy = -410.14363987 energy(sigma->0) = -410.15862367
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11853
total energy-change (2. order) : 0.3097269E+00 (-0.1546648E-02)
number of electron 674.0000008 magnetization 27.8801212
augmentation part 199.9826170 magnetization 21.9165848
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.225712 electrons x Angstroem
Tr[quadrupol] -14409.064661
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001490 eV
added-field ion interaction 26.218647 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49526E+00 rms(broyden)= 0.49526E+00
rms(prec ) = 0.53016E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8470
4.3379 2.8930 2.3258 1.3715 1.3715 0.6884 0.6884 0.7288 0.7288 0.5232
0.5232 0.5621 0.3601 0.3601 0.1288 0.3174 0.3174 0.2498 0.2411 0.2227
0.1830 0.1920 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.86938188
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400723.00388774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.65569100
PAW double counting = 61725.25070879 -60101.75891027
entropy T*S EENTRO = -0.02887527
eigenvalues EBANDS = -2407.10175561
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.85638865 eV
energy without entropy = -409.82751338 energy(sigma->0) = -409.84676356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16185
total energy-change (2. order) : 0.3509944E+00 (-0.2514685E-01)
number of electron 674.0000008 magnetization 31.3347690
augmentation part 199.9873848 magnetization 23.7075027
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.353652 electrons x Angstroem
Tr[quadrupol] -14408.581412
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003659 eV
added-field ion interaction 26.307786 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43913E+00 rms(broyden)= 0.43911E+00
rms(prec ) = 0.47845E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9795
5.3177 5.0734 2.3436 1.3817 1.3817 0.8272 0.8272 0.6837 0.6837 0.6453
0.6453 0.6021 0.3598 0.3598 0.3611 0.3611 0.1288 0.2911 0.2442 0.2335
0.2236 0.1831 0.1879 0.1617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.95635274
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400724.12408608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.04940175
PAW double counting = 61784.33122688 -60160.87571114
entropy T*S EENTRO = -0.02442983
eigenvalues EBANDS = -2406.07940709
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.50539421 eV
energy without entropy = -409.48096438 energy(sigma->0) = -409.49725093
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16737
total energy-change (2. order) :-0.2518501E+00 (-0.2537067E-01)
number of electron 674.0000008 magnetization 34.5138860
augmentation part 199.9579377 magnetization 25.1644398
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.492098 electrons x Angstroem
Tr[quadrupol] -14408.084161
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007084 eV
added-field ion interaction 26.328955 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71461E+00 rms(broyden)= 0.71459E+00
rms(prec ) = 0.90398E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0141
6.8889 5.0447 2.3800 1.3958 1.3958 0.8234 0.8234 0.6789 0.6789 0.6604
0.6604 0.5919 0.3599 0.3599 0.3800 0.3800 0.1288 0.2944 0.2393 0.2393
0.2221 0.1831 0.1962 0.1895 0.1582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.97409589
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400732.94479262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.41700269
PAW double counting = 61844.60868238 -60221.24211015
entropy T*S EENTRO = -0.01433767
eigenvalues EBANDS = -2397.81704338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.75724430 eV
energy without entropy = -409.74290663 energy(sigma->0) = -409.75246508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15753
total energy-change (2. order) : 0.8175804E+00 (-0.1579227E-01)
number of electron 674.0000008 magnetization 27.3715606
augmentation part 199.9321981 magnetization 16.8979221
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.614066 electrons x Angstroem
Tr[quadrupol] -14407.521058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011031 eV
added-field ion interaction 25.526083 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97635E+00 rms(broyden)= 0.97634E+00
rms(prec ) = 0.12903E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9271
5.4798 4.8942 2.3451 1.3897 1.3897 0.8285 0.8285 0.6816 0.6816 0.6539
0.6539 0.6021 0.3193 0.3598 0.3598 0.3777 0.3777 0.1288 0.2958 0.2416
0.2416 0.2217 0.2217 0.1831 0.1878 0.1599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.16727695
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400736.84062792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.86897887
PAW double counting = 61895.66011682 -60272.37932412
entropy T*S EENTRO = -0.00549632
eigenvalues EBANDS = -2393.67184679
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.93966395 eV
energy without entropy = -408.93416763 energy(sigma->0) = -408.93783184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17046
total energy-change (2. order) :-0.6162336E+00 (-0.8546920E-01)
number of electron 674.0000008 magnetization 20.2383264
augmentation part 199.9304234 magnetization 12.4878357
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.289588 electrons x Angstroem
Tr[quadrupol] -14409.149583
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002453 eV
added-field ion interaction 11.173857 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58365E+00 rms(broyden)= 0.58363E+00
rms(prec ) = 0.70202E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9368
6.9099 2.1760 2.1760 2.3038 1.4122 1.4122 0.8321 0.8321 0.6872 0.6872
0.7138 0.7138 0.5609 0.5609 0.3597 0.3597 0.3734 0.3734 0.1288 0.2948
0.2442 0.2347 0.2235 0.1831 0.1942 0.1868 0.1607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.82362907
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400749.85441187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.54331641
PAW double counting = 61773.68477651 -60150.15446066
entropy T*S EENTRO = -0.02010340
eigenvalues EBANDS = -2365.83990220
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.55589758 eV
energy without entropy = -409.53579418 energy(sigma->0) = -409.54919645
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17238
total energy-change (2. order) :-0.2293851E+01 (-0.8779409E-01)
number of electron 674.0000008 magnetization 8.9439074
augmentation part 199.8878048 magnetization 4.6484176
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.043797 electrons x Angstroem
Tr[quadrupol] -14412.003490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000056 eV
added-field ion interaction -1.167237 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61591E+00 rms(broyden)= 0.61588E+00
rms(prec ) = 0.66976E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0447
9.7684 2.4295 2.4295 2.2903 1.4493 1.4493 0.9894 0.9894 0.6919 0.6919
0.6711 0.6711 0.5208 0.5208 0.4920 0.3597 0.3597 0.3589 0.1288 0.3019
0.2737 0.2407 0.2323 0.2234 0.1831 0.1896 0.1857 0.1605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.48493225
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400782.57288489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.29078827
PAW double counting = 61659.16941556 -60035.48304683
entropy T*S EENTRO = -0.02342771
eigenvalues EBANDS = -2320.97678351
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.84974829 eV
energy without entropy = -411.82632058 energy(sigma->0) = -411.84193905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17550
total energy-change (2. order) :-0.1235575E+01 (-0.8727105E-01)
number of electron 674.0000008 magnetization 3.7624149
augmentation part 199.8842744 magnetization 2.3595015
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.479988 electrons x Angstroem
Tr[quadrupol] -14416.437376
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006740 eV
added-field ion interaction -29.977305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53768E+00 rms(broyden)= 0.53763E+00
rms(prec ) = 0.58923E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1310
13.3273 2.1992 2.1992 2.2123 1.5299 1.5299 0.9491 0.9491 0.6936 0.6936
0.6659 0.6659 0.6473 0.4964 0.4964 0.3598 0.3598 0.3500 0.3500 0.1288
0.2890 0.2890 0.2438 0.2319 0.2240 0.1890 0.1831 0.1847 0.1607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.66818055
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400835.97374148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.16287670
PAW double counting = 61492.21973226 -59868.15855854
entropy T*S EENTRO = 0.01070484
eigenvalues EBANDS = -2239.27577579
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.08532290 eV
energy without entropy = -413.09602774 energy(sigma->0) = -413.08889118
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15960
total energy-change (2. order) :-0.8470167E+00 (-0.1962223E-01)
number of electron 674.0000008 magnetization 4.0312526
augmentation part 199.3184567 magnetization 3.3857920
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.739562 electrons x Angstroem
Tr[quadrupol] -14418.514352
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016001 eV
added-field ion interaction -30.742828 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79585E+00 rms(broyden)= 0.79418E+00
rms(prec ) = 0.91689E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0921
13.2808 2.1988 2.1988 2.2216 1.5275 1.5275 0.9418 0.9418 0.6935 0.6935
0.6658 0.6658 0.6572 0.4925 0.4925 0.3598 0.3598 0.3487 0.3487 0.1288
0.2905 0.2905 0.2438 0.2321 0.2240 0.1890 0.1831 0.1847 0.1607 0.0189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.89339656
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400850.27833088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.39484423
PAW double counting = 61432.25377712 -59808.17096515
entropy T*S EENTRO = 0.02025024
eigenvalues EBANDS = -2224.30657028
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.93233959 eV
