./iterations/neb0_image01_iter4_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.16 17:17:10
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 0.665 0.665 0.001- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.77 18 2.77
19 2.77
2 0.415 0.915 0.001- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.77 21 2.77
19 2.77
3 0.415 0.665 0.001- 2 2.77 1 2.77 7 2.77 14 2.77 12 2.77 4 2.77 25 2.77 26 2.77
19 2.77
4 0.165 0.915 0.001- 8 2.77 2 2.77 6 2.77 12 2.77 9 2.77 3 2.77 23 2.77 32 2.77
26 2.77
5 0.915 0.415 0.001- 7 2.77 8 2.77 6 2.77 16 2.77 1 2.77 10 2.77 18 2.77 24 2.77
20 2.77
6 0.915 0.165 0.001- 9 2.77 13 2.77 4 2.77 5 2.77 7 2.77 8 2.77 29 2.77 32 2.77
24 2.77
7 0.665 0.415 0.001- 14 2.77 5 2.77 6 2.77 3 2.77 13 2.77 1 2.77 18 2.77 29 2.77
25 2.77
8 0.165 0.165 0.001- 4 2.77 5 2.77 6 2.77 2 2.77 16 2.77 15 2.77 23 2.77 24 2.77
22 2.77
9 0.915 0.915 0.001- 13 2.77 6 2.77 11 2.77 10 2.77 4 2.77 12 2.77 32 2.77 30 2.77
28 2.77
10 0.915 0.665 0.001- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.77 28 2.77
20 2.77
11 0.665 0.915 0.001- 10 2.77 15 2.77 1 2.77 13 2.77 9 2.77 2 2.77 30 2.77 21 2.77
17 2.77
12 0.165 0.665 0.001- 10 2.77 4 2.77 3 2.77 16 2.77 9 2.77 14 2.77 26 2.77 28 2.77
27 2.77
13 0.665 0.165 0.001- 9 2.77 6 2.77 11 2.77 7 2.77 15 2.77 14 2.77 29 2.77 30 2.77
31 2.77
14 0.415 0.415 0.001- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.77 31 2.77
27 2.77
15 0.415 0.165 0.001- 11 2.77 2 2.77 13 2.77 14 2.77 16 2.77 8 2.77 31 2.77 21 2.77
22 2.77
16 0.165 0.415 0.001- 12 2.77 8 2.77 5 2.77 15 2.77 14 2.77 10 2.77 22 2.77 27 2.77
20 2.77
17 0.748 0.749 0.079- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77
30 2.77 1 2.77 10 2.77 11 2.77
18 0.748 0.499 0.079- 36 2.77 41 2.77 44 2.77 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77
20 2.77 5 2.77 1 2.77 7 2.77
19 0.498 0.749 0.079- 45 2.77 38 2.77 25 2.77 18 2.77 17 2.77 21 2.77 26 2.77 23 2.77
41 2.77 3 2.77 1 2.77 2 2.77
20 0.998 0.499 0.079- 36 2.77 27 2.77 22 2.77 24 2.77 28 2.77 17 2.77 18 2.77 16 2.77
10 2.77 5 2.77 34 2.78 35 2.78
21 0.498 0.999 0.079- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 2 2.77 15 2.77 11 2.77
22 0.248 0.249 0.079- 39 2.77 20 2.77 24 2.77 27 2.77 31 2.77 23 2.77 21 2.77 33 2.77
16 2.77 8 2.77 15 2.77 35 2.78
23 0.248 0.999 0.079- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 32 2.77
22 2.77 2 2.77 8 2.77 4 2.77
24 0.998 0.249 0.079- 44 2.76 46 2.76 22 2.77 20 2.77 18 2.77 23 2.77 29 2.77 32 2.77
8 2.77 5 2.77 6 2.77 35 2.79
25 0.498 0.499 0.079- 42 2.77 41 2.77 43 2.77 26 2.77 19 2.77 31 2.77 18 2.77 27 2.77
29 2.77 14 2.77 3 2.77 7 2.77
26 0.248 0.749 0.079- 47 2.76 45 2.77 43 2.77 25 2.77 19 2.77 32 2.77 28 2.77 23 2.77
27 2.77 12 2.77 3 2.77 4 2.77
27 0.248 0.499 0.079- 43 2.77 20 2.77 22 2.77 28 2.77 31 2.77 25 2.77 26 2.77 16 2.77
12 2.77 14 2.77 34 2.78 33 2.78
28 0.998 0.749 0.079- 40 2.76 47 2.76 20 2.77 27 2.77 26 2.77 17 2.77 32 2.77 30 2.77
10 2.77 12 2.77 9 2.77 34 2.79
29 0.748 0.249 0.079- 42 2.76 44 2.76 32 2.77 30 2.77 18 2.77 25 2.77 24 2.77 31 2.77
48 2.77 6 2.77 13 2.77 7 2.77
30 0.748 0.999 0.079- 37 2.76 40 2.77 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77
28 2.77 9 2.77 13 2.77 11 2.77
31 0.498 0.249 0.079- 42 2.76 37 2.77 22 2.77 27 2.77 21 2.77 25 2.77 30 2.77 29 2.77
15 2.77 14 2.77 13 2.77 33 2.78
32 0.998 0.999 0.079- 46 2.76 47 2.77 48 2.77 29 2.77 30 2.77 26 2.77 23 2.77 28 2.77
24 2.77 9 2.77 4 2.77 6 2.77
33 0.331 0.332 0.157- 35 2.76 34 2.76 39 2.77 22 2.77 43 2.78 37 2.78 27 2.78 31 2.78
49 2.78 42 2.78 50 2.80 51 2.82
34 0.082 0.581 0.157- 35 2.76 33 2.76 43 2.77 36 2.78 47 2.78 40 2.78 27 2.78 20 2.78
28 2.79 53 2.79 55 2.79 51 2.83
35 0.082 0.332 0.157- 33 2.76 34 2.76 36 2.77 39 2.77 22 2.78 44 2.78 46 2.78 20 2.78
24 2.79 58 2.79 57 2.80 51 2.81
36 0.832 0.581 0.156- 18 2.77 20 2.77 38 2.77 17 2.77 41 2.77 44 2.77 35 2.77 40 2.77
34 2.78 55 2.79 58 2.81 64 2.81
37 0.582 0.081 0.156- 30 2.76 21 2.76 31 2.77 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.582 0.831 0.156- 17 2.76 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 45 2.77 37 2.77
41 2.77 61 2.80 56 2.80 64 2.81
39 0.332 0.081 0.156- 21 2.76 23 2.76 45 2.77 38 2.77 22 2.77 33 2.77 46 2.77 35 2.77
37 2.78 50 2.80 57 2.80 61 2.81
40 0.832 0.831 0.156- 28 2.76 17 2.76 30 2.77 47 2.77 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 54 2.81 56 2.81
41 0.582 0.581 0.156- 18 2.77 25 2.77 43 2.77 42 2.77 36 2.77 19 2.77 44 2.77 45 2.77
38 2.77 64 2.80 62 2.81 60 2.81
42 0.582 0.331 0.156- 29 2.76 31 2.76 25 2.77 48 2.77 37 2.77 44 2.77 41 2.77 49 2.78
43 2.78 33 2.78 60 2.82 52 2.82
43 0.332 0.582 0.156- 25 2.77 45 2.77 27 2.77 26 2.77 41 2.77 34 2.77 47 2.77 33 2.78
42 2.78 49 2.79 53 2.80 62 2.81
44 0.832 0.331 0.156- 24 2.76 29 2.76 46 2.77 18 2.77 48 2.77 42 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.332 0.831 0.156- 19 2.77 26 2.77 43 2.77 39 2.77 23 2.77 47 2.77 41 2.77 46 2.77
38 2.77 63 2.80 61 2.80 62 2.82
46 0.081 0.082 0.156- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.81 63 2.81
47 0.081 0.832 0.156- 28 2.76 26 2.76 32 2.77 40 2.77 48 2.77 43 2.77 46 2.77 45 2.77
34 2.78 53 2.80 54 2.81 63 2.81
48 0.832 0.081 0.156- 32 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77 44 2.77 40 2.77
29 2.77 59 2.80 54 2.80 52 2.80
49 0.418 0.413 0.235- 66 2.70 60 2.75 52 2.76 62 2.77 42 2.78 33 2.78 43 2.79 50 2.79
51 2.80 53 2.80
50 0.417 0.162 0.235- 56 2.75 61 2.76 52 2.77 57 2.79 51 2.79 37 2.79 49 2.79 39 2.80
33 2.80
51 0.165 0.413 0.237- 57 2.78 58 2.79 50 2.79 55 2.80 49 2.80 53 2.80 35 2.81 33 2.82
34 2.83
52 0.666 0.163 0.236- 54 2.76 49 2.76 59 2.77 50 2.77 56 2.77 60 2.78 48 2.80 37 2.81
42 2.82
53 0.165 0.666 0.235- 63 2.75 54 2.77 62 2.77 55 2.79 34 2.79 43 2.80 47 2.80 49 2.80
51 2.80
54 0.915 0.914 0.236- 52 2.76 53 2.77 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 47 2.81
40 2.81
55 0.913 0.665 0.235- 56 2.75 64 2.76 54 2.77 58 2.78 53 2.79 34 2.79 36 2.79 51 2.80
40 2.80
56 0.666 0.914 0.236- 50 2.75 55 2.75 54 2.77 52 2.77 61 2.77 64 2.77 38 2.80 40 2.81
37 2.81
57 0.166 0.162 0.235- 63 2.75 59 2.76 61 2.77 51 2.78 50 2.79 46 2.79 58 2.79 39 2.80
35 2.80
58 0.914 0.414 0.235- 60 2.75 64 2.76 59 2.76 55 2.78 51 2.79 57 2.79 35 2.79 44 2.79
36 2.81
59 0.915 0.164 0.236- 58 2.76 57 2.76 54 2.77 52 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.666 0.414 0.236- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.78 44 2.81 41 2.81
42 2.82
61 0.416 0.913 0.236- 62 2.76 50 2.76 64 2.76 57 2.77 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.416 0.664 0.236- 64 2.76 61 2.76 49 2.77 53 2.77 60 2.77 63 2.77 41 2.81 43 2.81
45 2.82
63 0.166 0.914 0.235- 57 2.75 53 2.75 61 2.77 59 2.77 62 2.77 54 2.78 45 2.80 47 2.81
46 2.81
64 0.665 0.664 0.236- 62 2.76 55 2.76 61 2.76 58 2.76 60 2.77 56 2.77 41 2.80 36 2.81
38 2.81
65 0.508 0.351 0.327- 69 1.25 66 1.73
66 0.411 0.528 0.317- 69 0.97 65 1.73 67 2.29 49 2.70
67 0.251 0.457 0.324- 70 0.95 68 1.48 66 2.29
68 0.099 0.556 0.322- 70 0.94 67 1.48
69 0.408 0.466 0.340- 66 0.97 65 1.25
70 0.166 0.464 0.314- 68 0.94 67 0.95
71 0.556 0.440 0.393-
72 0.295 0.571 0.413-
73 0.425 0.460 0.400-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6662
direct lattice vectors reciprocal lattice vectors
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
position of ions in fractional coordinates (direct lattice)
0.664592410 0.665273860 0.000590420
0.414595730 0.915266520 0.000588320
0.414598890 0.665270690 0.000591300
0.164595700 0.915275980 0.000582800
0.914593970 0.415262250 0.000589660
0.914591690 0.165265630 0.000582810
0.664597260 0.415268010 0.000584390
0.164590640 0.165266420 0.000589110
0.914588610 0.915282450 0.000587220
0.914588910 0.665279060 0.000590220
0.664595230 0.915269890 0.000585560
0.164592560 0.665275040 0.000591260
0.664608700 0.165260860 0.000585250
0.414604270 0.415267280 0.000590900
0.414603580 0.165263830 0.000590760
0.164596490 0.415268550 0.000586670
0.747932530 0.748581790 0.078579250
0.747932820 0.498602540 0.078575650
0.497934230 0.748589830 0.078586720
0.997968780 0.498582480 0.078599760
0.497922900 0.998590260 0.078577160
0.247907820 0.248631650 0.078595320
0.247940270 0.998597080 0.078574670
0.997960430 0.248627920 0.078595310
0.497917580 0.498609740 0.078577840
0.247932800 0.748594620 0.078578280
0.247908970 0.498584360 0.078598170
0.997952640 0.748550740 0.078584150
0.747946840 0.248582490 0.078575510
0.747931290 0.998601580 0.078578190
0.497885030 0.248615240 0.078585690
0.997930520 0.998595690 0.078574910
0.330839530 0.331617750 0.156738870
0.082050870 0.580853980 0.156912470
0.082210410 0.331888060 0.157009210
0.831528130 0.581319860 0.156274950
0.581919430 0.081488100 0.156134150
0.581815540 0.831290580 0.156248560
0.331744420 0.081030120 0.156229560
0.831787050 0.831460110 0.156097440
0.581738700 0.581074080 0.156333050
0.582144340 0.330977310 0.156002050
0.331562410 0.581714320 0.156332270
0.831964940 0.331090840 0.156133740
0.331561620 0.831305380 0.156275650
0.081349960 0.081526220 0.156087380
0.081332910 0.831508400 0.156148770
0.831711030 0.081400810 0.156375800
0.417819640 0.413324860 0.234587070
0.417145290 0.161750240 0.235236740
0.165473580 0.413034890 0.237127930
0.665975270 0.163487100 0.235822090
0.165180810 0.665883280 0.235410180
0.914948880 0.914463680 0.235532540
0.913422940 0.665343880 0.235301870
0.665532560 0.913814810 0.235540430
0.165698000 0.162006490 0.235307140
0.913759960 0.414004050 0.235419800
0.915443780 0.163837560 0.235631530
0.666021950 0.413805850 0.235753590
0.415806240 0.913314410 0.235575150
0.416142700 0.664176110 0.235947930
0.165597470 0.914074950 0.235494550
0.665138220 0.664029430 0.235665270
0.507752710 0.351159850 0.326858000
0.411492770 0.528287460 0.317035950
0.251210000 0.456947960 0.323637960
0.098917170 0.555505310 0.321733500
0.408194970 0.465752460 0.339599090
0.165964650 0.463763140 0.314084200
0.556292610 0.440311800 0.393109320
0.294859290 0.571188580 0.412680870
0.424671330 0.459650990 0.399611500
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)
0.66459241 0.66527386 0.00059042
0.41459573 0.91526652 0.00058832
0.41459889 0.66527069 0.00059130
0.16459570 0.91527598 0.00058280
0.91459397 0.41526225 0.00058966
0.91459169 0.16526563 0.00058281
0.66459726 0.41526801 0.00058439
0.16459064 0.16526642 0.00058911
0.91458861 0.91528245 0.00058722
0.91458891 0.66527906 0.00059022
0.66459523 0.91526989 0.00058556
0.16459256 0.66527504 0.00059126
0.66460870 0.16526086 0.00058525
0.41460427 0.41526728 0.00059090
0.41460358 0.16526383 0.00059076
0.16459649 0.41526855 0.00058667
0.74793253 0.74858179 0.07857925
0.74793282 0.49860254 0.07857565
0.49793423 0.74858983 0.07858672
0.99796878 0.49858248 0.07859976
0.49792290 0.99859026 0.07857716
0.24790782 0.24863165 0.07859532
0.24794027 0.99859708 0.07857467
0.99796043 0.24862792 0.07859531
0.49791758 0.49860974 0.07857784
0.24793280 0.74859462 0.07857828
0.24790897 0.49858436 0.07859817
0.99795264 0.74855074 0.07858415
0.74794684 0.24858249 0.07857551
0.74793129 0.99860158 0.07857819
0.49788503 0.24861524 0.07858569
0.99793052 0.99859569 0.07857491
0.33083953 0.33161775 0.15673887
0.08205087 0.58085398 0.15691247
0.08221041 0.33188806 0.15700921
0.83152813 0.58131986 0.15627495
0.58191943 0.08148810 0.15613415
0.58181554 0.83129058 0.15624856
0.33174442 0.08103012 0.15622956
0.83178705 0.83146011 0.15609744
0.58173870 0.58107408 0.15633305
0.58214434 0.33097731 0.15600205
0.33156241 0.58171432 0.15633227
0.83196494 0.33109084 0.15613374
0.33156162 0.83130538 0.15627565
0.08134996 0.08152622 0.15608738
0.08133291 0.83150840 0.15614877
0.83171103 0.08140081 0.15637580
0.41781964 0.41332486 0.23458707
0.41714529 0.16175024 0.23523674
0.16547358 0.41303489 0.23712793
0.66597527 0.16348710 0.23582209
0.16518081 0.66588328 0.23541018
0.91494888 0.91446368 0.23553254
0.91342294 0.66534388 0.23530187
0.66553256 0.91381481 0.23554043
0.16569800 0.16200649 0.23530714
0.91375996 0.41400405 0.23541980
0.91544378 0.16383756 0.23563153
0.66602195 0.41380585 0.23575359
0.41580624 0.91331441 0.23557515
0.41614270 0.66417611 0.23594793
0.16559747 0.91407495 0.23549455
0.66513822 0.66402943 0.23566527
0.50775271 0.35115985 0.32685800
0.41149277 0.52828746 0.31703595
0.25121000 0.45694796 0.32363796
0.09891717 0.55550531 0.32173350
0.40819497 0.46575246 0.33959909
0.16596465 0.46376314 0.31408420
0.55629261 0.44031180 0.39310932
0.29485929 0.57118858 0.41268087
0.42467133 0.45965099 0.39961150
position of ions in cartesian coordinates (Angst):
11.05618153 6.38765145 0.01715312
9.67031517 8.78796517 0.01709211
8.28451089 6.38762101 0.01717869
6.89864236 8.78805600 0.01693174
12.44199695 3.98715578 0.01713104
11.05612799 1.58680403 0.01693204
9.67034045 3.98721108 0.01697794
2.74094599 1.58681161 0.01711507
15.21377435 8.78811813 0.01706016
13.82789646 6.38770138 0.01714731
12.44205321 8.78799753 0.01701193
5.51273992 6.38766278 0.01717753
8.28456522 1.58675823 0.01700292
6.89868921 3.98720407 0.01716707
5.51280001 1.58678675 0.01716300
4.12688508 3.98721626 0.01704418
12.44197840 7.18753560 2.28291665
11.05623421 4.78735064 2.28281206
9.67031690 7.18761280 2.28313367
13.82824661 4.78715803 2.28351251
11.05605610 9.58800113 2.28285593
4.12680617 2.38724594 2.28338352
8.28456157 9.58806661 2.28278359
12.44254350 2.38721012 2.28338323
8.28438025 4.78741977 2.28287568
6.89860269 7.18765879 2.28288847
5.51241919 4.78717608 2.28346632
15.21375414 7.18723748 2.28305900
9.67041608 2.38677393 2.28280799
13.82793678 9.58810982 2.28288585
6.89818744 2.38708838 2.28310374
16.59962050 9.58805327 2.28279056
5.50629098 3.18404003 4.55364203
4.12962458 5.57709086 4.55868553
2.75126333 3.18663542 4.56149606
12.44158633 5.58156403 4.54016403
6.90340750 0.78241099 4.53607345
11.05874802 7.98166710 4.53939734
4.12720349 0.77801368 4.53884535
13.83109684 7.98329484 4.53500694
9.67083352 5.57920416 4.54185198
8.28893194 3.17789082 4.53223563
6.90070324 5.58535145 4.54182932
11.05929721 3.17898088 4.53606154
8.28428996 7.98180920 4.54018437
1.35385534 0.78277700 4.53471467
5.51115480 7.98375850 4.53649820
9.67233801 0.78157287 4.54309397
6.92356999 3.96855385 6.81531991
5.52150228 1.55305088 6.83419439
4.12422711 3.96576970 6.88913802
8.28988350 1.56972741 6.85120022
5.52263353 6.39350282 6.83923324
15.21322982 8.78025668 6.84278809
13.81532880 6.38832375 6.83608657
12.44437913 8.77402653 6.84301732
2.73515192 1.55551128 6.83623968
12.42577560 3.97507512 6.83951272
11.05765859 1.57309236 6.84566399
9.67803043 3.97317210 6.84921013
9.67291454 8.76922192 6.84402602
8.29555921 6.37711136 6.85485617
6.90309104 8.77652427 6.84168439
11.05533444 6.37570301 6.84664422
7.57604030 3.37167422 9.49601287
7.49071401 5.07237149 9.21065864
5.31820809 4.38740265 9.40246294
4.17610048 5.33370468 9.34713379
7.10749200 4.47193938 9.86617225
4.41088106 4.45283886 9.12490318
8.60840665 4.22766995 11.42077343
6.43543052 5.48428817 11.98937414
7.25634056 4.41335590 11.60967743
--------------------------------------------------------------------------------------------------------
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 4713 (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 : 9008
total energy-change (2. order) : 0.4237737E+04 (-0.2539670E+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 268,
dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem
Tr[quadrupol] -14428.756444
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010593 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64163274
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -402313.15605867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.38796775
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00077542
eigenvalues EBANDS = 2459.92905029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.73730261 eV
energy without entropy = 4237.73807803 energy(sigma->0) = 4237.73756109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4338796E+04 (-0.3939759E+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 268,
dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem
Tr[quadrupol] -14428.756444
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010593 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64163274
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -402313.15605867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.38796775
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00214366
eigenvalues EBANDS = -1878.86955224
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.05838084 eV
energy without entropy = -101.06052450 energy(sigma->0) = -101.05909540
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10304
total energy-change (2. order) :-0.3232306E+03 (-0.3023921E+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 268,
dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem
Tr[quadrupol] -14428.756444
