iterations/neb0_image01_iter3_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.16 14:44:46
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 15 2.77 11 2.77 8 2.77 21 2.77 23 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 28 2.77 17 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 27 2.77 22 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
3 2.77 1 2.77 2 2.77 41 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
5 2.77 10 2.77 34 2.78 35 2.78
21 0.498 0.999 0.079- 39 2.76 37 2.77 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 16 2.77
8 2.77 15 2.77 33 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 2.77 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
13 2.77 6 2.77 7 2.77 48 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 11 2.77 13 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 44 2.78 22 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 41 2.77 17 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 0.082 0.156- 30 2.76 21 2.77 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 36 2.77 21 2.77 39 2.77 40 2.77 45 2.77 41 2.77
37 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 44 2.77 19 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 2.77
43 2.78 33 2.78 60 2.82 52 2.82
43 0.332 0.582 0.156- 45 2.77 25 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- 26 2.77 19 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 2.77 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- 42 2.77 32 2.77 46 2.77 37 2.77 47 2.77 30 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 2.77 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 0.166 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 40 2.81
47 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 60 2.77 53 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 0.350 0.327- 69 1.28 66 1.73
66 0.411 0.527 0.317- 69 0.96 65 1.73 67 2.29 49 2.70
67 0.250 0.457 0.324- 70 0.94 68 1.47 66 2.29
68 0.100 0.554 0.322- 70 0.91 67 1.47
69 0.408 0.467 0.340- 66 0.96 65 1.28
70 0.166 0.465 0.314- 68 0.91 67 0.94
71 0.554 0.440 0.393-
72 0.299 0.567 0.412-
73 0.421 0.465 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)
0.664621110 0.665287780 0.000609520
0.414622370 0.915284750 0.000608630
0.414623780 0.665286440 0.000609910
0.164622450 0.915288740 0.000606260
0.914621680 0.415282870 0.000609140
0.914620720 0.165284280 0.000606310
0.664623030 0.415285400 0.000606960
0.164620270 0.165284610 0.000608930
0.914619430 0.915291500 0.000608150
0.914619550 0.665290050 0.000609420
0.664622250 0.915286100 0.000607460
0.164621050 0.665288320 0.000609860
0.664627950 0.165282300 0.000607340
0.414626090 0.415285030 0.000609700
0.414625770 0.165283600 0.000609660
0.164622770 0.415285570 0.000607910
0.747955640 0.748608780 0.078545040
0.747955670 0.498617670 0.078543500
0.497956460 0.748612130 0.078548180
0.997971000 0.498609140 0.078553730
0.497951620 0.998612350 0.078544130
0.247945140 0.248630020 0.078551840
0.247958940 0.998615160 0.078543120
0.997967340 0.248628390 0.078551820
0.497949300 0.498620600 0.078544420
0.247955710 0.748614230 0.078544590
0.247945630 0.498609850 0.078553070
0.997964140 0.748595570 0.078547150
0.747961670 0.248609040 0.078543440
0.747955130 0.998617160 0.078544580
0.497935500 0.248623010 0.078547830
0.997954710 0.998614660 0.078543180
0.330865340 0.331635950 0.156735570
0.082086680 0.580857000 0.156916990
0.082217780 0.331899210 0.156992560
0.831551940 0.581341170 0.156265530
0.581947990 0.081504780 0.156122660
0.581842730 0.831305380 0.156238450
0.331770740 0.081043710 0.156219040
0.831813160 0.831477640 0.156087020
0.581763230 0.581095100 0.156323200
0.582172040 0.330994520 0.155992220
0.331583470 0.581745260 0.156320930
0.831994940 0.331107600 0.156121630
0.331590260 0.831320480 0.156265910
0.081375970 0.081545280 0.156076110
0.081360740 0.831524280 0.156137700
0.831742180 0.081415140 0.156365000
0.417834440 0.413342980 0.234555220
0.417190060 0.161754900 0.235224350
0.165524470 0.413010100 0.237139810
0.666009710 0.163489820 0.235801090
0.165194350 0.665879540 0.235417530
0.914968480 0.914486920 0.235526220
0.913456500 0.665358500 0.235303800
0.665560800 0.913834850 0.235535310
0.165726470 0.162012880 0.235295150
0.913775760 0.414023250 0.235410830
0.915469680 0.163857370 0.235626720
0.666056220 0.413821450 0.235741690
0.415833290 0.913331480 0.235569490
0.416179350 0.664204850 0.235933080
0.165625220 0.914101670 0.235487840
0.665164520 0.664048340 0.235660220
0.508375530 0.349981500 0.326838870
0.411296180 0.527349370 0.317251930