energy without entropy = -413.95258984 energy(sigma->0) = -413.93908967
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11125
total energy-change (2. order) : 0.4344516E+00 (-0.9434443E-03)
number of electron 674.0000008 magnetization 3.5098779
augmentation part 199.7473118 magnetization 2.6892774
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.668726 electrons x Angstroem
Tr[quadrupol] -14417.315653
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013083 eV
added-field ion interaction -45.755272 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52476E+00 rms(broyden)= 0.52418E+00
rms(prec ) = 0.56028E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0884
14.2008 2.1309 2.1309 2.1598 1.6010 1.6010 0.8954 0.8954 0.6951 0.6951
0.6658 0.6658 0.6807 0.4766 0.4766 0.3598 0.3598 0.3457 0.3081 0.3081
0.3008 0.1288 0.2465 0.2334 0.2240 0.1882 0.1830 0.1848 0.1610 0.1183
0.1183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.88387058
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400842.94796781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.69645597
PAW double counting = 61428.14439989 -59804.02499279
entropy T*S EENTRO = 0.00715115
eigenvalues EBANDS = -2216.51806359
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.49788804 eV
energy without entropy = -413.50503919 energy(sigma->0) = -413.50027176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12220
total energy-change (2. order) :-0.5147866E+00 (-0.2218243E-02)
number of electron 674.0000008 magnetization 3.9586170
augmentation part 199.3282882 magnetization 3.1845808
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.768131 electrons x Angstroem
Tr[quadrupol] -14418.446179
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017261 eV
added-field ion interaction -34.222197 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76168E+00 rms(broyden)= 0.76120E+00
rms(prec ) = 0.89707E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0561
14.2172 2.1291 2.1291 2.1573 1.6010 1.6010 0.8965 0.8965 0.6951 0.6951
0.6660 0.6660 0.6812 0.4781 0.4781 0.3598 0.3598 0.3460 0.3156 0.3156
0.2999 0.0308 0.1288 0.2465 0.2335 0.2240 0.1830 0.1878 0.1853 0.1615
0.0871 0.1445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.41276745
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400851.91831529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.34944512
PAW double counting = 61450.13950867 -59826.19428115
entropy T*S EENTRO = 0.01737755
eigenvalues EBANDS = -2219.08043558
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.01267467 eV
energy without entropy = -414.03005222 energy(sigma->0) = -414.01846719
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10879
total energy-change (2. order) : 0.1374871E+00 (-0.8464048E-03)
number of electron 674.0000008 magnetization 3.9453933
augmentation part 199.5348163 magnetization 2.6271163
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.705719 electrons x Angstroem
Tr[quadrupol] -14417.501364
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014570 eV
added-field ion interaction -48.286420 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63153E+00 rms(broyden)= 0.63118E+00
rms(prec ) = 0.70557E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0510
14.4143 2.0892 2.0892 2.1090 1.6325 1.6325 0.8398 0.8398 0.7004 0.7004
0.6923 0.6923 0.6106 0.5090 0.5090 0.4943 0.4943 0.3598 0.3598 0.1844
0.3656 0.3027 0.1288 0.2776 0.2408 0.2311 0.2237 0.1607 0.1952 0.1831
0.1875 0.1785 0.0540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.35123484
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400849.03328480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.40422020
PAW double counting = 61458.48290380 -59834.55843364
entropy T*S EENTRO = 0.01477286
eigenvalues EBANDS = -2207.79785940
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.87518759 eV
energy without entropy = -413.88996045 energy(sigma->0) = -413.88011187
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11071
total energy-change (2. order) :-0.1834535E+00 (-0.7839788E-03)
number of electron 674.0000008 magnetization 4.5255554
augmentation part 199.5026621 magnetization 3.3006775
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.687875 electrons x Angstroem
Tr[quadrupol] -14417.257936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013843 eV
added-field ion interaction -55.274882 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63793E+00 rms(broyden)= 0.63793E+00
rms(prec ) = 0.71811E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0649
14.7352 2.0756 2.0756 2.0591 1.7395 1.7395 0.9342 0.9342 0.7778 0.7778
0.6873 0.6873 0.6532 0.6532 0.5590 0.5590 0.5228 0.2890 0.3598 0.3598
0.3480 0.3480 0.2927 0.1288 0.2654 0.2428 0.2312 0.2241 0.1900 0.1831
0.1856 0.1607 0.1723 0.0548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.36350095
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400850.14051856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.17640366
PAW double counting = 61471.41954341 -59847.60792188
entropy T*S EENTRO = 0.01498656
eigenvalues EBANDS = -2199.54589379
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.05864109 eV
energy without entropy = -414.07362765 energy(sigma->0) = -414.06363661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14824
total energy-change (2. order) :-0.5118937E+00 (-0.5156794E-02)
number of electron 674.0000008 magnetization 4.1285991
augmentation part 199.4373945 magnetization 3.4495505
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.683079 electrons x Angstroem
Tr[quadrupol] -14417.168397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013650 eV
added-field ion interaction -56.927554 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57976E+00 rms(broyden)= 0.57940E+00
rms(prec ) = 0.67698E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1355
16.7070 2.1483 2.1483 2.0533 2.0533 1.7919 1.0716 1.0716 0.9666 0.9666
0.6907 0.6907 0.6472 0.6472 0.5566 0.5566 0.5782 0.2938 0.3598 0.3598
0.3795 0.3795 0.3119 0.1288 0.2899 0.2518 0.2408 0.2240 0.2301 0.1903
0.1831 0.1858 0.1607 0.1716 0.0547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.71102070
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400848.73761318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.50305233
PAW double counting = 61531.39723238 -59908.06712426
entropy T*S EENTRO = 0.00819202
eigenvalues EBANDS = -2198.64655337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.57053482 eV
energy without entropy = -414.57872684 energy(sigma->0) = -414.57326550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15546
total energy-change (2. order) :-0.9709651E+00 (-0.7943613E-02)
number of electron 674.0000008 magnetization 3.5285811
augmentation part 199.6515409 magnetization 3.7572812
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.713748 electrons x Angstroem
Tr[quadrupol] -14417.121166
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014904 eV
added-field ion interaction -59.483555 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45052E+00 rms(broyden)= 0.44903E+00
rms(prec ) = 0.51187E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1822
18.8318 2.0591 2.0591 2.2212 2.2212 1.5251 1.0883 1.0883 1.0981 1.0981
0.6921 0.6921 0.6732 0.6732 0.5295 0.5295 0.5619 0.5619 0.2893 0.3598
0.3598 0.3714 0.3714 0.3072 0.1288 0.2842 0.2417 0.2417 0.2311 0.2240
0.0547 0.1902 0.1831 0.1857 0.1607 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.15376715
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400834.91959894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.29010683
PAW double counting = 61597.93355670 -59975.41579474
entropy T*S EENTRO = 0.00933717
eigenvalues EBANDS = -2208.85413265
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.54149991 eV
energy without entropy = -415.55083708 energy(sigma->0) = -415.54461230
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14020
total energy-change (2. order) :-0.5205633E+00 (-0.3143077E-02)
number of electron 674.0000008 magnetization 3.1337353
augmentation part 199.9763117 magnetization 2.7407653
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.690354 electrons x Angstroem
Tr[quadrupol] -14417.043063
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013943 eV
added-field ion interaction -57.533869 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20710E+00 rms(broyden)= 0.20493E+00
rms(prec ) = 0.23226E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1991
19.9269 2.3206 2.3206 1.9948 1.9948 1.4336 1.2403 1.2403 1.0827 1.0827
0.6936 0.6936 0.6847 0.6847 0.5478 0.5478 0.5981 0.5981 0.2897 0.3598
0.3598 0.3888 0.3888 0.3242 0.1288 0.2909 0.2661 0.2482 0.2382 0.2242
0.2286 0.0547 0.1831 0.1902 0.1858 0.1607 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.10441398
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400821.91280625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.62652869
PAW double counting = 61616.79756007 -59994.62340418
entropy T*S EENTRO = 0.00575105
eigenvalues EBANDS = -2223.32136518
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.06206325 eV
energy without entropy = -416.06781430 energy(sigma->0) = -416.06398026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12820
total energy-change (2. order) :-0.4607113E+00 (-0.1545585E-02)
number of electron 674.0000008 magnetization 2.7838573
augmentation part 200.0352339 magnetization 2.4155330
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.659801 electrons x Angstroem
Tr[quadrupol] -14416.809364
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012736 eV
added-field ion interaction -53.019006 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18743E+00 rms(broyden)= 0.18723E+00
rms(prec ) = 0.21352E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2034
20.5612 2.4214 2.4214 1.9641 1.9641 1.4236 1.3594 1.3594 1.0708 1.0708
0.6937 0.6937 0.6867 0.6867 0.5786 0.5786 0.5796 0.5796 0.2898 0.5014
0.3598 0.3598 0.3630 0.3630 0.1288 0.3009 0.2834 0.0547 0.2488 0.2395