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010593 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64163274
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -402313.15605867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.38796775
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01223169
eigenvalues EBANDS = -2202.11020596
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.28894653 eV
energy without entropy = -424.30117822 energy(sigma->0) = -424.29302376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10896
total energy-change (2. order) :-0.8387162E+01 (-0.8287737E+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 268,
dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem
Tr[quadrupol] -14428.756444
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010593 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64163274
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -402313.15605867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.38796775
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01489351
eigenvalues EBANDS = -2210.50002989
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.67610865 eV
energy without entropy = -432.69100215 energy(sigma->0) = -432.68107315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11400
total energy-change (2. order) :-0.2952709E+00 (-0.2942182E+00)
number of electron 674.0000010 magnetization 69.7984000
augmentation part 188.7421238 magnetization 54.5411408
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem
Tr[quadrupol] -14428.756444
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010593 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10517E+02 rms(broyden)= 0.10517E+02
rms(prec ) = 0.10581E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64163274
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -402313.15605867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.38796775
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01495035
eigenvalues EBANDS = -2210.79535767
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.97137959 eV
energy without entropy = -432.98632994 energy(sigma->0) = -432.97636304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9685
total energy-change (2. order) : 0.5488914E+02 (-0.1078727E+02)
number of electron 674.0000011 magnetization 66.5569525
augmentation part 199.2747802 magnetization 49.6918467
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.389791 electrons x Angstroem
Tr[quadrupol] -14419.101737
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004445 eV
added-field ion interaction 19.732603 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70205E+01 rms(broyden)= 0.70202E+01
rms(prec ) = 0.73851E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0163
1.0163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.38038301
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401562.50771174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.99264808
PAW double counting = 52541.05999307 -50832.69602139
entropy T*S EENTRO = 0.00939552
eigenvalues EBANDS = -2844.40448610
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.08223735 eV
energy without entropy = -378.09163286 energy(sigma->0) = -378.08536919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11194
total energy-change (2. order) :-0.3740002E+03 (-0.4099709E+02)
number of electron 674.0000009 magnetization 64.8370397
augmentation part 182.4653923 magnetization 46.2323747
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -6.125876 electrons x Angstroem
Tr[quadrupol] -14433.676055
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.097842 eV
added-field ion interaction -237.004523 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15001E+02 rms(broyden)= 0.15001E+02
rms(prec ) = 0.19318E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6895
1.2130 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1115.54986090
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -402470.73528456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.29217011
PAW double counting = 57554.68198659 -55887.02641431
entropy T*S EENTRO = -0.00282273
eigenvalues EBANDS = -1999.92547385
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -752.08241564 eV
energy without entropy = -752.07959291 energy(sigma->0) = -752.08147473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10110
total energy-change (2. order) : 0.2490016E+03 (-0.1134184E+02)
number of electron 674.0000011 magnetization 62.3492304
augmentation part 196.7153463 magnetization 50.1672804
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 2.790534 electrons x Angstroem
Tr[quadrupol] -14433.356506
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.227813 eV
added-field ion interaction 107.963186 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92215E+01 rms(broyden)= 0.92212E+01
rms(prec ) = 0.10651E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6848
1.5340 0.3570 0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1461.38759885
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -402060.76601835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.88220790
PAW double counting = 60023.13804960 -58381.98557457
entropy T*S EENTRO = -0.00633453
eigenvalues EBANDS = -2480.81435315
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -503.08086204 eV
energy without entropy = -503.07452752 energy(sigma->0) = -503.07875054
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10239
total energy-change (2. order) : 0.1035261E+03 (-0.7153454E+01)
number of electron 674.0000011 magnetization 60.4627681
augmentation part 201.5674592 magnetization 47.6477560
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.322799 electrons x Angstroem
Tr[quadrupol] -14409.505093
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003048 eV
added-field ion interaction 14.415027 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51134E+01 rms(broyden)= 0.51133E+01
rms(prec ) = 0.64453E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7108
1.7253 0.5919 0.3992 0.1265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.06420355
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401409.54873990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.83113026
PAW double counting = 62633.04680066 -61017.28847801
entropy T*S EENTRO = 0.01999682
eigenvalues EBANDS = -2913.76324579
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.55477021 eV
energy without entropy = -399.57476703 energy(sigma->0) = -399.56143581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10192
total energy-change (2. order) : 0.2318730E+02 (-0.3569125E+01)
number of electron 674.0000011 magnetization 58.5110991
augmentation part 201.0237787 magnetization 42.2756235
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -1.151765 electrons x Angstroem
Tr[quadrupol] -14426.676432
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.038809 eV
added-field ion interaction -44.560737 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30400E+01 rms(broyden)= 0.30398E+01
rms(prec ) = 0.39852E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7135
1.9327 0.6558 0.4251 0.4251 0.1291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.05267946
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401854.72347581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.43423337
PAW double counting = 62580.81951081 -60955.74468844
entropy T*S EENTRO = 0.01590556
eigenvalues EBANDS = -2396.30519341
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.36746624 eV
energy without entropy = -376.38337180 energy(sigma->0) = -376.37276810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10359
total energy-change (2. order) :-0.1969978E+02 (-0.2119835E+01)
number of electron 674.0000011 magnetization 56.8630999
augmentation part 199.9267985 magnetization 42.0527757
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.437463 electrons x Angstroem
Tr[quadrupol] -14437.948371
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005599 eV
added-field ion interaction 9.093684 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48891E+01 rms(broyden)= 0.48889E+01
rms(prec ) = 0.64867E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6922
2.2208 0.7497 0.4170 0.4170 0.1311 0.2176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.74031091
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -402078.46577293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.06919862
PAW double counting = 63207.22487962 -61584.47937910
entropy T*S EENTRO = -0.00580439
eigenvalues EBANDS = -2243.23423790
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.06724296 eV
energy without entropy = -396.06143857 energy(sigma->0) = -396.06530816
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9716
total energy-change (2. order) : 0.2296990E+02 (-0.5645675E+00)
number of electron 674.0000011 magnetization 56.3530236
augmentation part 200.3919126 magnetization 41.5174622
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.333756 electrons x Angstroem
Tr[quadrupol] -14431.738048
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003259 eV
added-field ion interaction 8.929497 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26418E+01 rms(broyden)= 0.26418E+01
rms(prec ) = 0.31532E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6435
1.9845 0.7259 0.7259 0.3462 0.3462 0.1306 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.57846397
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401964.91915340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.34520937
PAW double counting = 64057.82369490 -62443.04714218
entropy T*S EENTRO = -0.01389902
eigenvalues EBANDS = -2325.94807576
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.09733991 eV
energy without entropy = -373.08344089 energy(sigma->0) = -373.09270691
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10175
total energy-change (2. order) : 0.1603046E+01 (-0.3315814E+00)
number of electron 674.0000011 magnetization 55.5721165
augmentation part 200.8192826 magnetization 39.0915773
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.297613 electrons x Angstroem
Tr[quadrupol] -14429.202323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002591 eV
added-field ion interaction 7.074554 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21229E+01 rms(broyden)= 0.21229E+01
rms(prec ) = 0.26552E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5970
2.0370 0.6044 0.6044 0.3820 0.3820 0.4137 0.1309 0.2214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.72418824
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401888.40430347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09312080
PAW double counting = 63495.87910460 -61875.76517950
entropy T*S EENTRO = -0.00444507
eigenvalues EBANDS = -2405.10034209
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.49429429 eV
energy without entropy = -371.48984922 energy(sigma->0) = -371.49281260
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10353
total energy-change (2. order) :-0.1661456E+01 (-0.1734357E+00)
number of electron 674.0000011 magnetization 53.8728981
augmentation part 200.8548027 magnetization 38.3018017
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.272826 electrons x Angstroem
Tr[quadrupol] -14425.462426
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002178 eV
added-field ion interaction 5.671331 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13170E+01 rms(broyden)= 0.13169E+01
rms(prec ) = 0.13971E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6373
2.1475 0.8182 0.8182 0.6237 0.3391 0.3391 0.1308 0.3025 0.2169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.32137877
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401812.71085780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.93777306
PAW double counting = 63586.63221760 -61966.92911599
entropy T*S EENTRO = -0.01032588
eigenvalues EBANDS = -2477.48038275
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.15575079 eV
energy without entropy = -373.14542490 energy(sigma->0) = -373.15230883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10546
total energy-change (2. order) :-0.4732553E+01 (-0.1493911E+00)
number of electron 674.0000011 magnetization 50.9740044
augmentation part 201.0785207 magnetization 35.0546554
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.384721 electrons x Angstroem
Tr[quadrupol] -14421.407167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004330 eV
added-field ion interaction 19.475952 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15972E+01 rms(broyden)= 0.15971E+01
rms(prec ) = 0.20179E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6526
2.1094 0.9933 0.9933 0.5611 0.5611 0.3644 0.3644 0.1308 0.2241 0.2241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.12384765
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401736.51163155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.81380838
PAW double counting = 63857.71548806 -62240.01680136
entropy T*S EENTRO = -0.00430237
eigenvalues EBANDS = -2567.09227432
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.88830330 eV
energy without entropy = -377.88400093 energy(sigma->0) = -377.88686917
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10653
total energy-change (2. order) :-0.4873570E+01 (-0.1382147E+00)
number of electron 674.0000011 magnetization 50.0652884
augmentation part 201.2132069 magnetization 34.8322591
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.561206 electrons x Angstroem
Tr[quadrupol] -14421.221515
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009214 eV
added-field ion interaction 21.712528 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18827E+01 rms(broyden)= 0.18822E+01
rms(prec ) = 0.22575E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6194
1.9786 1.0225 1.0225 0.5759 0.5759 0.3360 0.3360 0.3747 0.1308 0.2619
0.1988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.35553923
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401762.64202390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.64390399
PAW double counting = 63858.18875353 -62238.83991519
entropy T*S EENTRO = -0.01704767
eigenvalues EBANDS = -2547.53464556
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.76187336 eV
energy without entropy = -382.74482568 energy(sigma->0) = -382.75619080
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10196
total energy-change (2. order) : 0.1716272E+01 (-0.4958123E-01)
number of electron 674.0000011 magnetization 46.7333714
augmentation part 200.4700070 magnetization 30.8470590
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.456706 electrons x Angstroem
Tr[quadrupol] -14423.112250
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006102 eV
added-field ion interaction 14.944259 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12666E+01 rms(broyden)= 0.12660E+01
rms(prec ) = 0.16228E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6764
1.9317 1.9317 0.8902 0.6568 0.6568 0.5776 0.3412 0.3412 0.1308 0.2604
0.2117 0.1869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.59038230
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401816.40611764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.56427555
PAW double counting = 63808.10314483 -62188.17830585
entropy T*S EENTRO = -0.00536146
eigenvalues EBANDS = -2486.79718110
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.04560116 eV
energy without entropy = -381.04023970 energy(sigma->0) = -381.04381401
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11903
total energy-change (2. order) :-0.6365069E+01 (-0.1789730E+00)
number of electron 674.0000011 magnetization 44.2248492
augmentation part 200.1058664 magnetization 29.4625804
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.391559 electrons x Angstroem
Tr[quadrupol] -14425.992925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004485 eV
added-field ion interaction 11.644262 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83888E+00 rms(broyden)= 0.83881E+00
rms(prec ) = 0.98511E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6828
2.0994 2.0994 0.9294 0.6489 0.6489 0.5772 0.3506 0.3506 0.1308 0.3384
0.2799 0.2290 0.1937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.29200172
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401888.16336517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.75304002
PAW double counting = 63783.02534700 -62162.13845346
entropy T*S EENTRO = 0.00084600
eigenvalues EBANDS = -2414.26364858
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.41067026 eV
energy without entropy = -387.41151626 energy(sigma->0) = -387.41095226
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11178
total energy-change (2. order) :-0.3714054E+01 (-0.8438760E-01)
number of electron 674.0000011 magnetization 41.6542207
augmentation part 200.2806741 magnetization 27.5780201