0.250394610 0.456788330 0.323570420
0.099834260 0.553635020 0.321637460
0.407635010 0.467233770 0.340136700
0.165822220 0.464510840 0.314205200
0.553957080 0.440320250 0.393062960
0.299492760 0.566740610 0.412411320
0.420864130 0.464973230 0.399772840
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)
0.66462111 0.66528778 0.00060952
0.41462237 0.91528475 0.00060863
0.41462378 0.66528644 0.00060991
0.16462245 0.91528874 0.00060626
0.91462168 0.41528287 0.00060914
0.91462072 0.16528428 0.00060631
0.66462303 0.41528540 0.00060696
0.16462027 0.16528461 0.00060893
0.91461943 0.91529150 0.00060815
0.91461955 0.66529005 0.00060942
0.66462225 0.91528610 0.00060746
0.16462105 0.66528832 0.00060986
0.66462795 0.16528230 0.00060734
0.41462609 0.41528503 0.00060970
0.41462577 0.16528360 0.00060966
0.16462277 0.41528557 0.00060791
0.74795564 0.74860878 0.07854504
0.74795567 0.49861767 0.07854350
0.49795646 0.74861213 0.07854818
0.99797100 0.49860914 0.07855373
0.49795162 0.99861235 0.07854413
0.24794514 0.24863002 0.07855184
0.24795894 0.99861516 0.07854312
0.99796734 0.24862839 0.07855182
0.49794930 0.49862060 0.07854442
0.24795571 0.74861423 0.07854459
0.24794563 0.49860985 0.07855307
0.99796414 0.74859557 0.07854715
0.74796167 0.24860904 0.07854344
0.74795513 0.99861716 0.07854458
0.49793550 0.24862301 0.07854783
0.99795471 0.99861466 0.07854318
0.33086534 0.33163595 0.15673557
0.08208668 0.58085700 0.15691699
0.08221778 0.33189921 0.15699256
0.83155194 0.58134117 0.15626553
0.58194799 0.08150478 0.15612266
0.58184273 0.83130538 0.15623845
0.33177074 0.08104371 0.15621904
0.83181316 0.83147764 0.15608702
0.58176323 0.58109510 0.15632320
0.58217204 0.33099452 0.15599222
0.33158347 0.58174526 0.15632093
0.83199494 0.33110760 0.15612163
0.33159026 0.83132048 0.15626591
0.08137597 0.08154528 0.15607611
0.08136074 0.83152428 0.15613770
0.83174218 0.08141514 0.15636500
0.41783444 0.41334298 0.23455522
0.41719006 0.16175490 0.23522435
0.16552447 0.41301010 0.23713981
0.66600971 0.16348982 0.23580109
0.16519435 0.66587954 0.23541753
0.91496848 0.91448692 0.23552622
0.91345650 0.66535850 0.23530380
0.66556080 0.91383485 0.23553531
0.16572647 0.16201288 0.23529515
0.91377576 0.41402325 0.23541083
0.91546968 0.16385737 0.23562672
0.66605622 0.41382145 0.23574169
0.41583329 0.91333148 0.23556949
0.41617935 0.66420485 0.23593308
0.16562522 0.91410167 0.23548784
0.66516452 0.66404834 0.23566022
0.50837553 0.34998150 0.32683887
0.41129618 0.52734937 0.31725193
0.25039461 0.45678833 0.32357042
0.09983426 0.55363502 0.32163746
0.40763501 0.46723377 0.34013670
0.16582222 0.46451084 0.31420520
0.55395708 0.44032025 0.39306296
0.29949276 0.56674061 0.41241132
0.42086413 0.46497323 0.39977284
position of ions in cartesian coordinates (Angst):
11.05657689 6.38778510 0.01770803
9.67071158 8.78814021 0.01768217
8.28487415 6.38777224 0.01771936
6.89900967 8.78817852 0.01761331
12.44241848 3.98735376 0.01769699
11.05655322 1.58698310 0.01761477
9.67072256 3.98737805 0.01763365
2.74137533 1.58698627 0.01769088
15.21416622 8.78820502 0.01766822
13.82829709 6.38780690 0.01770512
12.44244264 8.78815317 0.01764818
5.51312940 6.38779029 0.01771790
8.28489750 1.58696409 0.01764469
6.89902952 3.98737450 0.01771325
5.51315562 1.58697657 0.01771209
4.12727080 3.98737968 0.01766125
12.44238423 7.18779475 2.28192276
11.05657142 4.78749591 2.28187802
9.67068698 7.18782692 2.28201399
13.82841901 4.78741401 2.28217523
11.05649697 9.58821323 2.28189633
4.12721089 2.38723029 2.28212032
8.28486879 9.58824021 2.28186698
12.44262272 2.38721464 2.28211974
8.28479213 4.78752404 2.28190475
6.89896540 7.18784708 2.28190969
5.51296694 4.78742082 2.28215605
15.21413015 7.18766791 2.28198406
9.67072768 2.38702885 2.28187628
13.82828746 9.58825941 2.28190940
6.89879007 2.38716298 2.28200382
16.59999385 9.58823541 2.28186873
5.50667803 3.18421478 4.55354616
4.13003835 5.57711986 4.55881684
2.75140685 3.18674248 4.56101233
12.44196844 5.58176864 4.53989036
6.90381661 0.78257114 4.53573964
11.05913151 7.98180920 4.53910362
4.12757063 0.77814416 4.53853971
13.83148350 7.98346316 4.53470421
9.67122200 5.57940599 4.54156581
8.28933445 3.17805606 4.53195005
6.90110824 5.58564852 4.54149986
11.05972273 3.17914181 4.53570972
8.28469120 7.98195418 4.53990140
1.35424937 0.78296001 4.53438725
5.51155138 7.98391097 4.53617659
9.67276281 0.78171046 4.54278020
6.92383452 3.96872783 6.81439459
5.52202448 1.55309562 6.83383443
4.12465390 3.96553167 6.88948316
8.29028041 1.56975352 6.85059012
5.52276292 6.39346691 6.83944677
15.21357595 8.78047982 6.84260448