0.2291 0.2242 0.1607 0.1831 0.1857 0.1902 0.1998 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.62048365
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400806.75752215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.08421649
PAW double counting = 61625.35609982 -60003.36851590
entropy T*S EENTRO = 0.00465213
eigenvalues EBANDS = -2242.72344712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.52277453 eV
energy without entropy = -416.52742666 energy(sigma->0) = -416.52432524
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12145
total energy-change (2. order) :-0.1059974E+00 (-0.9458788E-03)
number of electron 674.0000008 magnetization 2.0963770
augmentation part 200.0640935 magnetization 1.7696599
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.634422 electrons x Angstroem
Tr[quadrupol] -14416.544682
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011775 eV
added-field ion interaction -49.086736 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15660E+00 rms(broyden)= 0.15658E+00
rms(prec ) = 0.17896E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2155
21.2371 2.5798 2.5798 1.9491 1.9491 1.4793 1.4319 1.4319 1.0594 1.0594
0.6918 0.6918 0.7232 0.7232 0.6385 0.6385 0.5703 0.5703 0.5709 0.2898
0.3598 0.3598 0.3708 0.3708 0.3197 0.2985 0.1288 0.2769 0.2405 0.2405
0.2313 0.2240 0.0547 0.1902 0.1831 0.1858 0.1607 0.1717 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.55371466
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400793.34073873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.90811320
PAW double counting = 61630.18560163 -60008.30199253
entropy T*S EENTRO = 0.00328715
eigenvalues EBANDS = -2259.89801583
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62877188 eV
energy without entropy = -416.63205904 energy(sigma->0) = -416.62986760
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12148
total energy-change (2. order) :-0.9447929E-01 (-0.1087978E-02)
number of electron 674.0000008 magnetization 1.6507021
augmentation part 200.0839977 magnetization 1.4419873
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.617849 electrons x Angstroem
Tr[quadrupol] -14416.152610
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011168 eV
added-field ion interaction -45.961068 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12221E+00 rms(broyden)= 0.12220E+00
rms(prec ) = 0.13278E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2184
21.6922 2.6430 2.6430 1.9483 1.9483 1.5124 1.4744 1.4744 1.0560 1.0560
0.8125 0.8125 0.6912 0.6912 0.6661 0.6661 0.5512 0.5512 0.5832 0.2898
0.3598 0.3598 0.4183 0.4183 0.3696 0.1288 0.3115 0.0547 0.2830 0.2751
0.2440 0.2389 0.2242 0.2293 0.1831 0.1902 0.1858 0.1607 0.1713 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.67998990
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400776.36409657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.72591157
PAW double counting = 61629.91606727 -60008.08825593
entropy T*S EENTRO = 0.00280771
eigenvalues EBANDS = -2279.85693368
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72325117 eV
energy without entropy = -416.72605887 energy(sigma->0) = -416.72418707
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11630
total energy-change (2. order) :-0.1712946E+00 (-0.8038478E-03)
number of electron 674.0000008 magnetization 0.7022445
augmentation part 200.0985774 magnetization 0.5635511
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.588704 electrons x Angstroem
Tr[quadrupol] -14415.825294
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010139 eV
added-field ion interaction -42.036488 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12434E+00 rms(broyden)= 0.12434E+00
rms(prec ) = 0.13873E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2301
22.1752 2.6416 2.6416 1.9490 1.9490 1.7972 1.5046 1.5046 1.0355 1.0355
0.9857 0.9857 0.6923 0.6923 0.6839 0.6839 0.6440 0.5580 0.5580 0.5624
0.2898 0.3598 0.3598 0.4106 0.3771 0.3347 0.1288 0.0547 0.3006 0.2848
0.2617 0.2398 0.2398 0.2241 0.2307 0.1902 0.1831 0.1858 0.1607 0.1713
0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.60559825
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400761.02542021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49021398
PAW double counting = 61632.85663232 -60011.07010620
entropy T*S EENTRO = 0.00215404
eigenvalues EBANDS = -2299.01487654
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89454580 eV
energy without entropy = -416.89669985 energy(sigma->0) = -416.89526382
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13209
total energy-change (2. order) :-0.9461214E-01 (-0.2433399E-02)
number of electron 674.0000008 magnetization 0.3291281
augmentation part 200.1341297 magnetization 0.3427535
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.522477 electrons x Angstroem
Tr[quadrupol] -14415.423665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007986 eV
added-field ion interaction -24.836556 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14585E+00 rms(broyden)= 0.14584E+00
rms(prec ) = 0.16520E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2312
22.3538 2.6701 2.6701 2.2635 1.9504 1.9504 1.5484 1.5484 1.0267 1.0267
0.9939 0.9939 0.6925 0.6925 0.6942 0.6942 0.6379 0.6379 0.5578 0.5578
0.2898 0.4564 0.3598 0.3598 0.3715 0.3715 0.1288 0.3236 0.3050 0.0547
0.2853 0.2508 0.2419 0.2401 0.2241 0.2302 0.1902 0.1831 0.1858 0.1607
0.1713 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.80768356
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400728.31822097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26013669
PAW double counting = 61635.22517417 -60013.52211081
entropy T*S EENTRO = 0.00230990
eigenvalues EBANDS = -2348.70538906
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98915795 eV
energy without entropy = -416.99146785 energy(sigma->0) = -416.98992791
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12687
total energy-change (2. order) :-0.5216682E-01 (-0.1690102E-02)
number of electron 674.0000008 magnetization 0.2905156
augmentation part 200.1571817 magnetization 0.3399022
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.437329 electrons x Angstroem
Tr[quadrupol] -14414.691161
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005595 eV
added-field ion interaction -15.569645 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19324E+00 rms(broyden)= 0.19324E+00
rms(prec ) = 0.23082E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2260
22.3005 2.9358 2.9358 2.2341 1.9480 1.9480 1.5950 1.5950 1.0295 1.0295
0.9984 0.9984 0.6925 0.6925 0.7188 0.7188 0.6282 0.6282 0.5597 0.5597
0.2898 0.5241 0.3598 0.3598 0.3962 0.3874 0.3697 0.1288 0.3104 0.0547
0.2850 0.2678 0.2530 0.2240 0.2393 0.2351 0.2319 0.1902 0.1831 0.1858
0.1607 0.1713 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.07698523
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400702.68212158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13004071
PAW double counting = 61641.90742861 -60020.27626777
entropy T*S EENTRO = 0.00200430
eigenvalues EBANDS = -2383.46065283
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04132476 eV
energy without entropy = -417.04332906 energy(sigma->0) = -417.04199286
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12152
total energy-change (2. order) : 0.6712636E-01 (-0.1417572E-02)
number of electron 674.0000008 magnetization 0.0941385
augmentation part 200.1694969 magnetization 0.1102771
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.362581 electrons x Angstroem
Tr[quadrupol] -14413.592815
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003846 eV
added-field ion interaction -13.990286 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21866E+00 rms(broyden)= 0.21866E+00
rms(prec ) = 0.25468E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2320
22.3445 3.1936 3.1936 1.9468 1.9468 2.0943 1.7031 1.7031 1.0474 1.0474
1.0618 1.0618 0.6925 0.6925 0.7631 0.7631 0.2898 0.6279 0.6279 0.5648
0.5648 0.5879 0.5879 0.3598 0.3598 0.3919 0.3699 0.3351 0.1288 0.0547
0.2954 0.2852 0.2852 0.2478 0.2241 0.2390 0.2390 0.2308 0.1831 0.1902
0.1858 0.1607 0.1713 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.65809320
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400680.44310672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13224497
PAW double counting = 61652.44851899 -60030.90139431
entropy T*S EENTRO = 0.00187142
eigenvalues EBANDS = -2407.13168453
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97419841 eV
energy without entropy = -416.97606983 energy(sigma->0) = -416.97482221
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12529
total energy-change (2. order) : 0.3374025E-01 (-0.2348070E-02)
number of electron 674.0000008 magnetization -0.5109917
augmentation part 200.1838957 magnetization -0.4992685
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.294532 electrons x Angstroem
Tr[quadrupol] -14412.540340
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002538 eV
added-field ion interaction -10.485846 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25823E+00 rms(broyden)= 0.25823E+00
rms(prec ) = 0.28556E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2114
22.6003 3.2533 1.7975 1.7975 2.0099 1.6465 1.6465 0.9804 0.9804 1.0078
0.2924 0.8575 0.6907 0.6907 0.6346 0.6346 0.5288 0.5288 0.5890 0.0565
0.4415 0.4036 0.4036 0.3613 0.3210 0.3210 0.3194 0.1401 0.1401 0.2893
0.2594 0.1649 0.1714 0.1924 0.1841 0.1854 0.2459 0.2273 0.2273 0.2327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.16384123
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400657.71916250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07811682
PAW double counting = 61661.40256038 -60039.94065535
entropy T*S EENTRO = 0.00149162
eigenvalues EBANDS = -2433.18790892
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94045816 eV
energy without entropy = -416.94194978 energy(sigma->0) = -416.94095536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10886