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.456988 electrons x Angstroem
Tr[quadrupol] -14426.590026
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006110 eV
added-field ion interaction 24.497842 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66408E+00 rms(broyden)= 0.66399E+00
rms(prec ) = 0.71382E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6956
2.2321 2.2321 0.9634 0.6721 0.6721 0.7481 0.3505 0.3505 0.3624 0.3624
0.1308 0.2506 0.2158 0.1958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.14395763
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401883.63103474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.01128060
PAW double counting = 63762.75988519 -62141.70943785
entropy T*S EENTRO = -0.01294629
eigenvalues EBANDS = -2432.76999134
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.12472458 eV
energy without entropy = -391.11177829 energy(sigma->0) = -391.12040915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11329
total energy-change (2. order) :-0.2525593E+01 (-0.8086812E-01)
number of electron 674.0000011 magnetization 40.7959371
augmentation part 200.6911877 magnetization 27.6979536
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.518722 electrons x Angstroem
Tr[quadrupol] -14426.386154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007872 eV
added-field ion interaction 23.164203 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10267E+01 rms(broyden)= 0.10262E+01
rms(prec ) = 0.10759E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6803
2.2698 2.2698 0.8760 0.8760 0.6784 0.6784 0.3908 0.3908 0.3303 0.3303
0.3404 0.1308 0.2366 0.2219 0.1848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.80855681
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401866.09085759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.62381687
PAW double counting = 63770.47942388 -62149.86076141
entropy T*S EENTRO = -0.01685322
eigenvalues EBANDS = -2449.67720488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.65031732 eV
energy without entropy = -393.63346410 energy(sigma->0) = -393.64469958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10447
total energy-change (2. order) : 0.7588231E-01 (-0.1862021E-01)
number of electron 674.0000011 magnetization 35.9958696
augmentation part 200.5419682 magnetization 23.1053236
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.506036 electrons x Angstroem
Tr[quadrupol] -14426.868370
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007491 eV
added-field ion interaction 28.637017 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83226E+00 rms(broyden)= 0.83222E+00
rms(prec ) = 0.87020E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7273
2.9555 2.1698 0.9307 0.9307 0.7177 0.7177 0.5717 0.5717 0.3432 0.3432
0.3833 0.1308 0.2450 0.2266 0.1946 0.2050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.28175099
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401869.52837112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.83665169
PAW double counting = 63764.83342811 -62144.40286384
entropy T*S EENTRO = -0.02156999
eigenvalues EBANDS = -2451.65702305
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.57443501 eV
energy without entropy = -393.55286501 energy(sigma->0) = -393.56724501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13476
total energy-change (2. order) :-0.6360387E+01 (-0.3068209E+00)
number of electron 674.0000011 magnetization 32.2417185
augmentation part 200.5478837 magnetization 21.3446136
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.477035 electrons x Angstroem
Tr[quadrupol] -14427.186469
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006657 eV
added-field ion interaction 24.149243 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79150E+00 rms(broyden)= 0.79143E+00
rms(prec ) = 0.83429E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7726
3.2380 2.3071 1.2486 1.2486 0.6905 0.6905 0.6579 0.6579 0.3452 0.3452
0.3572 0.3572 0.1308 0.2474 0.2225 0.2018 0.1875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.79481102
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401864.27463876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.27439701
PAW double counting = 63649.27852275 -62028.47928516
entropy T*S EENTRO = -0.01486138
eigenvalues EBANDS = -2454.59732983
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.93482215 eV
energy without entropy = -399.91996076 energy(sigma->0) = -399.92986835
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12673
total energy-change (2. order) :-0.3550515E+01 (-0.1359257E+00)
number of electron 674.0000011 magnetization 29.6080743
augmentation part 200.4735484 magnetization 19.9896582
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.422359 electrons x Angstroem
Tr[quadrupol] -14427.449443
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005219 eV
added-field ion interaction 18.860995 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64879E+00 rms(broyden)= 0.64877E+00
rms(prec ) = 0.68976E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7909
3.8123 2.1743 1.3329 1.3329 0.6814 0.6814 0.6476 0.6476 0.4388 0.4388
0.3450 0.3450 0.3679 0.1308 0.2480 0.2226 0.1896 0.1995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.50800178
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401860.75243484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.41874347
PAW double counting = 63532.59673012 -61911.41582796
entropy T*S EENTRO = -0.00347339
eigenvalues EBANDS = -2453.92063870
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.48533731 eV
energy without entropy = -403.48186392 energy(sigma->0) = -403.48417951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11776
total energy-change (2. order) :-0.2060225E+01 (-0.5157724E-01)
number of electron 674.0000011 magnetization 29.3635018
augmentation part 200.2308869 magnetization 21.0818566
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.382296 electrons x Angstroem
Tr[quadrupol] -14427.877845
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004276 eV
added-field ion interaction 14.790676 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57966E+00 rms(broyden)= 0.57915E+00
rms(prec ) = 0.59745E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7500
3.8034 2.1413 1.3224 1.3224 0.6763 0.6763 0.6239 0.6239 0.4750 0.4750
0.3450 0.3450 0.3715 0.1308 0.2479 0.2227 0.1896 0.1997 0.0578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.43862596
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401863.36412655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.54066111
PAW double counting = 63483.06591335 -61862.02889983
entropy T*S EENTRO = -0.01356000
eigenvalues EBANDS = -2447.26773841
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.54556215 eV
energy without entropy = -405.53200215 energy(sigma->0) = -405.54104215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10351
total energy-change (2. order) :-0.4604363E+00 (-0.4476130E-02)
number of electron 674.0000011 magnetization 29.1922866
augmentation part 200.2193035 magnetization 20.9932566
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.390536 electrons x Angstroem
Tr[quadrupol] -14427.791333
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004462 eV
added-field ion interaction 13.944278 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52925E+00 rms(broyden)= 0.52918E+00
rms(prec ) = 0.54474E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7196
3.7999 2.1401 1.3198 1.3198 0.6737 0.6737 0.5994 0.5994 0.4871 0.4871
0.3449 0.3449 0.3661 0.1308 0.2479 0.2227 0.1896 0.1996 0.1226 0.1226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.59204195
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401859.88421255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.09536355
PAW double counting = 63497.78648690 -61876.90910591
entropy T*S EENTRO = -0.01324194
eigenvalues EBANDS = -2449.75689269
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.00599848 eV
energy without entropy = -405.99275654 energy(sigma->0) = -406.00158450
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10528
total energy-change (2. order) :-0.2980730E+00 (-0.2440565E-02)
number of electron 674.0000011 magnetization 24.0021370
augmentation part 200.2362168 magnetization 15.8209520
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.398926 electrons x Angstroem
Tr[quadrupol] -14427.640201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004656 eV
added-field ion interaction 13.053575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50168E+00 rms(broyden)= 0.50168E+00
rms(prec ) = 0.52104E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8266
4.6846 2.2091 1.3609 1.3609 1.0079 1.0079 0.6972 0.6972 0.6793 0.6793
0.3455 0.3455 0.3771 0.3771 0.3525 0.1308 0.2479 0.2228 0.2001 0.1897
0.1851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.70114505
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401855.57653216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.85047510
PAW double counting = 63500.47665821 -61879.58655456
entropy T*S EENTRO = -0.01195732
eigenvalues EBANDS = -2453.24086803
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.30407150 eV
energy without entropy = -406.29211418 energy(sigma->0) = -406.30008572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15634
total energy-change (2. order) :-0.1347940E+01 (-0.1077750E+00)
number of electron 674.0000011 magnetization 19.6212307
augmentation part 200.3894336 magnetization 13.9949099
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.397499 electrons x Angstroem
Tr[quadrupol] -14427.415162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004622 eV
added-field ion interaction 8.262946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63296E+00 rms(broyden)= 0.63242E+00
rms(prec ) = 0.66851E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8779
5.6096 2.3328 1.5122 1.5122 1.1632 1.1632 0.6940 0.6940 0.6913 0.6913
0.3455 0.3455 0.3810 0.3810 0.3911 0.1308 0.2496 0.2332 0.2216 0.1973
0.1871 0.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.91054858
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401830.84934843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.06370738
PAW double counting = 63402.99072407 -61781.52241600
entropy T*S EENTRO = -0.02753839
eigenvalues EBANDS = -2474.30125141
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.65201199 eV
energy without entropy = -407.62447360 energy(sigma->0) = -407.64283253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14727
total energy-change (2. order) :-0.7372935E+00 (-0.4158914E-01)
number of electron 674.0000011 magnetization 18.7675000
augmentation part 200.4878364 magnetization 15.6252420
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.341709 electrons x Angstroem
Tr[quadrupol] -14428.059382
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003416 eV
added-field ion interaction 5.064161 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74899E+00 rms(broyden)= 0.74862E+00
rms(prec ) = 0.79777E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8397
5.6083 2.3324 1.5119 1.5119 1.1624 1.1624 0.6940 0.6940 0.6914 0.6914
0.3455 0.3455 0.3810 0.3810 0.3913 0.1308 0.2497 0.2335 0.2217 0.1974
0.1871 0.1871 0.0025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.71297087
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401826.11891835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.63210384
PAW double counting = 63335.13339758 -61713.49591736
entropy T*S EENTRO = -0.01865725
eigenvalues EBANDS = -2476.31784706
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.38930552 eV
energy without entropy = -408.37064827 energy(sigma->0) = -408.38308644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10832
total energy-change (2. order) :-0.6117387E+00 (-0.2055165E-02)
number of electron 674.0000011 magnetization 16.3076788
augmentation part 200.4806733 magnetization 13.4804579
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.352402 electrons x Angstroem
Tr[quadrupol] -14429.239027
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003633 eV
added-field ion interaction 22.045577 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73975E+00 rms(broyden)= 0.73973E+00
rms(prec ) = 0.79458E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8708
6.2821 2.3404 1.5214 1.5214 1.2079 1.2079 0.6912 0.6912 0.6717 0.6717
0.4264 0.4264 0.3453 0.3453 0.3865 0.3865 0.3747 0.1308 0.2483 0.2293
0.2218 0.1985 0.1869 0.1869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.69416952
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401826.90539573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.08481029
PAW double counting = 63327.41253625 -61705.76617916
entropy T*S EENTRO = -0.01657312
eigenvalues EBANDS = -2492.58797448
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.00104421 eV
energy without entropy = -408.98447109 energy(sigma->0) = -408.99551984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12977
total energy-change (2. order) :-0.3193153E+00 (-0.8379106E-02)
number of electron 674.0000011 magnetization 11.3375036
augmentation part 200.4600008 magnetization 9.2729245
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.293185 electrons x Angstroem
Tr[quadrupol] -14430.165424
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002515 eV
added-field ion interaction 25.339116 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77597E+00 rms(broyden)= 0.77596E+00
rms(prec ) = 0.82685E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9782
8.7798 2.3085 1.6759 1.6759 1.1927 1.1927 0.6992 0.6992 0.7461 0.7461
0.6268 0.6040 0.3452 0.3452 0.4165 0.3916 0.3916 0.1308 0.2708 0.2472
0.2224 0.1989 0.1880 0.1880 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.98882683
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401834.08610860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.88307276
PAW double counting = 63301.17928583 -61679.42888880
entropy T*S EENTRO = -0.00899726
eigenvalues EBANDS = -2488.93111249
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.32035952 eV
energy without entropy = -409.31136227 energy(sigma->0) = -409.31736044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15348
total energy-change (2. order) :-0.6671158E+00 (-0.3156291E-01)
number of electron 674.0000011 magnetization 7.2305633
augmentation part 200.3951568 magnetization 6.0270739
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.002666 electrons x Angstroem
Tr[quadrupol] -14431.286581
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.142905 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76201E+00 rms(broyden)= 0.76201E+00
rms(prec ) = 0.81575E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1199
12.5750 2.1443 1.8773 1.8773 1.2500 1.2500 0.9153 0.6997 0.6997 0.7533
0.7533 0.4743 0.4743 0.3452 0.3452 0.3812 0.3812 0.3231 0.1308 0.2483
0.2536 0.2225 0.1991 0.1881 0.1867 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.50932048
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401861.29095765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.14521381
PAW double counting = 63236.06427403 -61614.10873857
entropy T*S EENTRO = 0.00318952
eigenvalues EBANDS = -2436.39333910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.98747529 eV
energy without entropy = -409.99066480 energy(sigma->0) = -409.98853846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14565
total energy-change (2. order) :-0.3246669E+00 (-0.2265674E-01)
number of electron 674.0000011 magnetization 6.5831985
augmentation part 200.0149863 magnetization 5.4495863
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.142776 electrons x Angstroem
Tr[quadrupol] -14433.178927
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000596 eV
added-field ion interaction -10.635763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83804E+00 rms(broyden)= 0.83748E+00
rms(prec ) = 0.85159E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1542
14.1039 2.2134 1.8116 1.8116 1.3913 1.3913 0.9143 0.7001 0.7001 0.6640
0.6640 0.5802 0.5802 0.3454 0.3454 0.3839 0.3839 0.3064 0.3064 0.1308
0.2466 0.2243 0.2243 0.1988 0.1875 0.1875 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.01586569
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401895.91849650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.46464416
PAW double counting = 63217.94437551 -61596.27393956
entropy T*S EENTRO = 0.00750314
eigenvalues EBANDS = -2390.63565686
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.31214221 eV
energy without entropy = -410.31964536 energy(sigma->0) = -410.31464326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13203
total energy-change (2. order) :-0.1130088E+01 (-0.1568767E-01)
number of electron 674.0000011 magnetization 6.3533769
augmentation part 199.9709885 magnetization 5.2462052