total energy-change (2. order) : 0.2948442E-01 (-0.7423139E-03)
number of electron 674.0000008 magnetization -0.5584166
augmentation part 200.1859273 magnetization -0.4255886
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.325853 electrons x Angstroem
Tr[quadrupol] -14412.719182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003106 eV
added-field ion interaction -9.656462 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27017E+00 rms(broyden)= 0.27017E+00
rms(prec ) = 0.28188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1868
22.5991 3.2513 1.8252 1.8252 1.9872 1.6427 1.6427 0.9822 0.9822 0.9781
0.8923 0.2461 0.7166 0.7166 0.5925 0.5925 0.5189 0.5189 0.5805 0.4723
0.4723 0.0531 0.0531 0.4214 0.3699 0.3246 0.3246 0.3188 0.1443 0.2867
0.1651 0.1712 0.1866 0.1871 0.1871 0.2410 0.2410 0.2448 0.2448 0.2257
0.2312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.99265677
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400658.62140327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05682514
PAW double counting = 61653.70424842 -60032.23718045
entropy T*S EENTRO = 0.00179480
eigenvalues EBANDS = -2433.06917371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91097374 eV
energy without entropy = -416.91276854 energy(sigma->0) = -416.91157201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10502
total energy-change (2. order) :-0.5799599E-01 (-0.1756389E-03)
number of electron 674.0000008 magnetization -0.5530616
augmentation part 200.1869383 magnetization -0.4135307
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.321891 electrons x Angstroem
Tr[quadrupol] -14412.564969
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003031 eV
added-field ion interaction -10.499474 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28247E+00 rms(broyden)= 0.28247E+00
rms(prec ) = 0.29288E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2053
22.7932 3.2859 1.8545 1.8545 2.1161 1.6098 1.6098 1.0608 0.9719 0.9719
1.0204 0.3368 0.8961 0.7470 0.7470 0.6651 0.6651 0.5972 0.5177 0.5177
0.5000 0.4525 0.3680 0.3680 0.0550 0.3717 0.3536 0.3261 0.3006 0.1527
0.1527 0.2842 0.2665 0.2450 0.2373 0.2253 0.2253 0.1649 0.1718 0.1950
0.1856 0.1826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.14971969
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400656.40019769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97920873
PAW double counting = 61654.03671671 -60032.57150545
entropy T*S EENTRO = 0.00182521
eigenvalues EBANDS = -2434.42599550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96896973 eV
energy without entropy = -416.97079495 energy(sigma->0) = -416.96957814
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11057
total energy-change (2. order) :-0.9456736E-01 (-0.7604100E-03)
number of electron 674.0000008 magnetization -0.4860974
augmentation part 200.1880454 magnetization -0.3393045
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.331829 electrons x Angstroem
Tr[quadrupol] -14412.736986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003221 eV
added-field ion interaction -10.823612 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25007E+00 rms(broyden)= 0.25007E+00
rms(prec ) = 0.26238E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2123
22.9396 3.3074 1.9205 1.8680 1.8680 2.0527 1.6005 1.6005 0.9716 0.9716
1.1361 0.3163 0.8955 0.7656 0.7656 0.7121 0.7121 0.5036 0.5036 0.5861
0.5265 0.0552 0.4555 0.3558 0.3558 0.3780 0.3780 0.3496 0.1514 0.1514
0.2968 0.2930 0.2930 0.1649 0.1714 0.1828 0.1856 0.1952 0.2622 0.2244
0.2244 0.2451 0.2376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.82539225
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400659.26531669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91506444
PAW double counting = 61654.21620643 -60032.75968361
entropy T*S EENTRO = 0.00180193
eigenvalues EBANDS = -2431.25826039
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06353709 eV
energy without entropy = -417.06533902 energy(sigma->0) = -417.06413773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12041
total energy-change (2. order) :-0.9948255E-01 (-0.1289649E-02)
number of electron 674.0000008 magnetization -0.3301334
augmentation part 200.1862763 magnetization -0.1792958
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.345358 electrons x Angstroem
Tr[quadrupol] -14412.885705
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003489 eV
added-field ion interaction -11.264927 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20682E+00 rms(broyden)= 0.20682E+00
rms(prec ) = 0.22002E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2174
22.9982 2.6354 3.3119 1.8796 1.8796 1.9305 1.6392 1.6392 0.9715 0.9715
1.1258 0.3002 0.8117 0.8117 0.9162 0.7524 0.7524 0.4950 0.4950 0.5833
0.5833 0.5606 0.4625 0.0566 0.3448 0.3448 0.3747 0.3703 0.1430 0.1430
0.3227 0.3068 0.2907 0.1650 0.1714 0.1938 0.1855 0.1836 0.2690 0.2587
0.2248 0.2248 0.2451 0.2372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.38380946
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400662.32539367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84219465
PAW double counting = 61656.13741867 -60034.69419283
entropy T*S EENTRO = 0.00185731
eigenvalues EBANDS = -2427.76997179
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.16301964 eV
energy without entropy = -417.16487695 energy(sigma->0) = -417.16363874
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12235
total energy-change (2. order) :-0.7970680E-01 (-0.1044728E-02)
number of electron 674.0000008 magnetization 0.0412668
augmentation part 200.1803937 magnetization 0.1793901
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.353812 electrons x Angstroem
Tr[quadrupol] -14412.942514
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003662 eV
added-field ion interaction -11.540653 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16779E+00 rms(broyden)= 0.16779E+00
rms(prec ) = 0.18309E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1673
19.4920 3.0220 2.7407 2.1331 1.7081 1.7081 1.3612 1.1504 1.1504 1.0077
1.0077 0.3373 0.7388 0.7388 0.6488 0.6488 0.5631 0.5631 0.4714 0.4714
0.5035 0.0488 0.4363 0.1366 0.1366 0.3730 0.3341 0.3082 0.3082 0.2904
0.1663 0.1729 0.1835 0.1883 0.2092 0.2248 0.2689 0.2412 0.2523 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.10791033
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400664.54827558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78551030
PAW double counting = 61658.93073624 -60037.49016714
entropy T*S EENTRO = 0.00184037
eigenvalues EBANDS = -2425.29153954
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24272644 eV
energy without entropy = -417.24456681 energy(sigma->0) = -417.24333990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13027
total energy-change (2. order) :-0.6875118E-01 (-0.1467726E-02)
number of electron 674.0000008 magnetization -0.1908381
augmentation part 200.1674322 magnetization -0.1140089
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.346655 electrons x Angstroem
Tr[quadrupol] -14412.868040
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003516 eV
added-field ion interaction -11.307218 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13672E+00 rms(broyden)= 0.13672E+00
rms(prec ) = 0.16653E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1826
19.5872 3.4753 2.7509 2.4615 1.7246 1.7246 1.4635 1.1775 1.1775 0.9988
0.9988 0.3383 0.7676 0.7676 0.7849 0.6241 0.6241 0.5354 0.5354 0.5442
0.5442 0.0482 0.4376 0.1372 0.1372 0.3793 0.3676 0.3179 0.3093 0.3093
0.2904 0.1663 0.1729 0.1835 0.1882 0.2092 0.2248 0.2681 0.2412 0.2457
0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.34149180
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400665.06086215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74786338
PAW double counting = 61664.52480981 -60043.07485275
entropy T*S EENTRO = 0.00164789
eigenvalues EBANDS = -2425.05283415
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31147762 eV
energy without entropy = -417.31312551 energy(sigma->0) = -417.31202692
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13537
total energy-change (2. order) :-0.8254184E-01 (-0.1752619E-02)
number of electron 674.0000008 magnetization -0.3225959
augmentation part 200.1729364 magnetization -0.2019230
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.338815 electrons x Angstroem
Tr[quadrupol] -14412.439712
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003358 eV
added-field ion interaction -9.029698 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87516E-01 rms(broyden)= 0.87515E-01
rms(prec ) = 0.10862E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2071
20.0689 3.5647 3.1125 2.5626 1.7280 1.7280 1.4941 1.4941 0.9986 0.9986
1.1182 1.1182 0.3307 0.8233 0.8233 0.6438 0.6438 0.5940 0.5940 0.5161
0.5161 0.0490 0.4377 0.1469 0.1469 0.4144 0.3755 0.3620 0.1720 0.1665
0.1816 0.1877 0.2091 0.2091 0.3028 0.2935 0.2935 0.2730 0.2730 0.2402
0.2454 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.61916894
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400655.34657022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64032882
PAW double counting = 61659.54574715 -60038.07979450
entropy T*S EENTRO = 0.00179074
eigenvalues EBANDS = -2437.03594895
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39401946 eV
energy without entropy = -417.39581021 energy(sigma->0) = -417.39461638
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12854
total energy-change (2. order) :-0.6399160E-01 (-0.3730483E-03)
number of electron 674.0000008 magnetization -0.4113877
augmentation part 200.1739955 magnetization -0.2795561
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.315815 electrons x Angstroem
Tr[quadrupol] -14411.771232
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002918 eV
added-field ion interaction -7.474469 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75343E-01 rms(broyden)= 0.75342E-01