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.212025 electrons x Angstroem
Tr[quadrupol] -14433.760845
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001315 eV
added-field ion interaction -10.100858 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66124E+00 rms(broyden)= 0.66109E+00
rms(prec ) = 0.67709E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1687
15.0127 2.2549 1.8126 1.8126 1.4718 1.4718 0.7020 0.7020 0.8231 0.6324
0.6324 0.7519 0.6571 0.3455 0.3455 0.3752 0.3752 0.3289 0.3289 0.1308
0.2895 0.2573 0.2467 0.2226 0.1989 0.1875 0.1870 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.55005268
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401900.83673632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.45289549
PAW double counting = 63180.18498773 -61558.27592284
entropy T*S EENTRO = 0.00774947
eigenvalues EBANDS = -2386.60881897
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.44223055 eV
energy without entropy = -411.44998002 energy(sigma->0) = -411.44481370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12299
total energy-change (2. order) :-0.4848827E+00 (-0.8213961E-02)
number of electron 674.0000011 magnetization 5.2773768
augmentation part 199.9796566 magnetization 4.1919718
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.211378 electrons x Angstroem
Tr[quadrupol] -14434.003941
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001307 eV
added-field ion interaction -7.547354 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49348E+00 rms(broyden)= 0.49346E+00
rms(prec ) = 0.50975E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2446
17.2749 2.2540 1.9092 1.9092 1.5849 1.5849 0.8447 0.8447 0.7044 0.7044
0.7341 0.7341 0.5660 0.5303 0.3454 0.3454 0.3688 0.3688 0.3662 0.3391
0.1308 0.2487 0.2502 0.2226 0.1994 0.1897 0.1859 0.1859 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.10356384
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401900.24626858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.00010190
PAW double counting = 63164.52105131 -61542.47804738
entropy T*S EENTRO = 0.00714463
eigenvalues EBANDS = -2389.91822123
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.92711330 eV
energy without entropy = -411.93425793 energy(sigma->0) = -411.92949484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13423
total energy-change (2. order) :-0.3411398E+00 (-0.1629735E-01)
number of electron 674.0000011 magnetization 3.7961811
augmentation part 199.9961421 magnetization 2.9086680
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.201126 electrons x Angstroem
Tr[quadrupol] -14434.377171
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001183 eV
added-field ion interaction -5.981129 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33390E+00 rms(broyden)= 0.33387E+00
rms(prec ) = 0.37952E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3120
19.6397 2.1222 2.0903 2.0903 1.5735 1.5735 0.9451 0.9451 0.7068 0.7068
0.7112 0.7112 0.5983 0.5983 0.5273 0.3454 0.3454 0.3683 0.3683 0.3160
0.3160 0.1308 0.2467 0.2467 0.2227 0.1988 0.1873 0.1873 0.1726 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.66991300
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401896.48018272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60627391
PAW double counting = 63177.76185054 -61555.81894280
entropy T*S EENTRO = 0.00727219
eigenvalues EBANDS = -2395.09799942
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.26825309 eV
energy without entropy = -412.27552528 energy(sigma->0) = -412.27067716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12280
total energy-change (2. order) : 0.1241251E-03 (-0.4167612E-02)
number of electron 674.0000011 magnetization 2.1732026
augmentation part 200.0237341 magnetization 1.5774247
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.180643 electrons x Angstroem
Tr[quadrupol] -14434.254496
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000955 eV
added-field ion interaction -10.761728 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30794E+00 rms(broyden)= 0.30793E+00
rms(prec ) = 0.36493E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3647
21.6210 2.2959 2.2959 1.9668 1.5378 1.5378 1.0796 1.0796 0.7189 0.7189
0.7282 0.7282 0.7027 0.5852 0.5852 0.3454 0.3454 0.3681 0.3681 0.3324
0.3324 0.1308 0.2759 0.2458 0.2458 0.2226 0.1988 0.1873 0.1873 0.1701
0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.88954303
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401884.20803575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.53858862
PAW double counting = 63216.04759661 -61594.44396846
entropy T*S EENTRO = 0.00712956
eigenvalues EBANDS = -2402.18254479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.26812897 eV
energy without entropy = -412.27525853 energy(sigma->0) = -412.27050549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11733
total energy-change (2. order) :-0.3320954E-01 (-0.3178153E-02)
number of electron 674.0000011 magnetization 1.3531173
augmentation part 200.0661497 magnetization 1.0645744
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.203127 electrons x Angstroem
Tr[quadrupol] -14433.962260
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001207 eV
added-field ion interaction -8.464860 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28031E+00 rms(broyden)= 0.28031E+00
rms(prec ) = 0.31252E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3940
22.8430 2.5478 2.5478 1.7074 1.5428 1.5428 1.2134 1.2134 0.7094 0.7094
0.7397 0.7397 0.7145 0.6553 0.6553 0.4391 0.3454 0.3454 0.3679 0.3679
0.3302 0.3302 0.1308 0.2504 0.2504 0.2227 0.2383 0.1988 0.1873 0.1873
0.1691 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.18615811
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401865.58816805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.40560106
PAW double counting = 63247.41674733 -61626.17062478
entropy T*S EENTRO = 0.00513708
eigenvalues EBANDS = -2422.63975147
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.30133851 eV
energy without entropy = -412.30647559 energy(sigma->0) = -412.30305087
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11277
total energy-change (2. order) :-0.2866434E+00 (-0.2173316E-02)
number of electron 674.0000011 magnetization 1.0808393
augmentation part 200.1012921 magnetization 0.9817534
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.140386 electrons x Angstroem
Tr[quadrupol] -14433.292062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000577 eV
added-field ion interaction -8.363440 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24542E+00 rms(broyden)= 0.24542E+00
rms(prec ) = 0.27864E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4115
23.6678 2.7737 2.7737 1.5525 1.5525 1.5051 1.3817 1.3817 0.7089 0.7089
0.7265 0.7265 0.7548 0.7548 0.6834 0.4980 0.3454 0.3454 0.3671 0.3671
0.3522 0.3522 0.3067 0.1308 0.2504 0.2467 0.2225 0.2333 0.1989 0.1873
0.1873 0.1688 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.28820871
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401843.55011993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.00342744
PAW double counting = 63290.18040935 -61669.32488292
entropy T*S EENTRO = 0.00536165
eigenvalues EBANDS = -2444.27394841
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.58798191 eV
energy without entropy = -412.59334355 energy(sigma->0) = -412.58976912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11515
total energy-change (2. order) :-0.4704987E+00 (-0.2330830E-02)
number of electron 674.0000011 magnetization 0.8713381
augmentation part 200.1321011 magnetization 0.8337019
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.056736 electrons x Angstroem
Tr[quadrupol] -14432.331576
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000094 eV
added-field ion interaction -3.718596 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19374E+00 rms(broyden)= 0.19374E+00
rms(prec ) = 0.23216E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4105
24.2783 2.8530 2.8530 1.5570 1.5570 1.5205 1.4675 1.4675 0.8051 0.8051
0.7100 0.7100 0.7238 0.7238 0.6349 0.4763 0.4763 0.3454 0.3454 0.3665
0.3665 0.3337 0.3337 0.1308 0.2705 0.2438 0.2438 0.2231 0.2251 0.1988
0.1873 0.1873 0.1688 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.93353534
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401815.42393236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.41272619
PAW double counting = 63329.30878934 -61708.74752584
entropy T*S EENTRO = 0.00366141
eigenvalues EBANDS = -2476.62929688
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.05848059 eV
energy without entropy = -413.06214200 energy(sigma->0) = -413.05970106
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10804
total energy-change (2. order) :-0.2338253E+00 (-0.9328185E-03)
number of electron 674.0000011 magnetization 0.4756710
augmentation part 200.1526539 magnetization 0.4798390
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.013002 electrons x Angstroem
Tr[quadrupol] -14431.726246
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.852153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16759E+00 rms(broyden)= 0.16758E+00
rms(prec ) = 0.20352E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4113
24.8829 2.8657 2.8657 1.5627 1.5627 1.5940 1.5493 1.5493 0.8941 0.8941
0.7127 0.7127 0.7198 0.7198 0.5735 0.5735 0.5726 0.3454 0.3454 0.3682
0.3682 0.3474 0.3474 0.1308 0.3000 0.2490 0.2490 0.2226 0.2319 0.1989
0.1873 0.1873 0.1669 0.1684 0.1775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.80006760
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401796.98804926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.10182465
PAW double counting = 63341.36546474 -61720.89855914
entropy T*S EENTRO = 0.00337622
eigenvalues EBANDS = -2497.75999291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.29230589 eV
energy without entropy = -413.29568211 energy(sigma->0) = -413.29343130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11188
total energy-change (2. order) :-0.2215704E+00 (-0.1087578E-02)
number of electron 674.0000011 magnetization 0.3975655
augmentation part 200.1954904 magnetization 0.4930454
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.048104 electrons x Angstroem
Tr[quadrupol] -14430.820683
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000068 eV
added-field ion interaction 3.152826 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15427E+00 rms(broyden)= 0.15426E+00
rms(prec ) = 0.18576E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3989
24.9151 2.8916 2.8916 1.5686 1.5686 1.7103 1.5612 1.5612 1.0231 1.0231
0.7148 0.7148 0.7165 0.7165 0.6093 0.6093 0.5884 0.4397 0.3454 0.3454
0.3691 0.3691 0.3239 0.3239 0.1308 0.2983 0.2501 0.2475 0.2225 0.2329
0.1989 0.1873 0.1873 0.1686 0.1680 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.80498359
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401769.72022451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.77036731
PAW double counting = 63345.91313531 -61725.50799778
entropy T*S EENTRO = 0.00237839
eigenvalues EBANDS = -2528.86008079
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.51387627 eV
energy without entropy = -413.51625466 energy(sigma->0) = -413.51466907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10964
total energy-change (2. order) :-0.1480056E+00 (-0.7970492E-03)
number of electron 674.0000011 magnetization 0.4644358
augmentation part 200.2689301 magnetization 0.6886834
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.099958 electrons x Angstroem
Tr[quadrupol] -14429.977773
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000292 eV
added-field ion interaction 6.253159 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18913E+00 rms(broyden)= 0.18901E+00
rms(prec ) = 0.21901E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3731
24.8297 2.9426 2.9426 1.5803 1.5803 1.6650 1.5432 1.5432 1.0953 1.0953
0.7156 0.7156 0.7114 0.7114 0.6120 0.6120 0.5777 0.5008 0.3454 0.3454
0.3682 0.3682 0.3333 0.3333 0.3167 0.1308 0.2689 0.2457 0.2457 0.2226
0.2330 0.1989 0.1873 0.1873 0.1692 0.1661 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.90509242
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401747.57501767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.54098948
PAW double counting = 63347.74365652 -61727.36389223
entropy T*S EENTRO = 0.00179270
eigenvalues EBANDS = -2553.99806526
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.66188184 eV
energy without entropy = -413.66367454 energy(sigma->0) = -413.66247940
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10840
total energy-change (2. order) :-0.1447524E-01 (-0.5215720E-03)
number of electron 674.0000011 magnetization 0.1559157
augmentation part 200.2799029 magnetization 0.4007592
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.117682 electrons x Angstroem
Tr[quadrupol] -14429.561834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000405 eV
added-field ion interaction 7.010825 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19024E+00 rms(broyden)= 0.19021E+00
rms(prec ) = 0.21715E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3780
25.1206 2.9321 2.9321 1.6214 1.6214 1.5057 1.5057 1.3625 1.3625 1.3643
0.8041 0.8041 0.7138 0.7138 0.7274 0.7274 0.5737 0.5737 0.5197 0.3454
0.3454 0.3672 0.3672 0.3510 0.3510 0.1308 0.3156 0.2770 0.2482 0.2482
0.2225 0.2326 0.1989 0.1873 0.1873 0.1689 0.1668 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.66264525
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401739.01314514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.46810677
PAW double counting = 63351.29344879 -61730.94931927
entropy T*S EENTRO = 0.00100422
eigenvalues EBANDS = -2563.22265991
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.67635707 eV
energy without entropy = -413.67736130 energy(sigma->0) = -413.67669182
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11567
total energy-change (2. order) :-0.6037323E-02 (-0.1275503E-02)
number of electron 674.0000011 magnetization 0.0175461
augmentation part 200.2805325 magnetization 0.3151814
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.122651 electrons x Angstroem
Tr[quadrupol] -14429.183422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000440 eV
added-field ion interaction 6.940937 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16758E+00 rms(broyden)= 0.16756E+00
rms(prec ) = 0.19041E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3824
25.1895 2.9157 2.9157 1.8962 1.8962 1.5890 1.5890 1.5518 1.5518 1.2826
0.8666 0.8666 0.7142 0.7142 0.7254 0.7254 0.5908 0.5908 0.5742 0.3454
0.3454 0.3675 0.3675 0.3566 0.3387 0.3387 0.1308 0.2959 0.2605 0.2461
0.2461 0.2226 0.2328 0.1989 0.1873 0.1873 0.1690 0.1667 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.59272231
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401730.32521886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.35974694
PAW double counting = 63347.16730144 -61726.87633584
entropy T*S EENTRO = 0.00123851
eigenvalues EBANDS = -2571.68541110
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.68239440 eV
energy without entropy = -413.68363291 energy(sigma->0) = -413.68280723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11402
total energy-change (2. order) :-0.2148970E-01 (-0.9570828E-03)
number of electron 674.0000011 magnetization 0.3667452
augmentation part 200.2647287 magnetization 0.6173550
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.133739 electrons x Angstroem
Tr[quadrupol] -14428.808699
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000523 eV
added-field ion interaction 7.568405 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16070E+00 rms(broyden)= 0.16068E+00
rms(prec ) = 0.17599E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3582
24.8466 2.9794 2.9794 1.9362 1.9362 1.5966 1.5966 1.5031 1.5031 1.4413
0.8748 0.8748 0.7147 0.7147 0.7239 0.7239 0.6245 0.5893 0.5893 0.3454
0.3454 0.3668 0.3668 0.3784 0.3702 0.3702 0.1308 0.3227 0.2981 0.2593
0.2475 0.2475 0.2225 0.2327 0.1989 0.1873 0.1873 0.1690 0.1668 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.22010713
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401722.18862285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.24273558
PAW double counting = 63337.83896667 -61717.57701902
entropy T*S EENTRO = 0.00210386
eigenvalues EBANDS = -2580.32571768
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.70388409 eV
energy without entropy = -413.70598796 energy(sigma->0) = -413.70458538
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10721
total energy-change (2. order) :-0.3719435E-01 (-0.1829182E-03)
number of electron 674.0000011 magnetization 0.5923418
augmentation part 200.2285854 magnetization 0.6721363
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.151160 electrons x Angstroem
Tr[quadrupol] -14428.485078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000668 eV
added-field ion interaction 8.554297 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16122E+00 rms(broyden)= 0.16116E+00
rms(prec ) = 0.16840E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3391
24.8459 3.0642 3.0642 1.8527 1.8527 1.6163 1.6163 1.5071 1.3308 1.3308
0.8892 0.8892 0.7208 0.7208 0.7243 0.7243 0.7137 0.7137 0.5575 0.5288
0.5288 0.3454 0.3454 0.3673 0.3673 0.3423 0.3423 0.1308 0.3182 0.2772
0.2529 0.2481 0.2453 0.2226 0.2327 0.1989 0.1873 0.1873 0.1690 0.1668
0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.20585371
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401717.29519709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.18378314
PAW double counting = 63336.40761687 -61716.13750327
entropy T*S EENTRO = 0.00272883
eigenvalues EBANDS = -2586.19192285
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.74107845 eV
energy without entropy = -413.74380728 energy(sigma->0) = -413.74198806
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11130
total energy-change (2. order) :-0.4924152E-01 (-0.4233331E-03)
number of electron 674.0000011 magnetization 0.3394594
augmentation part 200.2156450 magnetization 0.3350832
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.172007 electrons x Angstroem
Tr[quadrupol] -14427.946399
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000866 eV
added-field ion interaction 7.167986 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12937E+00 rms(broyden)= 0.12934E+00
rms(prec ) = 0.13254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3369
25.1055 3.5130 2.6523 2.0770 2.0770 1.6078 1.6078 1.3548 1.3548 1.3070
0.9865 0.9865 0.7372 0.7372 0.7122 0.7122 0.7548 0.7548 0.5815 0.5815
0.5165 0.3454 0.3454 0.3673 0.3673 0.3417 0.3417 0.3389 0.1308 0.3015
0.2799 0.2505 0.2468 0.2442 0.2225 0.2327 0.1989 0.1873 0.1873 0.1690
0.1668 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.81934633
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401709.10708185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.12270549
PAW double counting = 63339.58929274 -61719.31494916
entropy T*S EENTRO = 0.00206352
eigenvalues EBANDS = -2592.98525924
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.79031997 eV
energy without entropy = -413.79238349 energy(sigma->0) = -413.79100781
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11540
total energy-change (2. order) :-0.5319975E-01 (-0.3290058E-03)
number of electron 674.0000011 magnetization 0.2578925
augmentation part 200.2224158 magnetization 0.2965581
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.193751 electrons x Angstroem
Tr[quadrupol] -14427.493390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001098 eV
added-field ion interaction 8.074137 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99775E-01 rms(broyden)= 0.99767E-01
rms(prec ) = 0.10241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3390
25.1712 3.9271 2.4469 2.2582 2.2582 1.6141 1.6141 1.3471 1.3152 1.3152
1.1416 1.1416 0.7129 0.7129 0.7308 0.7308 0.7779 0.7779 0.5918 0.5918
0.5534 0.3454 0.3454 0.3670 0.3670 0.3791 0.3791 0.3447 0.3447 0.1308
0.3034 0.2715 0.2492 0.2492 0.2225 0.2403 0.2328 0.1989 0.1873 0.1873
0.1690 0.1668 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.72526393
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401697.70644505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.03346978
PAW double counting = 63338.83737485 -61718.56555705
entropy T*S EENTRO = 0.00197234
eigenvalues EBANDS = -2605.25316073
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.84351972 eV
energy without entropy = -413.84549206 energy(sigma->0) = -413.84417717
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11413
total energy-change (2. order) :-0.4767060E-01 (-0.2148774E-03)
number of electron 674.0000011 magnetization 0.4648256
augmentation part 200.2387006 magnetization 0.5261247
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.226761 electrons x Angstroem
Tr[quadrupol] -14426.862035
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001504 eV
added-field ion interaction 8.096620 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75042E-01 rms(broyden)= 0.75038E-01
rms(prec ) = 0.80040E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3514
25.0658 4.3375 2.5378 2.4221 2.4221 1.6402 1.6402 1.6657 1.2040 1.2040
1.2054 1.2054 0.7136 0.7136 0.7277 0.7277 0.7976 0.7633 0.7633 0.6322
0.5880 0.5880 0.4757 0.3454 0.3454 0.3672 0.3672 0.3485 0.3485 0.3306
0.1308 0.2969 0.2715 0.2490 0.2490 0.2225 0.2400 0.2328 0.1989 0.1873
0.1873 0.1690 0.1668 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.74734154
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401685.57384578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.96392516
PAW double counting = 63338.82234783 -61718.54405801
entropy T*S EENTRO = 0.00227811
eigenvalues EBANDS = -2617.39274139
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.89119032 eV
energy without entropy = -413.89346843 energy(sigma->0) = -413.89194969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13208
total energy-change (2. order) :-0.9400458E-01 (-0.7053657E-03)
number of electron 674.0000011 magnetization 0.2292769
augmentation part 200.2510767 magnetization 0.2147276
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.295430 electrons x Angstroem
Tr[quadrupol] -14425.473594
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002553 eV
added-field ion interaction 8.785562 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55777E-01 rms(broyden)= 0.55749E-01
rms(prec ) = 0.60317E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3551
25.2701 3.2362 2.3521 2.3521 2.3266 1.5474 1.5474 1.2900 1.2900 1.1263
1.1263 0.7136 0.7136 0.7533 0.7533 0.5906 0.5906 0.3666 0.3666 0.4696
0.4696 0.4095 0.4095 0.3922 0.3544 0.3332 0.1447 0.3107 0.2906 0.1696
0.1653 0.1663 0.1851 0.1889 0.2004 0.2733 0.2469 0.2424 0.2321 0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.43523382
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401661.27657980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.83446322
PAW double counting = 63342.13324058 -61721.83635326
entropy T*S EENTRO = 0.00204033
eigenvalues EBANDS = -2642.36080200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.98519490 eV
energy without entropy = -413.98723523 energy(sigma->0) = -413.98587501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12067
total energy-change (2. order) :-0.2418973E-01 (-0.2485774E-03)
number of electron 674.0000011 magnetization 0.0972938
augmentation part 200.2337525 magnetization 0.1170570
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.282259 electrons x Angstroem
Tr[quadrupol] -14425.384425
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002331 eV
added-field ion interaction 7.551711 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43732E-01 rms(broyden)= 0.43717E-01
rms(prec ) = 0.45362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3673
25.3307 3.6699 2.7662 2.3741 2.3741 1.5410 1.5410 1.3184 1.3184 1.2858
1.2858 0.7017 0.7017 0.7712 0.7712 0.5736 0.5736 0.5091 0.5091 0.4908
0.3660 0.3660 0.4287 0.4287 0.3508 0.3508 0.1440 0.3280 0.1696 0.1653
0.1663 0.1847 0.1888 0.2001 0.2946 0.2890 0.2709 0.2440 0.2440 0.2381
0.2321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.20160613
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401661.97987872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.81739857
PAW double counting = 63341.18483468 -61720.88584715
entropy T*S EENTRO = 0.00168069
eigenvalues EBANDS = -2640.43274104
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.00938463 eV
energy without entropy = -414.01106532 energy(sigma->0) = -414.00994486
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12275
total energy-change (2. order) :-0.5545584E-01 (-0.3000674E-03)
number of electron 674.0000011 magnetization 0.1074458
augmentation part 200.2266933 magnetization 0.1364734
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.296292 electrons x Angstroem
Tr[quadrupol] -14424.786754
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002568 eV
added-field ion interaction 6.159127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41049E-01 rms(broyden)= 0.41042E-01
rms(prec ) = 0.42090E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3857
25.3888 4.9658 2.9225 2.2679 2.2679 1.5420 1.5420 1.3235 1.3235 1.4623
1.4623 0.6997 0.6997 0.7751 0.7751 0.5463 0.5463 0.5783 0.5783 0.5252
0.3558 0.3558 0.4404 0.4404 0.4045 0.3488 0.3428 0.1450 0.3097 0.2941
0.1696 0.1653 0.1663 0.1846 0.1889 0.2000 0.2750 0.2603 0.2442 0.2442
0.2381 0.2321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.80878450
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401653.65268122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.73974728
PAW double counting = 63339.19032757 -61718.88617068
entropy T*S EENTRO = 0.00162746
eigenvalues EBANDS = -2647.35003759
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.06484047 eV
energy without entropy = -414.06646793 energy(sigma->0) = -414.06538296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12594
total energy-change (2. order) :-0.7567768E-01 (-0.3893227E-03)
number of electron 674.0000011 magnetization 0.1714883
augmentation part 200.2268342 magnetization 0.1794983
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.319124 electrons x Angstroem
Tr[quadrupol] -14424.152665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002979 eV
added-field ion interaction 6.633737 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25163E-01 rms(broyden)= 0.25158E-01
rms(prec ) = 0.26490E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4168
25.4462 6.5054 3.0006 2.2767 2.2767 1.5299 1.5299 1.9100 1.3215 1.3215
1.1712 1.1712 0.7041 0.7041 0.7227 0.7227 0.5610 0.5610 0.5333 0.5333
0.4880 0.3542 0.3542 0.4318 0.4318 0.3754 0.3478 0.3358 0.1488 0.3069
0.2908 0.1698 0.1653 0.1663 0.1845 0.1890 0.2000 0.2728 0.2320 0.2376
0.2444 0.2444 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.28298309
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401643.37037547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.65503225
PAW double counting = 63338.34085607 -61718.01994872
entropy T*S EENTRO = 0.00141393
eigenvalues EBANDS = -2658.11404153
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.14051816 eV
energy without entropy = -414.14193209 energy(sigma->0) = -414.14098947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12829
total energy-change (2. order) :-0.6814598E-01 (-0.3801097E-03)
number of electron 674.0000011 magnetization 0.1794588
augmentation part 200.2274124 magnetization 0.1561616
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.330151 electrons x Angstroem
Tr[quadrupol] -14423.721421
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003189 eV
added-field ion interaction 6.862957 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14970E-01 rms(broyden)= 0.14948E-01
rms(prec ) = 0.15960E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4415
25.4587 7.9554 3.0299 2.2966 2.2966 2.0880 1.5277 1.5277 1.3140 1.3140
1.3035 1.3035 0.7158 0.7158 0.7574 0.7574 0.5679 0.5679 0.5613 0.5613
0.3586 0.3586 0.4745 0.4745 0.4034 0.4034 0.3560 0.3342 0.3342 0.3058
0.2960 0.1574 0.1712 0.1650 0.1661 0.1839 0.1886 0.2000 0.2728 0.2315
0.2374 0.2460 0.2460 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.51199317
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401636.85936512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.59011544
PAW double counting = 63339.53343722 -61719.20662733
entropy T*S EENTRO = 0.00131780
eigenvalues EBANDS = -2664.86309752
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.20866413 eV
energy without entropy = -414.20998193 energy(sigma->0) = -414.20910340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11970
total energy-change (2. order) :-0.4742392E-01 (-0.1583276E-03)
number of electron 674.0000011 magnetization 0.1425144
augmentation part 200.2257883 magnetization 0.1071240
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.329501 electrons x Angstroem
Tr[quadrupol] -14424.066121
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003176 eV
added-field ion interaction 17.663626 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12744E-01 rms(broyden)= 0.12734E-01
rms(prec ) = 0.13390E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3831
23.3528 7.4438 2.5628 1.7824 1.7824 1.4005 1.4005 1.4560 1.0502 1.0502
1.0761 1.0761 0.7362 0.7362 0.6792 0.6792 0.5554 0.5554 0.4463 0.4463
0.1091 0.3591 0.3591 0.3604 0.1659 0.1667 0.1705 0.1884 0.1884 0.2009
0.3169 0.3169 0.3171 0.3063 0.3017 0.2692 0.2274 0.2380 0.2505 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.31267547
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401634.21292078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.54433714
PAW double counting = 63339.94403612 -61719.61961526
entropy T*S EENTRO = 0.00118897
eigenvalues EBANDS = -2678.30935192
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.25608806 eV
energy without entropy = -414.25727703 energy(sigma->0) = -414.25648438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11597
total energy-change (2. order) :-0.4314540E-01 (-0.8727670E-04)
number of electron 674.0000011 magnetization 0.1161974
augmentation part 200.2235720 magnetization 0.0839376
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.322042 electrons x Angstroem
Tr[quadrupol] -14424.230372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003034 eV
added-field ion interaction 22.068053 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12023E-01 rms(broyden)= 0.12021E-01
rms(prec ) = 0.14705E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3853
23.8061 7.7567 2.6012 1.7813 1.7813 1.3829 1.3829 1.3798 1.1917 1.1917
1.0531 1.0531 0.7254 0.7254 0.8191 0.6555 0.5639 0.5639 0.4904 0.1067
0.4329 0.4329 0.3606 0.3606 0.3578 0.1658 0.1667 0.1706 0.1884 0.1884
0.2008 0.3169 0.3169 0.3064 0.3024 0.2873 0.2692 0.2278 0.2505 0.2380
0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.71724474
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401633.21995615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.49969200
PAW double counting = 63338.79641168 -61718.47358963
entropy T*S EENTRO = 0.00119056
eigenvalues EBANDS = -2683.70378887
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.29923346 eV
energy without entropy = -414.30042402 energy(sigma->0) = -414.29963031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10044
total energy-change (2. order) :-0.1815103E-01 (-0.1911583E-04)
number of electron 674.0000011 magnetization 0.0537995
augmentation part 200.2227566 magnetization 0.0271093
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.317923 electrons x Angstroem
Tr[quadrupol] -14424.335213
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002957 eV
added-field ion interaction 23.682909 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88032E-02 rms(broyden)= 0.88020E-02
rms(prec ) = 0.10205E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3885
24.0937 8.0757 2.6117 1.8113 1.8113 1.3768 1.3768 1.4457 1.4457 1.0424
1.0424 1.0273 1.0273 0.7346 0.7346 0.6462 0.6462 0.5464 0.5464 0.1051
0.4346 0.4346 0.3677 0.3677 0.3997 0.3380 0.3179 0.3179 0.1659 0.1668
0.1701 0.1884 0.1884 0.2019 0.3064 0.3021 0.2276 0.2728 0.2684 0.2381
0.2496 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.33217784
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401633.78008272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.48406120
PAW double counting = 63338.39717207 -61718.07943570
entropy T*S EENTRO = 0.00116515
eigenvalues EBANDS = -2684.75600453
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.31738449 eV
energy without entropy = -414.31854964 energy(sigma->0) = -414.31777287
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10040
total energy-change (2. order) :-0.1875353E-01 (-0.2106158E-04)
number of electron 674.0000011 magnetization 0.0049830
augmentation part 200.2227221 magnetization -0.0083460
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.312595 electrons x Angstroem
Tr[quadrupol] -14424.355561
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002859 eV
added-field ion interaction 23.286029 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56524E-02 rms(broyden)= 0.56517E-02
rms(prec ) = 0.60708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3859
24.0888 8.4877 2.5957 1.9862 1.3798 1.3798 1.6192 1.5405 1.3840 1.0470
1.0470 1.1647 1.1647 0.7298 0.7298 0.6607 0.6607 0.5825 0.5825 0.5047
0.4607 0.4607 0.0954 0.3655 0.3655 0.3573 0.3573 0.1659 0.1670 0.1695
0.1881 0.1889 0.2010 0.3179 0.3025 0.3025 0.3073 0.2274 0.2684 0.2586
0.2381 0.2494 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.93539621