rms(prec ) = 0.93645E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2313
20.8062 3.5728 3.6994 2.5496 1.7307 1.7307 1.7051 1.7051 1.1894 1.1894
0.9980 0.9980 0.3302 0.8025 0.8025 0.6489 0.6489 0.5894 0.5894 0.5292
0.5292 0.0491 0.4480 0.1530 0.1530 0.3944 0.3944 0.3715 0.3249 0.2974
0.2974 0.3013 0.2886 0.1666 0.1719 0.1814 0.1877 0.2089 0.2089 0.2701
0.2395 0.2450 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.17483891
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400642.44134586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55386315
PAW double counting = 61658.50322548 -60037.03312183
entropy T*S EENTRO = 0.00179882
eigenvalues EBANDS = -2451.47852828
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45801106 eV
energy without entropy = -417.45980988 energy(sigma->0) = -417.45861067
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12528
total energy-change (2. order) :-0.6799766E-01 (-0.2415332E-03)
number of electron 674.0000008 magnetization -0.5014373
augmentation part 200.1720681 magnetization -0.3699011
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.294060 electrons x Angstroem
Tr[quadrupol] -14411.013875
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002530 eV
added-field ion interaction -6.959584 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64896E-01 rms(broyden)= 0.64896E-01
rms(prec ) = 0.80296E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2453
21.2092 3.5653 4.1717 2.5113 1.7539 1.7539 1.8334 1.8334 1.2135 1.2135
1.0009 1.0009 0.3291 0.7770 0.7770 0.7061 0.6168 0.6168 0.6006 0.6006
0.5398 0.5024 0.5024 0.0497 0.4432 0.1410 0.1410 0.3828 0.3678 0.1663
0.1733 0.1826 0.1876 0.2096 0.2183 0.3236 0.3049 0.3049 0.2908 0.2786
0.2664 0.2390 0.2463 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.69011217
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400629.34031266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46644160
PAW double counting = 61659.18285196 -60037.71367985
entropy T*S EENTRO = 0.00168559
eigenvalues EBANDS = -2465.07436610
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52600873 eV
energy without entropy = -417.52769432 energy(sigma->0) = -417.52657059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11760
total energy-change (2. order) :-0.5039811E-01 (-0.1128128E-03)
number of electron 674.0000008 magnetization -0.5405866
augmentation part 200.1720091 magnetization -0.4005965
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.293608 electrons x Angstroem
Tr[quadrupol] -14410.624815
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002522 eV
added-field ion interaction -6.948888 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49724E-01 rms(broyden)= 0.49723E-01
rms(prec ) = 0.54145E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0848
13.8662 4.2439 3.3280 2.0833 1.4394 1.4394 1.7816 1.5895 1.5895 0.3529
0.9072 0.9072 0.7418 0.7418 0.7308 0.5734 0.5734 0.5716 0.4796 0.4796
0.4802 0.0499 0.1345 0.1345 0.3909 0.3619 0.3466 0.1661 0.1737 0.1858
0.1858 0.2122 0.3057 0.2967 0.2711 0.2711 0.2756 0.2467 0.2467 0.2376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.70081560
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400622.94102918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.40014614
PAW double counting = 61658.89525864 -60037.43058807
entropy T*S EENTRO = 0.00162345
eigenvalues EBANDS = -2471.46389198
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.57640684 eV
energy without entropy = -417.57803029 energy(sigma->0) = -417.57694799
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11261
total energy-change (2. order) :-0.3258910E-01 (-0.6731185E-04)
number of electron 674.0000008 magnetization -0.5346966
augmentation part 200.1724501 magnetization -0.3931505
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.298529 electrons x Angstroem
Tr[quadrupol] -14410.419448
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002607 eV
added-field ion interaction -7.065343 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43510E-01 rms(broyden)= 0.43509E-01
rms(prec ) = 0.45176E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0798
13.9094 4.3711 3.3175 1.5596 1.5596 1.9944 1.8942 1.5824 1.5824 0.9312
0.9312 0.3534 0.7596 0.7596 0.7390 0.6309 0.6309 0.5650 0.4801 0.4801
0.4907 0.0515 0.1424 0.1424 0.3912 0.3634 0.3470 0.1661 0.1743 0.1743
0.1814 0.1874 0.3093 0.3093 0.2971 0.2704 0.2704 0.2404 0.2404 0.2488
0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.58427563
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400620.14391542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35838922
PAW double counting = 61659.27445135 -60037.81652668
entropy T*S EENTRO = 0.00136326
eigenvalues EBANDS = -2474.12829186
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.60899593 eV
energy without entropy = -417.61035920 energy(sigma->0) = -417.60945035
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10559
total energy-change (2. order) :-0.2546160E-01 (-0.2235471E-04)
number of electron 674.0000008 magnetization -0.4137652
augmentation part 200.1714400 magnetization -0.2795279
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.298928 electrons x Angstroem
Tr[quadrupol] -14410.324661
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002614 eV
added-field ion interaction -7.074786 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43206E-01 rms(broyden)= 0.43205E-01
rms(prec ) = 0.45039E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0905
14.1334 4.7840 3.3148 2.0624 2.0624 1.5537 1.5537 1.5515 1.5515 0.3560
0.9184 0.9184 0.8052 0.8052 0.7366 0.7366 0.7322 0.5501 0.4890 0.4890
0.4918 0.0504 0.3828 0.3828 0.1389 0.1389 0.3841 0.3633 0.1661 0.1741
0.1839 0.1839 0.3205 0.2125 0.2971 0.2809 0.2809 0.2692 0.2692 0.2467
0.2424 0.2357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.57482567
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400618.85087168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33094644
PAW double counting = 61659.01366888 -60037.55083670
entropy T*S EENTRO = 0.00142010
eigenvalues EBANDS = -2475.41486881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63445753 eV
energy without entropy = -417.63587764 energy(sigma->0) = -417.63493090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10955
total energy-change (2. order) :-0.3399992E-01 (-0.2632718E-04)
number of electron 674.0000008 magnetization -0.2193205
augmentation part 200.1683876 magnetization -0.1153104
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.302336 electrons x Angstroem
Tr[quadrupol] -14409.542731
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002674 eV
added-field ion interaction -19.784269 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38009E-01 rms(broyden)= 0.38009E-01
rms(prec ) = 0.41025E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1185
14.1008 5.7001 3.3161 2.3261 2.3261 1.4859 1.4859 1.5327 1.5327 1.0692
1.0692 0.9523 0.9523 0.3514 0.7510 0.6721 0.6721 0.5589 0.5589 0.0490
0.5352 0.4549 0.4549 0.4878 0.1334 0.1334 0.3851 0.3652 0.3341 0.1659
0.1727 0.1849 0.1849 0.3033 0.3033 0.2957 0.2203 0.2803 0.2671 0.2342
0.2404 0.2460 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.86528231
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400618.13360802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.29906055
PAW double counting = 61660.33727987 -60038.87302730
entropy T*S EENTRO = 0.00121226
eigenvalues EBANDS = -2463.42591567
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66845745 eV
energy without entropy = -417.66966971 energy(sigma->0) = -417.66886154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11965
total energy-change (2. order) :-0.3843440E-01 (-0.5583114E-04)
number of electron 674.0000008 magnetization -0.1909893
augmentation part 200.1643854 magnetization -0.1346305
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.309677 electrons x Angstroem
Tr[quadrupol] -14409.192286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002806 eV
added-field ion interaction -23.960499 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32816E-01 rms(broyden)= 0.32816E-01
rms(prec ) = 0.39084E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1525
14.1193 6.7584 3.3169 2.5973 2.5973 1.4460 1.4460 1.5970 1.5970 1.3017
1.3017 0.9516 0.9516 0.3530 0.6334 0.6334 0.6942 0.6123 0.6123 0.5251
0.5251 0.5026 0.5026 0.0480 0.4467 0.1279 0.1279 0.3718 0.3615 0.1659
0.1844 0.1844 0.1729 0.3259 0.3058 0.2989 0.2927 0.2204 0.2688 0.2664
0.2352 0.2378 0.2460 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.68892078
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400617.41181327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26349512
PAW double counting = 61662.56735244 -60041.10854706
entropy T*S EENTRO = 0.00107104
eigenvalues EBANDS = -2459.96862947
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70689185 eV
energy without entropy = -417.70796289 energy(sigma->0) = -417.70724887
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11537
total energy-change (2. order) :-0.2185962E-01 (-0.3746138E-04)
number of electron 674.0000008 magnetization -0.0098136
augmentation part 200.1650831 magnetization 0.0335702
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.320302 electrons x Angstroem
Tr[quadrupol] -14409.168297
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003001 eV
added-field ion interaction -24.782546 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30879E-01 rms(broyden)= 0.30879E-01
rms(prec ) = 0.37369E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0547
7.9931 7.9931 3.0383 2.5672 2.5672 1.7475 0.9462 0.9462 1.2498 1.2498
0.3733 0.9851 0.9851 0.5888 0.5888 0.7366 0.6408 0.6408 0.6380 0.0454
0.5140 0.4577 0.4577 0.1370 0.1370 0.3953 0.3671 0.1663 0.1715 0.1843
0.3168 0.3022 0.2984 0.2776 0.2714 0.2593 0.2447 0.2331 0.2369 0.2369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.86667825
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400618.23688557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24020152