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401634.45227956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.46842527
PAW double counting = 63337.43033801 -61717.11373750
entropy T*S EENTRO = 0.00118229
eigenvalues EBANDS = -2683.68902494
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.33613801 eV
energy without entropy = -414.33732031 energy(sigma->0) = -414.33653211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9635
total energy-change (2. order) :-0.1083633E-01 (-0.1300220E-04)
number of electron 674.0000011 magnetization -0.0280349
augmentation part 200.2219819 magnetization -0.0305770
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.306628 electrons x Angstroem
Tr[quadrupol] -14424.349756
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002751 eV
added-field ion interaction 21.926636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41803E-02 rms(broyden)= 0.41795E-02
rms(prec ) = 0.44209E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3926
24.0822 9.0586 2.5035 2.3117 1.3836 1.3836 1.6422 1.6422 1.3739 1.3739
1.0612 1.0612 1.1159 0.7238 0.7238 0.7192 0.6912 0.6912 0.5559 0.5559
0.4723 0.4723 0.0943 0.3629 0.3629 0.3833 0.3833 0.1659 0.1670 0.1695
0.1876 0.1894 0.2011 0.3068 0.3068 0.3141 0.3058 0.2957 0.2680 0.2274
0.2545 0.2381 0.2483 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.57611074
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401635.50161004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.45996962
PAW double counting = 63336.36522017 -61716.04582400
entropy T*S EENTRO = 0.00116644
eigenvalues EBANDS = -2681.28556947
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.34697434 eV
energy without entropy = -414.34814078 energy(sigma->0) = -414.34736315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9309
total energy-change (2. order) :-0.6276952E-02 (-0.1172342E-04)
number of electron 674.0000011 magnetization -0.0274375
augmentation part 200.2216347 magnetization -0.0221095
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.301558 electrons x Angstroem
Tr[quadrupol] -14424.339126
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002660 eV
added-field ion interaction 20.664390 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42990E-02 rms(broyden)= 0.42982E-02
rms(prec ) = 0.44692E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1537
12.7379 8.7042 2.6955 2.1199 1.8987 1.3811 1.3811 1.4578 1.1339 1.0672
0.8644 0.8644 0.8701 0.7325 0.6213 0.6213 0.6077 0.0770 0.4487 0.4487
0.4185 0.4185 0.3539 0.3539 0.3414 0.1659 0.1666 0.1695 0.1854 0.2044
0.3029 0.2958 0.2958 0.2754 0.2265 0.2603 0.2529 0.2458 0.2397 0.2397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.31395512
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401636.34868673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.45545141
PAW double counting = 63335.49653192 -61715.17245061
entropy T*S EENTRO = 0.00115843
eigenvalues EBANDS = -2679.18277304
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.35325129 eV
energy without entropy = -414.35440973 energy(sigma->0) = -414.35363744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8590
total energy-change (2. order) :-0.2373913E-02 (-0.6740385E-05)
number of electron 674.0000011 magnetization -0.0243373
augmentation part 200.2226582 magnetization -0.0198142
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.300036 electrons x Angstroem
Tr[quadrupol] -14424.295004
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002634 eV
added-field ion interaction 19.664853 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26622E-02 rms(broyden)= 0.26607E-02
rms(prec ) = 0.28663E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1617
12.7680 9.2923 2.8179 2.2226 1.8651 1.3792 1.3792 1.4577 1.1251 1.1251
0.9994 0.8442 0.8442 0.7755 0.7755 0.5586 0.5586 0.5253 0.0785 0.4208
0.4208 0.4175 0.4175 0.3550 0.3550 0.1659 0.1665 0.1695 0.1853 0.3310
0.2039 0.3030 0.2953 0.2953 0.2266 0.2737 0.2600 0.2395 0.2395 0.2496
0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.31444460
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401636.43231557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.45470514
PAW double counting = 63335.43348019 -61715.10632399
entropy T*S EENTRO = 0.00115601
eigenvalues EBANDS = -2678.10433379
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.35562520 eV
energy without entropy = -414.35678121 energy(sigma->0) = -414.35601054
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7554
total energy-change (2. order) :-0.1162843E-02 (-0.2659304E-05)
number of electron 674.0000011 magnetization -0.0210462
augmentation part 200.2223311 magnetization -0.0169079
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.297967 electrons x Angstroem
Tr[quadrupol] -14424.266083
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002597 eV
added-field ion interaction 18.640237 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26562E-02 rms(broyden)= 0.26559E-02
rms(prec ) = 0.27733E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1727
13.0989 9.6541 2.8619 2.2092 1.8335 1.3787 1.3787 1.4021 1.2696 1.2696
1.0056 0.9117 0.9117 0.8036 0.8036 0.5842 0.5842 0.5624 0.0696 0.4515
0.4515 0.4518 0.3925 0.3492 0.3492 0.3737 0.1659 0.1665 0.1695 0.1854
0.2032 0.3162 0.2975 0.2975 0.3023 0.2266 0.2737 0.2620 0.2387 0.2400
0.2476 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.28986496
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401636.89316182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.45430506
PAW double counting = 63335.35861975 -61715.03136292
entropy T*S EENTRO = 0.00115738
eigenvalues EBANDS = -2676.61977266
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.35678805 eV
energy without entropy = -414.35794543 energy(sigma->0) = -414.35717384
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7361
total energy-change (2. order) :-0.7112857E-03 (-0.2347061E-05)
number of electron 674.0000011 magnetization -0.0066803
augmentation part 200.2221867 magnetization -0.0031738
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.296137 electrons x Angstroem
Tr[quadrupol] -14424.240493
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002566 eV
added-field ion interaction 17.642170 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30229E-02 rms(broyden)= 0.30225E-02
rms(prec ) = 0.30622E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1780
13.1165 10.0420 2.9058 2.2482 1.3968 1.3968 1.7111 1.7111 1.5560 0.9525
0.9525 1.0088 1.0088 0.8152 0.7682 0.7007 0.5974 0.5974 0.0551 0.5289
0.4607 0.4607 0.3965 0.3965 0.3449 0.3449 0.1663 0.1659 0.1695 0.1854
0.2026 0.3356 0.3238 0.3120 0.2954 0.2954 0.2255 0.2629 0.2716 0.2387
0.2441 0.2403 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.29182993
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401637.36536712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.45374990
PAW double counting = 63335.39203049 -61715.06545215
entropy T*S EENTRO = 0.00116172
eigenvalues EBANDS = -2675.14901431
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.35749933 eV
energy without entropy = -414.35866105 energy(sigma->0) = -414.35788657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6726
total energy-change (2. order) :-0.2945415E-03 (-0.8662707E-06)
number of electron 674.0000011 magnetization 0.0002549
augmentation part 200.2221407 magnetization 0.0004562
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.294875 electrons x Angstroem
Tr[quadrupol] -14424.214507
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002544 eV
added-field ion interaction 16.687211 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20863E-02 rms(broyden)= 0.20859E-02
rms(prec ) = 0.21090E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1818
13.1194 10.2478 2.9204 2.2631 1.9470 1.9470 1.3934 1.3934 1.5027 0.9385
0.9385 0.9658 0.9658 0.9677 0.9677 0.6431 0.6431 0.0544 0.5567 0.5567
0.5179 0.5179 0.4381 0.3852 0.3852 0.3312 0.3312 0.1694 0.1663 0.1660
0.1854 0.2029 0.3252 0.3004 0.3004 0.3129 0.2987 0.2265 0.2631 0.2716
0.2387 0.2403 0.2456 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.33689240
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401637.79313696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.45458239
PAW double counting = 63335.54736791 -61715.21975680
entropy T*S EENTRO = 0.00115845
eigenvalues EBANDS = -2673.76846348
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.35779388 eV
energy without entropy = -414.35895233 energy(sigma->0) = -414.35818003
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5137
total energy-change (2. order) :-0.1487114E-03 (-0.4834863E-06)
number of electron 674.0000011 magnetization -0.0006397
augmentation part 200.2222141 magnetization -0.0021494
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.293956 electrons x Angstroem
Tr[quadrupol] -14424.181861
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002528 eV
added-field ion interaction 15.758167 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13145E-02 rms(broyden)= 0.13134E-02
rms(prec ) = 0.13334E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0445
10.4281 6.2395 2.5358 2.2536 1.8618 1.8618 1.2585 1.0851 1.0851 1.1198
0.8902 0.8902 0.8751 0.8751 0.6546 0.6546 0.5652 0.5652 0.5343 0.0565
0.3643 0.3643 0.3951 0.3758 0.1697 0.1667 0.1658 0.3300 0.3300 0.2448
0.2448 0.3103 0.2955 0.2785 0.2711 0.2318 0.2318 0.2294 0.2453 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.40786414
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401638.04163540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.45491340
PAW double counting = 63335.59991856 -61715.27165042
entropy T*S EENTRO = 0.00115718
eigenvalues EBANDS = -2672.59207226
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.35794259 eV
energy without entropy = -414.35909977 energy(sigma->0) = -414.35832831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5450
total energy-change (2. order) : 0.1024830E-04 (-0.5952012E-06)
number of electron 674.0000011 magnetization 0.0011998
augmentation part 200.2222876 magnetization -0.0005300
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.293036 electrons x Angstroem
Tr[quadrupol] -14424.190969
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002512 eV
added-field ion interaction 15.708862 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57723E-03 rms(broyden)= 0.57432E-03
rms(prec ) = 0.64954E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0527
10.4281 6.4064 2.6742 2.2705 1.8805 1.8805 1.6307 1.0898 1.0898 1.1066
0.8742 0.8742 0.8871 0.8871 0.6759 0.6331 0.6331 0.5861 0.5355 0.4789
0.4789 0.0572 0.4021 0.3750 0.3564 0.1698 0.1666 0.1658 0.3275 0.3168
0.3012 0.2963 0.2888 0.2711 0.2305 0.2305 0.2416 0.2416 0.2316 0.2410
0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.35857545
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401638.20256582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.45476410
PAW double counting = 63335.50592715 -61715.17715141
entropy T*S EENTRO = 0.00115568
eigenvalues EBANDS = -2672.38219970
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.35793234 eV
energy without entropy = -414.35908801 energy(sigma->0) = -414.35831756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4377
total energy-change (2. order) :-0.1573554E-03 (-0.2087086E-06)
number of electron 674.0000011 magnetization -0.0007462
augmentation part 200.2220955 magnetization -0.0026417
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.292323 electrons x Angstroem
Tr[quadrupol] -14423.761746
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002500 eV
added-field ion interaction 6.948792 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47012E-03 rms(broyden)= 0.46823E-03
rms(prec ) = 0.50744E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0635
10.4402 6.4131 2.9409 2.2731 2.0240 1.8209 1.8209 1.1034 1.1034 1.1501
0.9307 0.9307 0.9017 0.9017 0.8903 0.6648 0.6648 0.5657 0.5657 0.0583
0.5438 0.4299 0.4299 0.4017 0.1698 0.1665 0.1658 0.3662 0.3642 0.3229
0.3229 0.3035 0.2965 0.2861 0.2351 0.2351 0.2710 0.2364 0.2364 0.2319
0.2410 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.59851768
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401638.47670002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.45489195
PAW double counting = 63335.46539154 -61715.13679491
entropy T*S EENTRO = 0.00115665
eigenvalues EBANDS = -2663.34811479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.35808969 eV
energy without entropy = -414.35924634 energy(sigma->0) = -414.35847524
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4247
total energy-change (2. order) :-0.1434985E-03 (-0.1462687E-06)
number of electron 674.0000011 magnetization -0.0022988
augmentation part 200.2219029 magnetization -0.0034113
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.291149 electrons x Angstroem
Tr[quadrupol] -14423.598543
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002480 eV
added-field ion interaction 3.446170 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85343E-03 rms(broyden)= 0.85251E-03
rms(prec ) = 0.11101E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0713
10.5043 6.3798 3.5823 2.2247 2.0052 2.0052 1.7032 1.2394 1.0974 1.0974
1.0672 0.8869 0.8869 0.8907 0.8907 0.6976 0.6976 0.6039 0.6039 0.5884
0.0388 0.5101 0.4067 0.4067 0.4021 0.3495 0.3495 0.1698 0.1661 0.1658
0.3246 0.3246 0.2204 0.2204 0.3040 0.2964 0.2800 0.2706 0.2321 0.2432
0.2432 0.2402 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.09591557
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401638.69233270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.45484631
PAW double counting = 63335.37880893 -61715.05032803
entropy T*S EENTRO = 0.00115621
eigenvalues EBANDS = -2659.62986169
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.35823319 eV
energy without entropy = -414.35938940 energy(sigma->0) = -414.35861860
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3433
total energy-change (2. order) :-0.1414890E-03 (-0.8014086E-07)
number of electron 674.0000011 magnetization -0.0017575
augmentation part 200.2218838 magnetization -0.0021692
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.290584 electrons x Angstroem
Tr[quadrupol] -14423.563363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002470 eV
added-field ion interaction 2.572496 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79396E-03 rms(broyden)= 0.79315E-03
rms(prec ) = 0.99219E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0800
10.5007 6.3857 4.1128 2.1773 2.1773 1.9815 1.4052 1.4052 1.2371 1.2371
0.8850 0.8850 1.0658 0.9628 0.9628 0.7438 0.6911 0.6462 0.6462 0.5919
0.0391 0.4922 0.4564 0.4564 0.3948 0.3948 0.1698 0.1662 0.1658 0.3428
0.3327 0.3222 0.2223 0.2223 0.3073 0.2983 0.2503 0.2503 0.2789 0.2721
0.2648 0.2315 0.2421 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.22225119
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401638.83220743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.45495610
PAW double counting = 63335.34229357 -61715.01394957
entropy T*S EENTRO = 0.00115635
eigenvalues EBANDS = -2658.61643711
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.35837468 eV
energy without entropy = -414.35953103 energy(sigma->0) = -414.35876013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3271
total energy-change (2. order) :-0.1123426E-03 (-0.6422309E-07)
number of electron 674.0000011 magnetization -0.0039984
augmentation part 200.2219478 magnetization -0.0043512
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.290340 electrons x Angstroem
Tr[quadrupol] -14423.612311
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002466 eV
added-field ion interaction 3.436605 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61879E-03 rms(broyden)= 0.61776E-03
rms(prec ) = 0.69590E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0028
8.8059 4.6230 3.0467 2.1201 1.9766 1.6748 1.6748 1.2286 1.0534 1.0534
0.9709 0.9709 0.8315 0.8315 0.8105 0.7535 0.7021 0.0428 0.5967 0.5398
0.4926 0.4216 0.3964 0.1655 0.1693 0.2020 0.3497 0.3418 0.3328 0.2217
0.2373 0.2373 0.2924 0.2924 0.3044 0.2994 0.2472 0.2562 0.2696 0.2731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.08636383
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401638.90868797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.45509792
PAW double counting = 63335.36979293 -61715.04160964
entropy T*S EENTRO = 0.00115653
eigenvalues EBANDS = -2659.40416284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.35848702 eV
energy without entropy = -414.35964356 energy(sigma->0) = -414.35887253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3036
total energy-change (2. order) :-0.4549426E-04 (-0.3887590E-07)
number of electron 674.0000011 magnetization -0.0031001
augmentation part 200.2220947 magnetization -0.0027983
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.290122 electrons x Angstroem
Tr[quadrupol] -14423.658548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002462 eV
added-field ion interaction 4.299640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48187E-03 rms(broyden)= 0.48055E-03
rms(prec ) = 0.51549E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0103
8.9084 5.0470 3.0886 2.1945 1.9291 1.7393 1.7393 1.3282 1.0469 1.0469
1.0468 1.0468 0.8145 0.8145 0.7632 0.7632 0.7055 0.6428 0.0437 0.5414
0.4960 0.4522 0.3969 0.3859 0.1693 0.1655 0.1929 0.3407 0.3407 0.2167
0.2311 0.2311 0.3274 0.2468 0.2468 0.2706 0.2706 0.2945 0.2945 0.2990
0.3043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.94940299
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401638.91227888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.45504740
PAW double counting = 63335.32694911 -61714.99870080
entropy T*S EENTRO = 0.00115769
eigenvalues EBANDS = -2660.26367224
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.35853252 eV
energy without entropy = -414.35969021 energy(sigma->0) = -414.35891841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3361
total energy-change (2. order) :-0.5835744E-04 (-0.5541425E-07)
number of electron 674.0000011 magnetization -0.0016807
augmentation part 200.2221664 magnetization -0.0014769
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.289938 electrons x Angstroem
Tr[quadrupol] -14423.748728
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002459 eV
added-field ion interaction 6.027029 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33236E-03 rms(broyden)= 0.33046E-03
rms(prec ) = 0.34665E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0309
9.0771 5.7991 3.1203 2.3885 1.8933 1.8933 1.5083 1.5083 1.2063 1.0352
1.0352 1.0160 0.8420 0.8420 0.8132 0.7492 0.7492 0.6676 0.0442 0.5950
0.5434 0.4743 0.4048 0.3943 0.1653 0.1692 0.1847 0.3565 0.3396 0.3343
0.2138 0.2273 0.2273 0.2955 0.2955 0.3043 0.2995 0.2722 0.2722 0.2459
0.2483 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.67679544
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401638.93504868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.45507039
PAW double counting = 63335.32565046 -61714.99744081
entropy T*S EENTRO = 0.00116001
eigenvalues EBANDS = -2661.96833989
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.35859088 eV
energy without entropy = -414.35975088 energy(sigma->0) = -414.35897754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3688
total energy-change (2. order) :-0.5291670E-04 (-0.7831424E-07)
number of electron 674.0000011 magnetization -0.0012564
augmentation part 200.2222693 magnetization -0.0013191
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.289845 electrons x Angstroem
Tr[quadrupol] -14423.837754
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002458 eV
added-field ion interaction 7.754671 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14647E-03 rms(broyden)= 0.14188E-03
rms(prec ) = 0.15363E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0490
9.2507 6.1109 3.3338 2.5251 1.9522 1.9522 1.5862 1.5862 1.2399 1.0447
1.0447 0.9434 0.9434 0.8254 0.8254 0.8239 0.7684 0.7054 0.6341 0.0453
0.5458 0.5237 0.4722 0.4025 0.3881 0.1653 0.1693 0.1779 0.3578 0.2127
0.2127 0.3381 0.3317 0.2224 0.2304 0.3044 0.2996 0.2866 0.2866 0.2693
0.2731 0.2476 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.40443887
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401638.93103808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.45498591
PAW double counting = 63335.31292126 -61714.98459077
entropy T*S EENTRO = 0.00115789
eigenvalues EBANDS = -2663.70008108
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.35864379 eV
energy without entropy = -414.35980169 energy(sigma->0) = -414.35902976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2999
total energy-change (2. order) :-0.4294048E-04 (-0.3638813E-07)
number of electron 674.0000011 magnetization -0.0009675
augmentation part 200.2222902 magnetization -0.0010734
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.289801 electrons x Angstroem
Tr[quadrupol] -14423.881887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002457 eV
added-field ion interaction 8.618171 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11117E-03 rms(broyden)= 0.10554E-03
rms(prec ) = 0.12931E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0587
9.4702 6.3472 3.5072 2.6835 1.9342 1.9342 1.6500 1.6500 1.2411 1.0217
1.0217 1.0145 1.0145 0.8288 0.8288 0.7799 0.7799 0.7363 0.6831 0.0450
0.5947 0.5400 0.5052 0.4246 0.4008 0.1653 0.1694 0.1760 0.2080 0.2080
0.3538 0.3538 0.2185 0.3341 0.2319 0.2477 0.2463 0.2635 0.3173 0.2719
0.3030 0.3021 0.2906 0.2858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.26793910
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401638.91467240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.45478980
PAW double counting = 63335.30364186 -61714.97523305
entropy T*S EENTRO = 0.00115929
eigenvalues EBANDS = -2664.57987355
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.35868673 eV
energy without entropy = -414.35984602 energy(sigma->0) = -414.35907316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2788
total energy-change (2. order) :-0.3371679E-04 (-0.2566116E-07)
number of electron 674.0000011 magnetization -0.0006935
augmentation part 200.2222972 magnetization -0.0007840
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.289777 electrons x Angstroem
Tr[quadrupol] -14423.925785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002457 eV
added-field ion interaction 9.482025 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12352E-03 rms(broyden)= 0.11856E-03
rms(prec ) = 0.15397E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0339
7.7404 6.0020 3.2564 2.4639 1.8799 1.6606 1.6120 1.6120 1.0783 1.0783
1.0936 0.9764 0.9764 0.8379 0.6779 0.6779 0.6373 0.6373 0.0244 0.5605
0.4893 0.4520 0.4023 0.1652 0.1740 0.3751 0.3574 0.2021 0.3306 0.2234
0.2234 0.2296 0.3174 0.3012 0.2909 0.2909 0.2781 0.2739 0.2470 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.13179426
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401638.90296583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.45468503
PAW double counting = 63335.30799712 -61714.97960211
entropy T*S EENTRO = 0.00115878
eigenvalues EBANDS = -2665.45534991
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.35872045 eV
energy without entropy = -414.35987923 energy(sigma->0) = -414.35910671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2626
total energy-change (2. order) :-0.2647745E-04 (-0.2122001E-07)
number of electron 674.0000011 magnetization -0.0005037
augmentation part 200.2222831 magnetization -0.0005819
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.289732 electrons x Angstroem
Tr[quadrupol] -14423.925619
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002456 eV
added-field ion interaction 9.480576 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95595E-04 rms(broyden)= 0.89099E-04
rms(prec ) = 0.10185E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0508
7.9042 6.1778 3.6651 2.5585 1.9448 1.7128 1.7128 1.5242 1.1530 1.1530
1.1350 1.1076 0.9431 0.9063 0.6783 0.6783 0.6423 0.6423 0.0251 0.5602
0.5354 0.4705 0.4047 0.3957 0.1650 0.1739 0.1906 0.2237 0.2237 0.2291
0.3484 0.3369 0.3261 0.3261 0.2452 0.2470 0.2585 0.2738 0.3027 0.2855
0.2943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.13034603
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401638.89099698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.45460786
PAW double counting = 63335.30811608 -61714.97967792
entropy T*S EENTRO = 0.00115876
eigenvalues EBANDS = -2665.46586296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.35874693 eV
energy without entropy = -414.35990569 energy(sigma->0) = -414.35913318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2842
total energy-change (2. order) :-0.2408537E-04 (-0.2892004E-07)
number of electron 674.0000011 magnetization -0.0002505
augmentation part 200.2223040 magnetization -0.0003093
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.289773 electrons x Angstroem
Tr[quadrupol] -14423.968464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002457 eV
added-field ion interaction 10.346463 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92864E-04 rms(broyden)= 0.86154E-04
rms(prec ) = 0.10315E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0606
8.1337 6.5891 3.6984 2.6826 1.9448 1.7538 1.7538 1.4612 1.4612 1.1079
1.1079 1.1300 0.9332 0.9332 0.6736 0.6736 0.6813 0.6813 0.0326 0.5598
0.5598 0.4770 0.4035 0.3948 0.3607 0.3607 0.1650 0.1740 0.1820 0.2059
0.3339 0.3237 0.2250 0.2250 0.2293 0.3028 0.3028 0.2836 0.2739 0.2721
0.2471 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.99623153
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401638.85743646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.45450337
PAW double counting = 63335.31992995 -61714.99148199
entropy T*S EENTRO = 0.00115943
eigenvalues EBANDS = -2666.36523905
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.35877101 eV
energy without entropy = -414.35993044 energy(sigma->0) = -414.35915749
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2732
total energy-change (2. order) :-0.2649301E-04 (-0.2618895E-07)
number of electron 674.0000011 magnetization -0.0000798
augmentation part 200.2223020 magnetization -0.0001425
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.289718 electrons x Angstroem
Tr[quadrupol] -14423.968244
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002456 eV
added-field ion interaction 10.344511 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55359E-04 rms(broyden)= 0.43182E-04
rms(prec ) = 0.49332E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0805
8.6290 6.9388 3.7255 2.8283 2.0099 1.9429 1.6312 1.6312 1.5509 1.0505
1.0505 1.1062 0.9345 0.9345 0.6658 0.6658 0.7114 0.6814 0.6814 0.6220
0.0382 0.5417 0.4359 0.4014 0.3932 0.1649 0.1733 0.1733 0.1953 0.3541
0.2230 0.2230 0.2293 0.3408 0.3342 0.3216 0.3027 0.3027 0.2844 0.2689
0.2738 0.2470 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.99428053
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401638.84132225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.45442881
PAW double counting = 63335.31800634 -61714.98950294
entropy T*S EENTRO = 0.00115879
eigenvalues EBANDS = -2666.37940900
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.35879751 eV
energy without entropy = -414.35995629 energy(sigma->0) = -414.35918377
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2517
total energy-change (2. order) :-0.1778155E-04 (-0.1575963E-07)
number of electron 674.0000011 magnetization 0.0000068
augmentation part 200.2223068 magnetization -0.0000610
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.289679 electrons x Angstroem
Tr[quadrupol] -14423.968036
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002455 eV
added-field ion interaction 10.343119 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47275E-04 rms(broyden)= 0.32176E-04
rms(prec ) = 0.35884E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0994
9.0784 7.2530 3.7198 2.8727 2.2485 1.9425 1.6651 1.6651 1.5536 1.1404
1.1404 1.1093 0.9363 0.9363 0.8258 0.6664 0.6664 0.6866 0.6866 0.6326
0.0402 0.5472 0.4965 0.4364 0.4013 0.3862 0.1648 0.1729 0.1729 0.3669
0.1925 0.3403 0.2214 0.2214 0.2308 0.3267 0.2471 0.2488 0.3151 0.2685
0.2739 0.2831 0.3025 0.2925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.99288975
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401638.82864811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.45438658
PAW double counting = 63335.31523071 -61714.98670784
entropy T*S EENTRO = 0.00115900
eigenvalues EBANDS = -2666.39068758
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.35881529 eV
energy without entropy = -414.35997428 energy(sigma->0) = -414.35920162
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2454
total energy-change (2. order) :-0.1408047E-04 (-0.1584841E-07)
number of electron 674.0000011 magnetization -0.0000556
augmentation part 200.2223059 magnetization -0.0001165
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.289647 electrons x Angstroem
Tr[quadrupol] -14423.967905
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002454 eV
added-field ion interaction 10.341963 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50239E-04 rms(broyden)= 0.36399E-04
rms(prec ) = 0.40102E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1207
9.5589 6.5287 3.5896 2.7908 2.0124 1.8349 1.4755 1.4755 1.1829 1.1829
1.2668 0.9977 0.9977 0.7709 0.7709 0.6096 0.6096 0.6467 0.0475 0.5863
0.4941 0.4549 0.3963 0.1713 0.1763 0.1945 0.1945 0.3711 0.3525 0.3331
0.3231 0.3164 0.2322 0.2382 0.2468 0.2712 0.2712 0.2700 0.2892 0.2946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.99173432
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401638.81998330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.45435591
PAW double counting = 63335.30905810 -61714.98052830
entropy T*S EENTRO = 0.00115898
eigenvalues EBANDS = -2666.39818727
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.35882937 eV
energy without entropy = -414.35998834 energy(sigma->0) = -414.35921569
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2377
total energy-change (2. order) :-0.8341522E-05 (-0.1172303E-07)
number of electron 674.0000011 magnetization -0.0000556
augmentation part 200.2223059 magnetization -0.0001165
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.289655 electrons x Angstroem
Tr[quadrupol] -14423.967471
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002455 eV
added-field ion interaction 10.342251 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.99202165
Ewald energy TEWEN = 351848.13292890
-Hartree energ DENC = -401638.80738405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.45433085
PAW double counting = 63335.30742710 -61714.97892135
entropy T*S EENTRO = 0.00115908
eigenvalues EBANDS = -2666.41103320
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.35883771 eV
energy without entropy = -414.35999679 energy(sigma->0) = -414.35922407
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -74.0642 2 -74.0620 3 -74.0652 4 -74.0593 5 -74.0603
6 -74.0452 7 -74.0625 8 -74.0585 9 -74.0504 10 -74.0613
11 -74.0643 12 -74.0627 13 -74.0494 14 -74.0604 15 -74.0600
16 -74.0488 17 -74.5690 18 -74.5582 19 -74.5647 20 -74.5474
21 -74.5627 22 -74.5486 23 -74.5593 24 -74.5470 25 -74.5636
26 -74.5626 27 -74.5487 28 -74.5444 29 -74.5795 30 -74.5761
31 -74.5406 32 -74.5740 33 -74.5285 34 -74.5038 35 -74.5708
36 -74.5367 37 -74.5298 38 -74.5370 39 -74.5384 40 -74.5352
41 -74.5333 42 -74.5342 43 -74.5308 44 -74.5366 45 -74.5362
46 -74.5416 47 -74.5372 48 -74.5332 49 -74.0635 50 -74.0096
51 -74.2489 52 -74.0253 53 -73.9851 54 -74.0283 55 -74.0036
56 -74.0431 57 -74.0082 58 -74.0076 59 -74.0229 60 -74.0364
61 -74.0363 62 -74.0228 63 -74.0410 64 -74.0365 65 -40.1623
66 -41.7022 67 -40.8942 68 -41.3124 69 -78.7697 70 -77.3009
71 -75.7118 72 -75.8846 73 -94.3054
E-fermi : -0.3702 XC(G=0): -5.1435 alpha+bet : -5.3685
Fermi energy: -0.3701959045
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3596 1.00000
2 -22.2333 1.00000
3 -21.9947 1.00000
4 -21.1289 1.00000
5 -11.8701 1.00000
6 -9.9949 1.00000
7 -9.7898 1.00000
8 -9.3043 1.00000
9 -8.6444 1.00000
10 -8.2813 1.00000
11 -8.1605 1.00000
12 -8.1586 1.00000
13 -8.1579 1.00000
14 -8.1546 1.00000
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17 -7.5225 1.00000
18 -7.4680 1.00000
19 -7.2878 1.00000
20 -7.2242 1.00000
21 -7.2213 1.00000
22 -7.1947 1.00000
23 -7.0812 1.00000
24 -7.0792 1.00000
25 -7.0789 1.00000
26 -7.0755 1.00000
27 -7.0723 1.00000
28 -7.0716 1.00000
29 -7.0699 1.00000
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31 -6.9826 1.00000
32 -6.6247 1.00000
33 -6.6169 1.00000
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35 -6.4701 1.00000
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63 -5.9510 1.00000
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221 -2.6836 1.00000
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225 -2.6110 1.00000
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227 -2.6057 1.00000
228 -2.6042 1.00000
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231 -2.5801 1.00000
232 -2.5772 1.00000
233 -2.4996 1.00000
234 -2.4903 1.00000
235 -2.4670 1.00000
236 -2.4233 1.00000
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238 -2.4153 1.00000
239 -2.4143 1.00000
240 -2.4129 1.00000
241 -2.4052 1.00000
242 -2.3331 1.00000
243 -2.3173 1.00000
244 -2.3082 1.00000
245 -2.3043 1.00000
246 -2.3008 1.00000
247 -2.2076 1.00000
248 -2.0480 1.00000
249 -2.0378 1.00000
250 -2.0353 1.00000
251 -2.0215 1.00000
252 -2.0204 1.00000
253 -2.0197 1.00000
254 -1.9678 1.00000
255 -1.9504 1.00000
256 -1.9457 1.00000
257 -1.9320 1.00000
258 -1.9269 1.00000