PAW double counting = 61661.39001296 -60039.93095174
entropy T*S EENTRO = 0.00106783
eigenvalues EBANDS = -2458.32013329
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72875147 eV
energy without entropy = -417.72981930 energy(sigma->0) = -417.72910741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11681
total energy-change (2. order) :-0.7889802E-02 (-0.5138820E-04)
number of electron 674.0000008 magnetization -0.0045669
augmentation part 200.1615311 magnetization -0.0015754
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.322031 electrons x Angstroem
Tr[quadrupol] -14409.275524
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003034 eV
added-field ion interaction -22.994707 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25416E-01 rms(broyden)= 0.25416E-01
rms(prec ) = 0.29584E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0695
8.4503 8.4503 3.0390 2.5600 2.5600 1.7128 1.4725 0.9373 0.9373 1.1865
1.1865 0.3733 0.9584 0.5815 0.5815 0.7037 0.7037 0.6466 0.6466 0.5131
0.5131 0.0469 0.5015 0.1377 0.1377 0.3928 0.3749 0.3460 0.1662 0.1715
0.1842 0.3147 0.3020 0.2949 0.2784 0.2716 0.2609 0.2447 0.2331 0.2370
0.2370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.65448423
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400619.61641551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24043474
PAW double counting = 61663.28665066 -60041.82680181
entropy T*S EENTRO = 0.00111378
eigenvalues EBANDS = -2458.73736594
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73664127 eV
energy without entropy = -417.73775505 energy(sigma->0) = -417.73701253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9951
total energy-change (2. order) :-0.4108873E-02 (-0.1490355E-04)
number of electron 674.0000008 magnetization 0.0122912
augmentation part 200.1622353 magnetization 0.0120458
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.323992 electrons x Angstroem
Tr[quadrupol] -14409.350784
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003071 eV
added-field ion interaction -21.201360 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24346E-01 rms(broyden)= 0.24346E-01
rms(prec ) = 0.28906E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0849
8.7675 8.7675 3.0438 2.7587 2.4449 1.7517 1.7517 1.2850 1.2850 0.9421
0.9421 0.3730 0.8014 0.8014 0.5741 0.5741 0.7451 0.6591 0.6591 0.5199
0.5199 0.5524 0.0466 0.4711 0.1382 0.1382 0.3942 0.3721 0.1660 0.1718
0.1846 0.3191 0.3037 0.3037 0.2894 0.2707 0.2655 0.2627 0.2332 0.2363
0.2363 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.44779406
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400619.40715143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.23777951
PAW double counting = 61662.85361004 -60041.39110682
entropy T*S EENTRO = 0.00109556
eigenvalues EBANDS = -2460.74402962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74075015 eV
energy without entropy = -417.74184571 energy(sigma->0) = -417.74111533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9231
total energy-change (2. order) :-0.1518060E-02 (-0.1122042E-04)
number of electron 674.0000008 magnetization -0.0044651
augmentation part 200.1630010 magnetization -0.0081319
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.327377 electrons x Angstroem
Tr[quadrupol] -14409.426589
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003135 eV
added-field ion interaction -20.446090 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23188E-01 rms(broyden)= 0.23188E-01
rms(prec ) = 0.28431E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0927
9.0920 9.0920 3.0517 2.6522 2.6522 1.6613 1.6613 1.5809 0.9448 0.9448
1.0736 1.0736 0.3719 0.5722 0.5722 0.8084 0.6864 0.6864 0.6708 0.6708
0.5536 0.5271 0.0432 0.4345 0.4345 0.1380 0.1380 0.3953 0.3621 0.1658
0.1720 0.1848 0.3163 0.3085 0.2938 0.2756 0.2672 0.2672 0.2289 0.2358
0.2358 0.2480 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.20300019
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400620.04336170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24020864
PAW double counting = 61662.38445382 -60040.91881198
entropy T*S EENTRO = 0.00106577
eigenvalues EBANDS = -2460.87008150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74226821 eV
energy without entropy = -417.74333397 energy(sigma->0) = -417.74262346
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8810
total energy-change (2. order) :-0.1287354E-02 (-0.8754306E-05)
number of electron 674.0000008 magnetization 0.0164799
augmentation part 200.1641318 magnetization 0.0151772
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.327646 electrons x Angstroem
Tr[quadrupol] -14409.476920
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003141 eV
added-field ion interaction -19.485304 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22419E-01 rms(broyden)= 0.22419E-01
rms(prec ) = 0.27653E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1161
9.5230 9.5230 3.0601 2.8047 2.8047 1.7721 1.7721 1.5824 0.9438 0.9438
1.1883 1.1883 0.3717 0.5725 0.5725 0.7809 0.7809 0.7320 0.6780 0.6780
0.6567 0.5407 0.0428 0.4153 0.4153 0.1369 0.1369 0.3947 0.3673 0.1659
0.1715 0.1850 0.2143 0.3186 0.3081 0.2974 0.3038 0.2730 0.2669 0.2617
0.2511 0.2336 0.2395 0.2395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.16378113
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400619.90947654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.23969431
PAW double counting = 61661.95094804 -60040.48226761
entropy T*S EENTRO = 0.00109186
eigenvalues EBANDS = -2461.96858531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74355556 eV
energy without entropy = -417.74464742 energy(sigma->0) = -417.74391951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8174
total energy-change (2. order) :-0.5008583E-03 (-0.5549605E-05)
number of electron 674.0000008 magnetization -0.0024501
augmentation part 200.1644889 magnetization -0.0080623
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.327168 electrons x Angstroem
Tr[quadrupol] -14409.537809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003131 eV
added-field ion interaction -18.480749 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21546E-01 rms(broyden)= 0.21546E-01
rms(prec ) = 0.26150E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9671
7.5585 5.2733 2.1869 2.8164 2.1209 1.7281 1.7281 0.4163 1.1864 1.1864
0.8479 0.8479 0.8456 0.8281 0.7123 0.7123 0.7522 0.6452 0.6452 0.0566
0.0566 0.5137 0.5137 0.4014 0.3603 0.1652 0.1740 0.1960 0.1960 0.3359
0.3111 0.2965 0.2965 0.2766 0.2697 0.2346 0.2590 0.2401 0.2476 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.16834503
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400620.08263797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24158367
PAW double counting = 61662.27521271 -60040.80545383
entropy T*S EENTRO = 0.00109598
eigenvalues EBANDS = -2462.80346058
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74405642 eV
energy without entropy = -417.74515240 energy(sigma->0) = -417.74442175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7546
total energy-change (2. order) :-0.4733478E-04 (-0.4618540E-05)
number of electron 674.0000008 magnetization 0.0135060
augmentation part 200.1656766 magnetization 0.0134957
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.326987 electrons x Angstroem
Tr[quadrupol] -14409.559911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003128 eV
added-field ion interaction -18.470539 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21035E-01 rms(broyden)= 0.21035E-01
rms(prec ) = 0.25790E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9805
8.0075 5.3215 2.2092 2.6604 2.6604 1.7263 1.7263 1.1911 1.1911 0.4143
0.8055 0.8055 0.9021 0.9021 0.8272 0.6964 0.6964 0.6865 0.6865 0.5397
0.5397 0.0531 0.0531 0.4370 0.3991 0.3516 0.1652 0.1740 0.1934 0.1934
0.3363 0.3139 0.3025 0.2855 0.2229 0.2399 0.2481 0.2481 0.2477 0.2699
0.2692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.17855846
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400620.18271280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24224522
PAW double counting = 61662.31049656 -60040.84157324
entropy T*S EENTRO = 0.00109037
eigenvalues EBANDS = -2462.71346689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74410375 eV
energy without entropy = -417.74519412 energy(sigma->0) = -417.74446721
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8079
total energy-change (2. order) :-0.5590498E-03 (-0.5414739E-05)
number of electron 674.0000008 magnetization 0.0089657
augmentation part 200.1663077 magnetization 0.0057078
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.324516 electrons x Angstroem
Tr[quadrupol] -14409.536952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003081 eV
added-field ion interaction -18.330948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20211E-01 rms(broyden)= 0.20210E-01
rms(prec ) = 0.24790E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9938
8.1580 5.3536 2.1953 2.8902 2.8902 1.7289 1.7289 1.3043 1.3043 0.4165
0.8125 0.8125 0.9993 0.9993 0.8357 0.7173 0.7173 0.7066 0.6780 0.6003
0.5406 0.0553 0.0553 0.4634 0.4018 0.3873 0.3428 0.1650 0.1740 0.1836
0.1966 0.2044 0.3164 0.3000 0.3101 0.2810 0.2697 0.2645 0.2401 0.2461
0.2461 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.31819663
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400619.61571167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24362126
PAW double counting = 61662.89861511 -60041.42982355
entropy T*S EENTRO = 0.00109347
eigenvalues EBANDS = -2463.42191261
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74466280 eV
energy without entropy = -417.74575628 energy(sigma->0) = -417.74502729
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7218
total energy-change (2. order) :-0.3581081E-06 (-0.2753894E-05)
number of electron 674.0000008 magnetization 0.0089657
augmentation part 200.1663077 magnetization 0.0057078
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.322548 electrons x Angstroem
Tr[quadrupol] -14409.536860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003044 eV
added-field ion interaction -18.219779 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.42940307
Ewald energy TEWEN = 350652.31062525
-Hartree energ DENC = -400619.31904956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24498030
PAW double counting = 61662.96412216 -60041.49502098
entropy T*S EENTRO = 0.00110322
eigenvalues EBANDS = -2463.83145993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74466316 eV
energy without entropy = -417.74576638 energy(sigma->0) = -417.74503090
--------------------------------------------------------------------------------------------------------
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 -73.7232 2 -73.7195 3 -73.7290 4 -73.7134 5 -73.7250
6 -73.7010 7 -73.7198 8 -73.7204 9 -73.7065 10 -73.7176
11 -73.7179 12 -73.7216 13 -73.7057 14 -73.7143 15 -73.7180
16 -73.7046 17 -74.2387 18 -74.2334 19 -74.2426 20 -74.2309
21 -74.2335 22 -74.2344 23 -74.2309 24 -74.2148 25 -74.2398
26 -74.2449 27 -74.2285 28 -74.2191 29 -74.2494 30 -74.2425
31 -74.2111 32 -74.2465 33 -74.2446 34 -74.2157 35 -74.2585
36 -74.2352 37 -74.2228 38 -74.2341 39 -74.2323 40 -74.2296
41 -74.2327 42 -74.2474 43 -74.2418 44 -74.2288 45 -74.2268
46 -74.2357 47 -74.2365 48 -74.2255 49 -73.8609 50 -73.6922
51 -73.9094 52 -73.7048 53 -73.7224 54 -73.7376 55 -73.7249
56 -73.7459 57 -73.7041 58 -73.7189 59 -73.7318 60 -73.7297
61 -73.7539 62 -73.7092 63 -73.7539 64 -73.7472 65 -41.0801
66 -40.8113 67 -39.8349 68 -40.3154 69 -77.6689 70 -76.7800
71 -76.9011 72 -76.9420 73 -95.2236
E-fermi : -0.0699 XC(G=0): -5.1612 alpha+bet : -5.4108
Fermi energy: -0.0699241882
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6457 1.00000
2 -22.1519 1.00000
3 -21.2698 1.00000
4 -21.1997 1.00000
5 -10.8931 1.00000
6 -9.8793 1.00000
7 -9.6646 1.00000
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27 -6.7506 1.00000
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280 -1.3094 1.00000
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288 -1.1441 1.00000
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295 -1.0230 1.00000
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300 -0.7955 1.00000
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305 -0.5984 1.00000
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316 -0.2938 1.00000
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318 -0.2392 1.00001
319 -0.2062 1.00040
320 -0.2036 1.00052
321 -0.1986 1.00083
322 -0.0977 0.89936
323 -0.0918 0.83345
324 -0.0474 0.15843
325 -0.0443 0.12308
326 -0.0349 0.04025
327 -0.0304 0.01246
328 -0.0297 0.00864
329 -0.0256 -0.00897
330 -0.0244 -0.01315
331 -0.0216 -0.02135
332 -0.0200 -0.02501
333 -0.0190 -0.02696
334 -0.0118 -0.03483
335 0.0013 -0.03088
336 0.0340 -0.00615
337 0.0356 -0.00551
338 0.0376 -0.00479
339 0.1634 -0.00000
340 0.1814 -0.00000
341 0.1866 -0.00000
342 0.1924 -0.00000
343 0.2113 -0.00000
344 0.2141 -0.00000
345 0.2143 -0.00000
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347 0.2281 -0.00000
348 0.2297 -0.00000
349 0.2313 -0.00000
350 0.2360 -0.00000
351 0.2390 -0.00000
352 0.2608 -0.00000
353 0.3385 -0.00000
354 0.5013 -0.00000
355 0.5082 -0.00000
356 0.5153 -0.00000
357 0.5435 -0.00000
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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) -37.64400
E6 (eV) : -19.8978
E8 (eV) : -17.7462
% 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 386353.07229385537.24662************ -289.96459 131.54624 170.85616
Hartree396523.21733395870.89774************ -150.57527 107.24254 177.85256
E(xc) -2990.11763 -2990.77648 -3010.10858 -0.54411 0.09409 -0.12795
Local ************************800891.28332 416.86617 -232.85883 -349.04109
n-local 306.99924 307.14901 241.85441 -0.70231 -0.50091 -0.56313
augment 3335.27082 3336.10496 3451.54305 1.01241 -0.80152 -0.08210
Kinetic 9845.29171 9852.16891 10182.60502 23.93318 -5.22721 1.29170
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.61661 -39.54837 -26.59948 0.00940 -0.01108 -0.03673
-------------------------------------------------------------------------------------
Total -67.82291 -67.18606 -3.24705 0.03489 -0.51669 0.14942
in kB -35.13613 -34.80621 -1.68215 0.01808 -0.26767 0.07741
external pressure = -23.87 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
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.969E+00 0.562E+00 0.286E+04 0.984E+00 -.538E+00 -.286E+04 0.372E-02 -.177E-01 -.100E+01 -.184E-01 -.667E-02 0.856E-01
-.188E+00 -.997E+00 0.287E+04 0.194E+00 0.101E+01 -.287E+04 0.707E-02 -.606E-02 -.101E+01 -.132E-01 -.656E-02 0.881E-01
-.243E+00 -.191E-01 0.287E+04 0.250E+00 0.387E-01 -.286E+04 0.634E-03 -.187E-01 -.103E+01 -.495E-02 -.426E-03 0.902E-01
-.209E+00 -.109E+01 0.287E+04 0.203E+00 0.111E+01 -.287E+04 0.750E-02 -.920E-02 -.107E+01 0.180E-03 -.849E-02 0.917E-01
-.474E+00 -.425E-02 0.286E+04 0.479E+00 -.225E-01 -.286E+04 -.149E-03 0.358E-01 -.103E+01 -.646E-02 -.752E-02 0.882E-01
-.197E+01 -.888E+00 0.286E+04 0.190E+01 0.856E+00 -.286E+04 0.750E-01 0.347E-01 -.106E+01 -.321E-02 -.288E-03 0.911E-01
-.107E+01 0.125E+00 0.287E+04 0.108E+01 -.144E+00 -.287E+04 -.173E-02 0.200E-01 -.106E+01 -.688E-02 0.413E-03 0.909E-01
-.327E-01 -.347E+00 0.286E+04 0.186E-01 0.374E+00 -.286E+04 0.209E-01 -.232E-01 -.103E+01 -.386E-02 -.342E-02 0.909E-01
0.894E-01 0.526E+00 0.287E+04 -.107E+00 -.486E+00 -.287E+04 0.834E-03 -.392E-01 -.107E+01 0.138E-01 0.211E-02 0.901E-01
0.383E+00 0.132E+01 0.286E+04 -.396E+00 -.126E+01 -.286E+04 -.795E-03 -.523E-01 -.104E+01 0.119E-01 -.351E-02 0.879E-01
0.174E+00 0.940E-01 0.287E+04 -.172E+00 -.931E-01 -.287E+04 -.269E-02 -.817E-02 -.106E+01 -.910E-03 0.690E-02 0.856E-01
0.768E+00 0.412E+00 0.287E+04 -.794E+00 -.383E+00 -.286E+04 0.118E-01 -.307E-01 -.107E+01 0.114E-01 0.258E-02 0.931E-01
0.654E+00 -.814E-01 0.287E+04 -.614E+00 0.395E-01 -.286E+04 -.447E-01 0.295E-01 -.106E+01 0.600E-02 0.109E-01 0.908E-01
0.648E+00 0.389E+00 0.287E+04 -.651E+00 -.412E+00 -.287E+04 -.285E-02 0.147E-01 -.104E+01 0.551E-02 0.567E-02 0.945E-01
0.120E+01 -.104E+00 0.286E+04 -.117E+01 0.754E-01 -.286E+04 -.366E-01 0.213E-01 -.103E+01 0.108E-02 0.783E-02 0.899E-01
0.890E+00 0.442E+00 0.287E+04 -.915E+00 -.443E+00 -.286E+04 0.154E-01 -.958E-03 -.964E+00 0.783E-02 0.305E-03 0.909E-01
0.661E+00 -.134E+01 0.106E+04 -.670E+00 0.132E+01 -.106E+04 0.637E-02 0.221E-01 -.375E+00 0.289E-02 -.203E-02 -.230E+00
-.167E+01 0.150E+00 0.106E+04 0.170E+01 -.139E+00 -.106E+04 -.255E-01 -.297E-02 -.357E+00 -.823E-02 -.817E-02 -.242E+00
-.242E+01 -.229E+01 0.105E+04 0.244E+01 0.230E+01 -.105E+04 0.566E-03 -.824E-02 -.402E+00 -.147E-01 -.263E-02 -.246E+00
0.456E+01 0.203E+00 0.105E+04 -.456E+01 -.220E+00 -.105E+04 0.308E-03 0.220E-01 -.362E+00 0.102E-01 -.508E-02 -.231E+00
-.107E+00 0.204E+01 0.106E+04 0.852E-01 -.203E+01 -.106E+04 0.266E-01 -.208E-01 -.363E+00 -.581E-02 0.967E-02 -.233E+00
0.402E+01 0.461E+01 0.105E+04 -.399E+01 -.457E+01 -.105E+04 -.286E-01 -.401E-01 -.417E+00 0.380E-02 0.376E-02 -.234E+00
0.437E+00 -.762E+00 0.106E+04 -.410E+00 0.815E+00 -.106E+04 -.162E-01 -.515E-01 -.333E+00 -.525E-02 -.225E-02 -.240E+00
0.957E+00 0.144E+01 0.105E+04 -.834E+00 -.138E+01 -.105E+04 -.116E+00 -.588E-01 -.458E+00 -.140E-02 -.394E-02 -.239E+00
-.413E+01 -.285E+00 0.107E+04 0.414E+01 0.310E+00 -.107E+04 0.582E-02 -.271E-01 -.369E+00 -.500E-02 0.139E-03 -.247E+00
-.779E+00 -.528E+01 0.106E+04 0.794E+00 0.524E+01 -.106E+04 -.129E-01 0.510E-01 -.440E+00 -.217E-02 -.361E-02 -.248E+00
0.135E+01 -.751E+00 0.107E+04 -.139E+01 0.730E+00 -.106E+04 0.295E-01 0.181E-01 -.316E+00 0.309E-02 0.240E-02 -.235E+00
0.240E+01 -.363E+01 0.106E+04 -.244E+01 0.358E+01 -.106E+04 0.222E-01 0.553E-01 -.365E+00 0.140E-01 -.286E-02 -.233E+00
-.364E+01 0.268E+01 0.106E+04 0.362E+01 -.265E+01 -.106E+04 0.350E-01 -.323E-01 -.461E+00 -.270E-02 0.303E-02 -.245E+00
-.112E+00 0.116E+01 0.106E+04 0.873E-01 -.115E+01 -.106E+04 0.211E-01 -.154E-01 -.390E+00 0.749E-02 0.744E-02 -.234E+00
-.112E+01 0.491E+01 0.106E+04 0.104E+01 -.491E+01 -.106E+04 0.780E-01 -.102E-01 -.356E+00 0.360E-03 0.735E-02 -.235E+00
-.329E+00 -.222E+01 0.106E+04 0.348E+00 0.224E+01 -.106E+04 -.215E-01 -.136E-01 -.369E+00 0.354E-02 -.319E-02 -.243E+00
0.714E+01 0.162E+02 -.754E+03 -.726E+01 -.161E+02 0.754E+03 0.126E+00 -.695E-01 0.109E+00 -.101E-01 -.131E-02 -.466E+00
0.138E+02 -.946E+01 -.757E+03 -.138E+02 0.941E+01 0.758E+03 -.476E-02 0.616E-01 0.256E+00 -.283E-02 -.364E-02 -.456E+00
0.159E+02 0.103E+02 -.796E+03 -.157E+02 -.102E+02 0.796E+03 -.279E+00 -.142E+00 -.258E-01 0.840E-02 0.204E-02 -.448E+00
0.553E+01 -.454E+01 -.773E+03 -.555E+01 0.453E+01 0.773E+03 0.198E-01 0.180E-01 0.389E+00 0.114E-01 -.601E-03 -.442E+00
-.554E+00 0.152E+02 -.772E+03 0.600E+00 -.151E+02 0.772E+03 -.468E-01 -.124E-01 0.427E+00 -.360E-02 0.127E-02 -.452E+00
-.148E+01 -.199E+01 -.782E+03 0.149E+01 0.200E+01 0.782E+03 -.184E-01 -.114E-01 0.429E+00 0.334E-02 0.575E-02 -.441E+00
0.436E+01 0.102E+02 -.777E+03 -.438E+01 -.102E+02 0.778E+03 0.162E-01 0.358E-01 0.391E+00 0.124E-02 0.701E-02 -.447E+00
0.637E+01 -.613E+01 -.771E+03 -.633E+01 0.615E+01 0.771E+03 -.340E-01 -.198E-01 0.470E+00 0.453E-02 -.320E-02 -.441E+00
-.136E+02 -.808E+01 -.768E+03 0.136E+02 0.805E+01 0.768E+03 0.261E-01 0.178E-01 0.376E+00 0.328E-02 0.324E-02 -.471E+00
-.150E+02 0.121E+02 -.744E+03 0.150E+02 -.122E+02 0.744E+03 0.823E-02 0.712E-01 0.407E+00 -.732E-02 -.765E-02 -.480E+00
-.608E+01 -.136E+02 -.734E+03 0.612E+01 0.136E+02 0.734E+03 -.263E-01 -.289E-01 0.288E+00 -.119E-01 -.122E-02 -.481E+00
-.623E+01 0.485E+01 -.772E+03 0.625E+01 -.490E+01 0.773E+03 -.148E-01 0.575E-01 0.485E+00 0.892E-02 -.519E-02 -.460E+00
-.670E+01 -.118E+02 -.774E+03 0.669E+01 0.118E+02 0.774E+03 0.204E-01 0.114E-01 0.430E+00 -.594E-03 0.745E-02 -.462E+00
0.198E+00 -.227E+00 -.780E+03 -.231E+00 0.252E+00 0.780E+03 0.399E-01 -.161E-01 0.436E+00 0.296E-02 0.280E-02 -.451E+00