259 -1.9232 1.00000
260 -1.9216 1.00000
261 -1.9180 1.00000
262 -1.8897 1.00000
263 -1.8886 1.00000
264 -1.8857 1.00000
265 -1.8835 1.00000
266 -1.8830 1.00000
267 -1.8694 1.00000
268 -1.7421 1.00000
269 -1.7310 1.00000
270 -1.7287 1.00000
271 -1.7162 1.00000
272 -1.7045 1.00000
273 -1.7023 1.00000
274 -1.6920 1.00000
275 -1.6604 1.00000
276 -1.6404 1.00000
277 -1.6389 1.00000
278 -1.6347 1.00000
279 -1.6133 1.00000
280 -1.5952 1.00000
281 -1.5925 1.00000
282 -1.5873 1.00000
283 -1.5842 1.00000
284 -1.5829 1.00000
285 -1.5789 1.00000
286 -1.5733 1.00000
287 -1.4552 1.00000
288 -1.4486 1.00000
289 -1.4391 1.00000
290 -1.4379 1.00000
291 -1.4332 1.00000
292 -1.4325 1.00000
293 -1.4087 1.00000
294 -1.3300 1.00000
295 -1.3208 1.00000
296 -1.3169 1.00000
297 -1.1488 1.00000
298 -1.1404 1.00000
299 -1.1228 1.00000
300 -0.9351 1.00000
301 -0.9304 1.00000
302 -0.9101 1.00000
303 -0.9038 1.00000
304 -0.9026 1.00000
305 -0.9013 1.00000
306 -0.8957 1.00000
307 -0.8535 1.00000
308 -0.8515 1.00000
309 -0.7239 1.00000
310 -0.7210 1.00000
311 -0.7062 1.00000
312 -0.7056 1.00000
313 -0.6998 1.00000
314 -0.6479 1.00000
315 -0.6125 1.00000
316 -0.5997 1.00000
317 -0.5676 1.00000
318 -0.5173 1.00013
319 -0.5069 1.00038
320 -0.5000 1.00075
321 -0.4988 1.00083
322 -0.3995 0.91330
323 -0.3898 0.80474
324 -0.3432 0.10865
325 -0.3406 0.08397
326 -0.3308 0.01335
327 -0.3284 0.00111
328 -0.3276 -0.00215
329 -0.3258 -0.00935
330 -0.3240 -0.01532
331 -0.3220 -0.02093
332 -0.3206 -0.02420
333 -0.3199 -0.02571
334 -0.3172 -0.03023
335 -0.3047 -0.03446
336 -0.2808 -0.01490
337 -0.2786 -0.01325
338 -0.2758 -0.01128
339 -0.1440 -0.00000
340 -0.1152 -0.00000
341 -0.1082 -0.00000
342 -0.1038 -0.00000
343 -0.0992 -0.00000
344 -0.0988 -0.00000
345 -0.0963 -0.00000
346 -0.0951 -0.00000
347 -0.0770 -0.00000
348 -0.0755 -0.00000
349 -0.0714 -0.00000
350 -0.0678 -0.00000
351 -0.0664 -0.00000
352 -0.0628 -0.00000
353 0.0517 -0.00000
354 0.1931 -0.00000
355 0.1946 -0.00000
356 0.1967 -0.00000
357 0.2233 -0.00000
358 0.2249 -0.00000
359 0.2344 -0.00000
360 0.3074 -0.00000
361 0.5560 -0.00000
362 0.5704 -0.00000
363 0.6146 -0.00000
364 1.6748 0.00000
365 1.6839 0.00000
366 1.6850 0.00000
367 1.6872 0.00000
368 1.6885 0.00000
369 1.6899 0.00000
370 1.7454 0.00000
371 1.9475 0.00000
372 1.9925 0.00000
373 2.0127 0.00000
374 2.0206 0.00000
375 2.0273 0.00000
376 2.0348 0.00000
377 2.0427 0.00000
378 2.1602 0.00000
379 2.1924 0.00000
380 2.2074 0.00000
381 2.2137 0.00000
382 2.2221 0.00000
383 2.2285 0.00000
384 2.2702 0.00000
385 2.3516 0.00000
386 2.3599 0.00000
387 2.3857 0.00000
388 2.6340 0.00000
389 2.7010 0.00000
390 2.7073 0.00000
391 2.7636 0.00000
392 3.2877 0.00000
393 3.3307 0.00000
394 3.3385 0.00000
395 3.3535 0.00000
396 3.3816 0.00000
397 3.4395 0.00000
398 3.7384 0.00000
399 4.2170 0.00000
400 4.2441 0.00000
401 4.3386 0.00000
402 4.3563 0.00000
403 4.4343 0.00000
404 4.5522 0.00000
405 5.0164 0.00000
406 5.1333 0.00000
407 5.1671 0.00000
408 5.1767 0.00000
409 5.2096 0.00000
410 5.2225 0.00000
411 5.2378 0.00000
412 5.3356 0.00000
413 5.5767 0.00000
414 5.6018 0.00000
415 5.6865 0.00000
416 5.7203 0.00000
417 5.7317 0.00000
418 5.8167 0.00000
419 5.8512 0.00000
420 5.9365 0.00000
421 5.9919 0.00000
422 6.1124 0.00000
423 6.1753 0.00000
424 6.2086 0.00000
425 6.2680 0.00000
426 6.2802 0.00000
427 6.3119 0.00000
428 6.3657 0.00000
429 6.5645 0.00000
430 6.6163 0.00000
431 6.7323 0.00000
432 6.7927 0.00000
433 6.8271 0.00000
434 6.8597 0.00000
435 6.9119 0.00000
436 6.9592 0.00000
437 6.9922 0.00000
438 7.0007 0.00000
439 7.0092 0.00000
440 7.0256 0.00000
441 7.0710 0.00000
442 7.2102 0.00000
443 7.2477 0.00000
444 7.3589 0.00000
445 7.4144 0.00000
446 7.4581 0.00000
447 7.5216 0.00000
448 7.5937 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.3595 1.00000
2 -22.2331 1.00000
3 -21.9946 1.00000
4 -21.1288 1.00000
5 -11.8699 1.00000
6 -9.7915 1.00000
7 -9.7497 1.00000
8 -9.3042 1.00000
9 -9.0712 1.00000
10 -8.4632 1.00000
11 -8.4611 1.00000
12 -8.4075 1.00000
13 -8.2734 1.00000
14 -7.7683 1.00000
15 -7.5756 1.00000
16 -7.5695 1.00000
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26 -6.9935 1.00000
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31 -6.8257 1.00000
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139 -4.1053 1.00000
140 -4.0949 1.00000
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150 -3.8792 1.00000
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160 -3.7256 1.00000
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165 -3.6668 1.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.73520
E6 (eV) : -19.9472
E8 (eV) : -17.7880
% 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 387397.99438386471.21093************ -364.66116 217.64422 184.41425
Hartree397487.50937396797.90716************ -181.68250 133.39737 196.27204
E(xc) -2992.66627 -2993.35789 -3011.55186 -0.63774 0.31063 -0.06494
Local ************************802497.12906 516.70297 -339.77466 -387.04765
n-local 312.83997 310.32651 244.93859 -2.50721 1.52863 -2.95250
augment 3336.65797 3337.76394 3450.05517 1.19245 -1.31691 0.60741
Kinetic 9865.88344 9873.78898 10172.85730 30.62337 -13.67868 10.62075
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.65832 -39.38984 -26.62583 -0.08729 0.07201 -0.07023
-------------------------------------------------------------------------------------
Total -52.84859 -61.40488 12.47906 -1.05711 -1.81739 1.77913
in kB -27.37858 -31.81123 6.46486 -0.54764 -0.94151 0.92169
external pressure = -17.57 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.449E+01 -.374E+01 -.775E+03 -.446E+01 0.373E+01 0.774E+03 -.194E-01 0.762E-02 0.435E+00 -.347E-04 -.452E-03 0.732E-03
-.312E-01 0.135E+02 -.773E+03 0.769E-01 -.135E+02 0.773E+03 -.485E-01 -.322E-01 0.493E+00 -.131E-03 0.264E-03 0.691E-03
-.122E+01 -.218E+01 -.784E+03 0.123E+01 0.218E+01 0.784E+03 -.491E-02 0.975E-02 0.462E+00 -.246E-03 -.421E-03 0.721E-03
0.410E+01 0.877E+01 -.777E+03 -.409E+01 -.877E+01 0.777E+03 0.130E-02 0.795E-02 0.443E+00 -.342E-03 0.249E-03 0.667E-03
0.555E+01 -.511E+01 -.777E+03 -.551E+01 0.511E+01 0.777E+03 -.345E-01 0.113E-02 0.508E+00 0.129E-03 -.480E-03 0.786E-03
-.123E+02 -.740E+01 -.770E+03 0.123E+02 0.739E+01 0.770E+03 0.310E-01 0.589E-02 0.431E+00 0.202E-04 -.199E-03 0.647E-03
-.116E+02 0.105E+02 -.752E+03 0.116E+02 -.106E+02 0.752E+03 0.160E-01 0.266E-01 0.515E+00 0.124E-03 0.493E-03 0.621E-03
-.520E+01 -.113E+02 -.747E+03 0.517E+01 0.113E+02 0.746E+03 0.331E-01 0.932E-02 0.323E+00 0.225E-05 -.595E-04 0.609E-03
-.621E+01 0.463E+01 -.775E+03 0.622E+01 -.466E+01 0.774E+03 -.100E-01 0.319E-01 0.516E+00 0.210E-03 0.304E-03 0.708E-03
-.579E+01 -.111E+02 -.777E+03 0.579E+01 0.111E+02 0.777E+03 0.122E-02 0.370E-01 0.445E+00 -.111E-03 -.199E-03 0.694E-03
-.599E-01 -.182E+00 -.781E+03 0.230E-01 0.202E+00 0.780E+03 0.378E-01 -.213E-01 0.508E+00 0.105E-03 0.224E-03 0.725E-03
0.136E+01 -.148E+02 -.770E+03 -.141E+01 0.148E+02 0.770E+03 0.441E-01 0.148E-01 0.509E+00 0.229E-03 -.256E-03 0.753E-03
-.411E+01 0.440E+01 -.785E+03 0.409E+01 -.439E+01 0.784E+03 0.115E-01 -.393E-02 0.385E+00 0.370E-03 0.241E-03 0.757E-03
-.244E+02 0.364E+02 -.242E+04 0.249E+02 -.366E+02 0.242E+04 -.421E+00 0.158E+00 0.699E+00 -.642E-04 0.267E-03 0.355E-03
0.143E+02 0.735E+02 -.257E+04 -.142E+02 -.738E+02 0.257E+04 -.114E+00 0.311E+00 0.102E+01 -.281E-03 0.271E-03 0.452E-03
0.732E+02 0.496E+02 -.246E+04 -.736E+02 -.502E+02 0.245E+04 0.410E+00 0.711E+00 0.257E+01 -.203E-03 0.113E-03 0.247E-03
-.261E+02 0.590E+02 -.259E+04 0.261E+02 -.591E+02 0.259E+04 -.122E-01 0.792E-01 0.686E+00 0.177E-03 0.257E-03 0.503E-03
0.127E+02 -.893E+02 -.251E+04 -.125E+02 0.899E+02 0.251E+04 -.141E+00 -.530E+00 0.928E+00 -.142E-04 -.161E-03 0.324E-03
0.650E+01 -.241E+02 -.262E+04 -.652E+01 0.241E+02 0.262E+04 0.474E-01 -.277E-01 0.938E+00 0.252E-03 -.165E-03 0.509E-03
0.496E+02 -.443E+02 -.258E+04 -.497E+02 0.446E+02 0.258E+04 0.168E+00 -.244E+00 0.810E+00 0.440E-04 -.443E-03 0.351E-03
0.449E+01 0.890E+01 -.263E+04 -.450E+01 -.892E+01 0.263E+04 0.126E-01 0.208E-01 0.957E+00 -.580E-04 -.240E-03 0.547E-03
0.246E+02 0.315E+02 -.261E+04 -.247E+02 -.318E+02 0.261E+04 0.146E+00 0.293E+00 0.113E+01 -.142E-03 0.258E-03 0.305E-03
0.229E+02 0.121E+02 -.260E+04 -.233E+02 -.121E+02 0.260E+04 0.327E+00 -.395E-02 0.110E+01 0.659E-04 0.196E-04 0.213E-03
-.140E+02 0.173E+02 -.263E+04 0.140E+02 -.173E+02 0.263E+04 -.911E-02 0.290E-02 0.979E+00 0.248E-03 0.236E-03 0.356E-03
-.632E+02 0.152E+02 -.256E+04 0.633E+02 -.152E+02 0.256E+04 -.122E+00 -.212E-02 0.827E+00 0.212E-03 0.173E-03 0.266E-03
-.805E+01 -.811E+01 -.263E+04 0.805E+01 0.804E+01 0.263E+04 0.335E-02 0.655E-01 0.994E+00 -.224E-03 -.115E-03 0.433E-03
-.472E+02 -.667E+02 -.255E+04 0.472E+02 0.667E+02 0.255E+04 -.684E-01 0.218E-01 0.453E+00 0.101E-04 -.971E-04 0.298E-03
-.296E+01 -.406E+02 -.262E+04 0.300E+01 0.406E+02 0.262E+04 -.668E-01 -.211E-01 0.975E+00 0.307E-04 -.234E-04 0.367E-03
-.184E+02 -.239E+02 -.262E+04 0.184E+02 0.240E+02 0.262E+04 0.275E-01 0.851E-03 0.989E+00 -.384E-04 -.361E-03 0.312E-03
-.271E+02 0.727E+02 -.268E+03 0.267E+02 -.717E+02 0.268E+03 -.119E+01 0.287E+01 0.837E+00 -.196E-05 0.278E-04 0.579E-05
-.419E+02 -.632E+02 -.234E+03 0.460E+02 0.699E+02 0.228E+03 -.320E+01 -.511E+01 0.570E+01 -.391E-05 -.189E-05 0.496E-05
-.448E+02 0.132E+02 -.317E+03 0.551E+02 -.144E+02 0.320E+03 -.862E+01 0.821E+00 -.266E+01 0.723E-06 0.952E-05 -.108E-04
0.437E+02 -.893E+02 -.327E+03 -.472E+02 0.100E+03 0.330E+03 0.258E+01 -.890E+01 -.228E+01 0.151E-04 -.152E-04 -.269E-04
0.117E+02 0.183E+02 -.158E+04 -.327E+02 -.256E+02 0.159E+04 0.199E+02 0.218E+01 -.148E+02 -.611E-05 0.450E-04 0.489E-04
0.156E+03 0.501E+02 -.185E+04 -.183E+03 -.852E+02 0.184E+04 0.253E+02 0.331E+02 0.105E+02 0.588E-04 0.217E-04 -.121E-03
-.369E+03 0.727E+02 -.155E+04 0.427E+03 -.835E+02 0.154E+04 -.508E+02 0.117E+02 0.811E+01 -.163E-03 0.410E-04 -.214E-03
0.182E+03 -.246E+03 -.156E+04 -.217E+03 0.286E+03 0.158E+04 0.340E+02 -.358E+02 -.163E+02 0.802E-04 -.156E-03 -.285E-03
0.651E+02 0.152E+03 -.162E+04 -.705E+02 -.167E+03 0.163E+04 0.136E+01 0.971E+01 -.697E+01 -.282E-04 0.183E-04 -.215E-03
-----------------------------------------------------------------------------------------------
-.196E+02 -.111E+02 0.173E+02 0.256E-12 -.142E-12 -.136E-11 0.196E+02 0.111E+02 -.173E+02 -.341E-04 -.152E-04 0.263E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.05618 6.38765 0.01715 -0.005381 0.009662 -0.218412
9.67032 8.78797 0.01709 -0.003360 -0.003832 -0.226455
8.28451 6.38762 0.01718 0.004984 0.004947 -0.213260
6.89864 8.78806 0.01693 0.002476 0.010835 -0.251400
12.44200 3.98716 0.01713 -0.011224 -0.007511 -0.216110
11.05613 1.58680 0.01693 -0.012986 -0.003213 -0.250834
9.67034 3.98721 0.01698 -0.000457 -0.001389 -0.244984
2.74095 1.58681 0.01712 -0.012186 -0.001588 -0.219547
15.21377 8.78812 0.01706 -0.003564 0.021442 -0.230997
13.82790 6.38770 0.01715 -0.006060 0.016587 -0.217309
12.44205 8.78800 0.01701 -0.002742 0.003096 -0.240124
5.51274 6.38766 0.01718 -0.001283 0.011563 -0.211620
8.28457 1.58676 0.01700 0.013298 -0.010406 -0.241539
6.89869 3.98720 0.01717 0.010809 -0.001684 -0.211730
5.51280 1.58679 0.01716 0.007097 -0.006245 -0.214391
4.12689 3.98722 0.01704 -0.001678 0.000717 -0.234052
12.44198 7.18754 2.28292 -0.007355 -0.025722 0.204709
11.05623 4.78735 2.28281 0.012446 0.003349 0.189084
9.67032 7.18761 2.28313 0.001069 -0.011262 0.241731
13.82825 4.78716 2.28351 0.057237 -0.028256 0.301387
11.05606 9.58800 2.28286 -0.019369 -0.011579 0.196806
4.12681 2.38725 2.28338 -0.007029 0.049437 0.281574
8.28456 9.58807 2.28278 0.019339 -0.001395 0.182337
12.44254 2.38721 2.28338 0.086985 0.043943 0.280024
8.28438 4.78742 2.28288 -0.007130 0.016929 0.198959
6.89860 7.18766 2.28289 0.005530 -0.005354 0.202338
5.51242 4.78718 2.28347 -0.046914 -0.021987 0.291645
15.21375 7.18724 2.28306 0.002872 -0.072447 0.225844
9.67042 2.38677 2.28281 0.019836 -0.024095 0.188777
13.82794 9.58811 2.28289 0.009718 0.005166 0.200074
6.89819 2.38709 2.28310 -0.062875 0.024223 0.231764
16.59962 9.58805 2.28279 0.003892 -0.003522 0.185196
5.50629 3.18404 4.55364 -0.012859 -0.002115 -0.025274
4.12962 5.57709 4.55869 -0.010513 0.036427 -0.092802
2.75126 3.18664 4.56150 0.080588 0.025142 0.114115
12.44159 5.58156 4.54016 0.002099 -0.004530 0.026699
6.90341 0.78241 4.53607 -0.002793 0.005304 0.033898
11.05875 7.98167 4.53940 0.005043 0.009102 0.024597
4.12720 0.77801 4.53885 0.008115 0.007318 0.031765
13.83110 7.98329 4.53501 0.005973 0.002172 0.024444
9.67083 5.57920 4.54185 0.000908 -0.008423 0.026690
8.28893 3.17789 4.53224 0.001648 -0.009252 0.016162
6.90070 5.58535 4.54183 0.003262 -0.027121 0.012556
11.05930 3.17898 4.53606 -0.006739 0.004944 0.037377
8.28429 7.98181 4.54018 -0.003843 0.006629 0.024151
1.35386 0.78278 4.53471 0.000776 -0.001011 0.034693
5.51115 7.98376 4.53650 -0.004803 0.012789 0.014545
9.67234 0.78157 4.54309 -0.010256 0.005114 0.038474
6.92357 3.96855 6.81532 0.032455 0.013306 0.079845
5.52150 1.55305 6.83419 -0.020251 0.030521 0.027017
4.12423 3.96577 6.88914 0.019704 0.141122 -0.068612
8.28988 1.56973 6.85120 0.003238 0.043102 0.093204
5.52263 6.39350 6.83923 0.093607 0.065898 -0.165172
15.21323 8.78026 6.84279 0.025086 -0.023307 -0.003984
13.81533 6.38832 6.83609 -0.002855 0.021117 -0.077014
12.44438 8.77403 6.84302 0.001083 -0.003977 -0.025261
2.73515 1.55551 6.83624 0.007952 0.016931 0.025666
12.42578 3.97508 6.83951 0.015355 0.002420 0.004448
11.05766 1.57309 6.84566 -0.003621 -0.002185 -0.028665
9.67803 3.97317 6.84921 -0.024188 0.008226 0.018420
9.67291 8.76922 6.84403 -0.000302 -0.000368 -0.021196
8.29556 6.37711 6.85486 -0.061813 -0.029394 0.060535
6.90309 8.77652 6.84168 -0.024061 -0.032517 -0.012687
11.05533 6.37570 6.84664 -0.003887 0.000037 -0.026128
7.57604 3.37167 9.49601 -1.509025 3.587709 0.597611
7.49071 5.07237 9.21066 0.934113 1.550581 -1.169907
5.31821 4.38740 9.40246 1.713502 -0.372918 0.326760
4.17610 5.33370 9.34713 -0.876464 2.009775 0.301604
7.10749 4.47194 9.86617 -1.237441 -4.909314 -4.809036
4.41088 4.45284 9.12490 -1.233562 -1.928338 -0.448907
8.60841 4.22767 11.42077 6.728894 0.869045 1.286505
6.43543 5.48429 11.98937 -0.642433 3.926349 0.720580
7.25634 4.41336 11.60968 -4.037690 -5.026721 3.012798
-----------------------------------------------------------------------------------
total drift: 0.000203 0.000028 0.002474
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -452.0940422336 eV
energy without entropy= -452.0952013155 energy(sigma->0) = -452.09442859
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.377 0.218 7.203 7.798
2 0.377 0.218 7.203 7.798
3 0.377 0.218 7.203 7.798
4 0.376 0.217 7.204 7.798
5 0.376 0.218 7.204 7.798
6 0.377 0.217 7.206 7.799
7 0.376 0.217 7.204 7.798
8 0.376 0.218 7.204 7.798
9 0.376 0.217 7.205 7.799
10 0.376 0.218 7.204 7.798
11 0.377 0.217 7.204 7.798
12 0.376 0.218 7.204 7.798
13 0.377 0.217 7.205 7.799
14 0.377 0.218 7.204 7.798
15 0.376 0.218 7.204 7.798
16 0.377 0.217 7.204 7.798
17 0.367 0.277 7.198 7.842
18 0.367 0.277 7.199 7.843
19 0.367 0.277 7.198 7.842
20 0.366 0.275 7.199 7.840
21 0.367 0.277 7.199 7.843
22 0.366 0.275 7.199 7.841
23 0.367 0.277 7.199 7.843
24 0.366 0.276 7.200 7.843
25 0.367 0.277 7.199 7.842
26 0.367 0.277 7.199 7.843
27 0.366 0.275 7.199 7.840
28 0.366 0.276 7.201 7.843
29 0.367 0.278 7.197 7.842
30 0.367 0.277 7.197 7.842
31 0.366 0.276 7.201 7.844
32 0.367 0.277 7.197 7.842
33 0.365 0.273 7.196 7.834
34 0.364 0.271 7.199 7.834
35 0.366 0.274 7.189 7.829
36 0.365 0.273 7.198 7.835
37 0.365 0.272 7.199 7.836
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.273 7.198 7.837
41 0.365 0.272 7.198 7.835
42 0.366 0.273 7.199 7.838
43 0.366 0.272 7.198 7.837
44 0.366 0.273 7.198 7.836
45 0.365 0.272 7.198 7.835
46 0.366 0.273 7.197 7.836
47 0.366 0.273 7.198 7.836
48 0.365 0.273 7.199 7.837
49 0.377 0.223 7.215 7.814
50 0.375 0.214 7.208 7.796
51 0.351 0.229 7.179 7.760
52 0.375 0.216 7.202 7.793
53 0.373 0.212 7.219 7.804
54 0.376 0.215 7.201 7.792
55 0.376 0.214 7.211 7.801
56 0.376 0.216 7.200 7.792
57 0.374 0.213 7.206 7.793
58 0.374 0.213 7.207 7.794
59 0.375 0.214 7.202 7.791
60 0.375 0.217 7.202 7.794
61 0.376 0.215 7.201 7.792
62 0.377 0.218 7.204 7.799
63 0.376 0.215 7.200 7.791
64 0.376 0.215 7.200 7.792
65 0.804 0.290 0.151 1.244
66 1.153 0.667 0.362 2.182
67 1.205 0.730 0.382 2.318
68 1.221 0.690 0.391 2.302
69 0.152 0.636 0.000 0.788
70 0.146 0.648 0.000 0.794
71 0.153 0.641 0.000 0.794
72 0.154 0.633 0.000 0.787
73 0.506 0.710 0.164 1.381
--------------------------------------------------
tot 29.22 21.36 462.31 512.89
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): 7065.913
User time (sec): 5492.438
System time (sec): 1573.475
Elapsed time (sec): 7071.739
Maximum memory used (kb): 219484.
Average memory used (kb): N/A
Minor page faults: 159792
Major page faults: 0
Voluntary context switches: 3658