0.158E+01 -.166E+02 -.759E+03 -.163E+01 0.166E+02 0.759E+03 0.576E-01 -.417E-01 0.512E+00 -.713E-02 -.197E-02 -.460E+00
-.410E+01 0.469E+01 -.781E+03 0.410E+01 -.468E+01 0.781E+03 -.158E-02 -.239E-04 0.363E+00 -.590E-03 -.507E-02 -.454E+00
-.235E+02 0.351E+02 -.238E+04 0.237E+02 -.354E+02 0.238E+04 -.250E+00 0.360E+00 0.233E+01 -.319E-01 -.239E-01 -.653E+00
0.155E+02 0.764E+02 -.258E+04 -.154E+02 -.767E+02 0.258E+04 -.677E-01 0.333E+00 0.962E+00 -.286E-01 -.346E-01 -.547E+00
0.724E+02 0.471E+02 -.247E+04 -.728E+02 -.475E+02 0.247E+04 0.391E+00 0.355E+00 0.242E+01 -.507E-01 -.991E-02 -.557E+00
-.282E+02 0.618E+02 -.259E+04 0.282E+02 -.619E+02 0.259E+04 -.506E-01 0.104E+00 0.598E+00 0.776E-02 -.572E-01 -.563E+00
0.148E+02 -.885E+02 -.250E+04 -.146E+02 0.891E+02 0.250E+04 -.157E+00 -.558E+00 0.836E+00 -.471E-01 0.330E-01 -.578E+00
0.666E+01 -.237E+02 -.262E+04 -.668E+01 0.237E+02 0.262E+04 0.287E-01 -.169E-01 0.852E+00 -.105E-01 -.134E-02 -.508E+00
0.488E+02 -.458E+02 -.257E+04 -.490E+02 0.461E+02 0.257E+04 0.159E+00 -.230E+00 0.780E+00 -.131E-01 0.698E-02 -.510E+00
0.444E+01 0.970E+01 -.263E+04 -.444E+01 -.972E+01 0.263E+04 -.290E-02 0.433E-01 0.932E+00 0.342E-03 -.150E-01 -.503E+00
0.260E+02 0.337E+02 -.262E+04 -.261E+02 -.339E+02 0.262E+04 0.102E+00 0.261E+00 0.109E+01 -.399E-02 0.889E-03 -.501E+00
0.258E+02 0.112E+02 -.261E+04 -.261E+02 -.112E+02 0.261E+04 0.258E+00 0.378E-01 0.108E+01 0.274E-01 -.334E-02 -.512E+00
-.140E+02 0.181E+02 -.263E+04 0.140E+02 -.181E+02 0.263E+04 0.231E-01 0.102E-01 0.925E+00 0.255E-01 -.189E-01 -.513E+00
-.657E+02 0.155E+02 -.256E+04 0.658E+02 -.155E+02 0.256E+04 -.155E+00 -.260E-01 0.640E+00 0.550E-01 -.132E-01 -.595E+00
-.823E+01 -.681E+01 -.263E+04 0.821E+01 0.676E+01 0.263E+04 0.136E-01 0.478E-01 0.944E+00 0.123E-01 0.186E-01 -.506E+00
-.480E+02 -.700E+02 -.255E+04 0.480E+02 0.700E+02 0.255E+04 -.108E+00 0.330E-02 0.222E+00 0.242E-01 0.563E-01 -.595E+00
-.297E+01 -.410E+02 -.262E+04 0.302E+01 0.409E+02 0.262E+04 -.441E-01 0.575E-01 0.904E+00 -.194E-02 0.352E-01 -.518E+00
-.190E+02 -.251E+02 -.262E+04 0.189E+02 0.250E+02 0.262E+04 0.793E-01 0.279E-01 0.939E+00 0.388E-01 0.266E-01 -.521E+00
-.576E+02 0.821E+02 -.290E+03 0.625E+02 -.885E+02 0.290E+03 -.492E+01 0.650E+01 0.105E+00 0.107E-01 -.327E-01 -.110E+00
-.533E+02 -.752E+02 -.277E+03 0.574E+02 0.813E+02 0.276E+03 -.416E+01 -.637E+01 0.179E+01 0.942E-02 0.257E-01 -.103E+00
-.396E+02 0.886E+01 -.311E+03 0.471E+02 -.963E+01 0.312E+03 -.756E+01 0.676E+00 -.928E+00 -.392E-01 -.188E-02 -.798E-01
0.360E+02 -.888E+02 -.317E+03 -.379E+02 0.967E+02 0.317E+03 0.179E+01 -.796E+01 -.688E+00 -.234E-01 0.553E-02 -.554E-01
-.211E+01 0.314E+02 -.174E+04 -.361E+02 -.309E+02 0.175E+04 0.386E+02 -.634E+00 -.761E+01 -.700E-01 -.128E-01 -.747E+00
0.160E+03 0.450E+02 -.187E+04 -.187E+03 -.788E+02 0.187E+04 0.272E+02 0.337E+02 -.614E+00 -.159E+00 -.684E-02 -.362E+00
-.310E+03 0.348E+02 -.147E+04 0.357E+03 -.361E+02 0.146E+04 -.480E+02 0.148E+01 0.101E+02 0.633E+00 -.715E-03 -.249E+00
0.153E+03 -.245E+03 -.148E+04 -.180E+03 0.286E+03 0.148E+04 0.275E+02 -.416E+02 -.831E+00 -.346E+00 0.554E+00 -.866E-01
0.737E+02 0.203E+03 -.154E+04 -.777E+02 -.210E+03 0.154E+04 0.429E+01 0.731E+01 -.284E+01 -.480E-01 -.830E-01 -.682E-01
-----------------------------------------------------------------------------------------------
-.349E+02 0.588E+01 0.223E+02 -.995E-13 0.114E-12 0.728E-11 0.349E+02 -.634E+01 -.207E+01 -.298E-01 0.447E+00 -.202E+02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.05030 6.38719 29.05063 -0.000150 -0.000353 -0.008474
9.66567 8.78522 29.04790 0.000414 0.000771 -0.009529
8.28121 6.38764 29.05220 0.002176 0.000634 -0.010811
6.89410 8.78716 29.04543 0.001090 0.002207 -0.011962
12.43800 3.98463 0.00277 -0.001088 0.001675 -0.000332
11.05139 1.58608 29.04930 0.000181 0.002458 -0.005506
9.66636 3.98508 29.04724 0.001384 0.000624 -0.009118
2.73661 1.58718 0.00260 0.002879 0.000326 0.005757
15.20881 8.78816 29.04814 -0.002587 0.003057 -0.019790
13.82187 6.38664 0.00022 -0.001240 -0.001115 -0.009157
12.43739 8.78647 29.04752 -0.000580 -0.000111 -0.011997
5.50882 6.38724 0.00059 -0.002731 0.001602 -0.018156
8.28146 1.58444 29.04909 0.001007 -0.001399 -0.009225
6.89446 3.98536 29.05207 -0.000116 -0.002635 -0.018843
5.50747 1.58427 0.00164 -0.001800 0.000071 -0.001873
4.12114 3.98521 0.00016 -0.001744 -0.002048 0.003792
12.43710 7.18254 2.29192 -0.000108 -0.000032 -0.001128
11.05332 4.78420 2.29130 0.003224 0.000545 0.004685
9.66679 7.18411 2.29737 0.003371 0.001085 -0.001133
13.82737 4.78100 2.30374 0.005079 0.000167 0.016882
11.05061 9.58470 2.29173 -0.000421 -0.002966 0.002238
4.12379 2.38866 2.30749 0.001461 0.001785 0.019455
8.28288 9.58658 2.28868 0.004798 -0.000673 0.003705
12.44933 2.38919 2.30415 0.005274 0.002108 0.008175
8.28093 4.78383 2.28975 0.004970 -0.001840 -0.013900
6.89599 7.18471 2.29133 0.000273 0.007866 -0.017697
5.50683 4.78242 2.29503 -0.002051 -0.000108 0.000708
15.20860 7.18089 2.28887 0.000861 0.000600 -0.002231
9.66858 2.38443 2.29308 0.006646 -0.002263 -0.005794
13.82338 9.58683 2.29149 0.003450 0.002277 -0.002656
6.88904 2.38554 2.29254 -0.001170 -0.001720 0.001162
16.59800 9.58882 2.28794 0.001068 0.008021 -0.010851
5.50051 3.18303 4.56368 -0.003739 0.011084 0.001798
4.12552 5.58053 4.55882 0.001637 0.002231 -0.006333
2.75534 3.18853 4.59341 0.000441 0.008112 0.009471
12.43512 5.57869 4.55191 0.006150 0.006541 0.001341
6.89736 0.78179 4.55004 -0.005028 0.007904 -0.005419
11.05527 7.98104 4.54963 0.001814 0.000254 -0.005346
4.12222 0.77526 4.55370 0.000021 0.002866 0.001173
13.82721 7.98556 4.54205 0.004727 0.000144 -0.010979
9.66672 5.57554 4.55444 0.007829 -0.003047 -0.016022
8.28525 3.17279 4.53858 0.000902 0.002381 -0.011456
6.90190 5.58602 4.54107 -0.003978 0.007996 -0.022123
11.05838 3.17655 4.54836 0.010320 0.002525 0.000063
8.27897 7.98245 4.54953 0.003789 0.013873 -0.018443
1.35349 0.78374 4.54876 0.010125 0.010933 0.000482
5.50686 7.99113 4.53551 0.000155 0.011578 -0.022607
9.66947 0.78152 4.55286 0.005396 0.005585 -0.009164
6.90951 3.96892 6.78736 -0.015774 0.023693 -0.035667
5.51098 1.55626 6.84674 -0.003650 0.010387 0.009059
4.11353 3.99235 6.91183 -0.037515 -0.010667 -0.007328
8.28695 1.56632 6.85963 -0.006461 0.013937 -0.001510
5.52289 6.40717 6.81624 0.001795 0.010205 -0.012468
15.21127 8.78034 6.85109 0.004147 0.014187 -0.007511
13.81090 6.39412 6.83335 -0.005915 0.022583 0.012102
12.43921 8.77474 6.84906 -0.002203 0.007283 0.005122
2.73458 1.56027 6.85443 -0.002409 0.012077 0.031772
12.42363 3.97555 6.85370 -0.010271 0.013323 0.025447
11.05326 1.57265 6.85214 0.004997 0.009799 0.011489
9.67721 3.97405 6.85345 -0.001919 0.003124 -0.014119
9.66733 8.76993 6.85043 0.004716 0.017069 0.012325
8.29448 6.38125 6.86358 -0.007371 0.010641 -0.023597
6.89928 8.77655 6.84794 -0.000154 0.015027 -0.005275
11.04929 6.37520 6.85274 0.012271 0.012637 0.009858
7.63189 3.51925 9.38102 -0.000876 0.125053 -0.271419
7.57122 5.08476 9.17053 -0.057907 -0.206917 -0.060816
5.33637 4.38241 9.34099 -0.108509 -0.099400 -0.077837
4.16144 5.39949 9.30133 -0.159061 -0.022854 -0.105301
7.02168 4.28951 9.39468 0.299312 -0.155673 0.166598
4.35078 4.44188 9.22092 -0.064911 -0.115968 0.085206
8.72137 4.29221 11.63402 -0.531196 0.182893 0.351000
6.53948 5.52684 11.96133 0.318756 -0.086181 0.174819
7.29330 4.28572 11.94704 0.295724 0.082169 -0.024781
-----------------------------------------------------------------------------------
total drift: -0.001025 -0.011418 0.023101
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.3886650314 eV
energy without entropy= -455.3897682551 energy(sigma->0) = -455.38903277
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.201 7.790
2 0.375 0.214 7.201 7.790
3 0.375 0.215 7.200 7.790
4 0.375 0.213 7.202 7.790
5 0.375 0.214 7.200 7.790
6 0.375 0.213 7.203 7.791
7 0.375 0.214 7.201 7.790
8 0.375 0.214 7.201 7.790
9 0.375 0.213 7.203 7.791
10 0.375 0.214 7.202 7.790
11 0.375 0.214 7.202 7.790
12 0.375 0.214 7.201 7.790
13 0.375 0.213 7.203 7.791
14 0.375 0.214 7.202 7.790
15 0.375 0.214 7.201 7.790
16 0.376 0.213 7.201 7.790
17 0.365 0.273 7.196 7.835
18 0.365 0.273 7.197 7.835
19 0.366 0.273 7.196 7.834
20 0.365 0.273 7.197 7.834
21 0.365 0.273 7.196 7.834
22 0.366 0.273 7.196 7.835
23 0.365 0.273 7.197 7.835
24 0.365 0.272 7.198 7.835
25 0.366 0.274 7.196 7.835
26 0.366 0.274 7.196 7.835
27 0.365 0.273 7.197 7.836
28 0.365 0.273 7.198 7.836
29 0.366 0.273 7.194 7.833
30 0.365 0.273 7.195 7.833
31 0.365 0.273 7.199 7.836
32 0.365 0.273 7.194 7.833
33 0.366 0.275 7.194 7.835
34 0.365 0.272 7.198 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 7.197 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.273 7.198 7.837
41 0.365 0.272 7.198 7.835
42 0.367 0.275 7.196 7.837
43 0.366 0.275 7.198 7.839
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.199 7.836
46 0.365 0.273 7.197 7.836
47 0.366 0.274 7.198 7.839
48 0.365 0.273 7.199 7.837
49 0.370 0.226 7.211 7.807
50 0.374 0.212 7.210 7.797
51 0.352 0.225 7.183 7.760
52 0.376 0.215 7.206 7.797
53 0.377 0.217 7.216 7.810
54 0.376 0.216 7.201 7.793
55 0.377 0.217 7.209 7.803
56 0.376 0.217 7.200 7.793
57 0.374 0.213 7.207 7.793
58 0.375 0.214 7.206 7.794
59 0.376 0.215 7.201 7.792
60 0.377 0.217 7.205 7.799
61 0.377 0.217 7.199 7.793
62 0.378 0.218 7.208 7.804
63 0.377 0.217 7.199 7.793
64 0.377 0.217 7.200 7.793
65 1.152 0.621 0.349 2.122
66 1.136 0.615 0.340 2.092
67 1.151 0.704 0.345 2.200
68 1.170 0.625 0.350 2.144
69 0.147 0.642 0.000 0.789
70 0.147 0.638 0.000 0.786
71 0.155 0.623 0.000 0.779
72 0.155 0.624 0.000 0.779
73 0.523 0.696 0.110 1.329
--------------------------------------------------
tot 29.42 21.42 462.28 513.12
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): 5526.705
User time (sec): 5284.143
System time (sec): 242.562
Elapsed time (sec): 5532.036
Maximum memory used (kb): 209684.
Average memory used (kb): N/A
Minor page faults: 591710
Major page faults: 7
Voluntary context switches: 3514