13.81578192 6.38846412 6.83614264
12.44480332 8.77421894 6.84286857
2.73550299 1.55557263 6.83589134
12.42605721 3.97525947 6.83925212
11.05805555 1.57328257 6.84552425
9.67849686 3.97332188 6.84886440
9.67330907 8.76938582 6.84386158
8.29612486 6.37738731 6.85442474
6.90354682 8.77678082 6.84148945
11.05573085 6.37588457 6.84649750
7.57641332 3.36036025 9.49545709
7.48333418 5.06336438 9.21693338
5.30828304 4.38586996 9.40050074
4.17590031 5.31574702 9.34434359
7.10949535 4.48616224 9.88179111
4.41344679 4.46001792 9.12841852
8.58255971 4.22775108 11.41942656
6.46214424 5.44158082 11.98154306
7.24363408 4.46445758 11.61436475
--------------------------------------------------------------------------------------------------------
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 4715 (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 : 9016
total energy-change (2. order) : 0.4244637E+04 (-0.2540476E+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] -14437.884571
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010591 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64163488
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -402340.42075671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.93994403
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00258621
eigenvalues EBANDS = 2453.09758975
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4244.63724539 eV
energy without entropy = 4244.63983160 energy(sigma->0) = 4244.63810746
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.4343489E+04 (-0.3948880E+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] -14437.884571
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010591 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64163488
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -402340.42075671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.93994403
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00379318
eigenvalues EBANDS = -1890.39041298
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.85196431 eV
energy without entropy = -98.84817114 energy(sigma->0) = -98.85069992
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10272
total energy-change (2. order) :-0.3243693E+03 (-0.3032573E+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] -14437.884571
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010591 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64163488
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -402340.42075671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.93994403
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01126865
eigenvalues EBANDS = -2214.77477939
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.22126890 eV
energy without entropy = -423.23253755 energy(sigma->0) = -423.22502512
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10936
total energy-change (2. order) :-0.8443421E+01 (-0.8345321E+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] -14437.884571
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010591 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64163488
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -402340.42075671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.93994403
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01361597
eigenvalues EBANDS = -2223.22054761
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.66468980 eV
energy without entropy = -431.67830577 energy(sigma->0) = -431.66922846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11408
total energy-change (2. order) :-0.2937027E+00 (-0.2926198E+00)
number of electron 674.0000010 magnetization 69.8058598
augmentation part 188.7600876 magnetization 54.4733472
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem
Tr[quadrupol] -14437.884571
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010591 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10828E+02 rms(broyden)= 0.10827E+02
rms(prec ) = 0.10891E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64163488
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -402340.42075671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.93994403
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01393465
eigenvalues EBANDS = -2223.51456897
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.95839248 eV
energy without entropy = -431.97232712 energy(sigma->0) = -431.96303736
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9688
total energy-change (2. order) : 0.5387178E+02 (-0.1069757E+02)
number of electron 674.0000011 magnetization 66.5209868
augmentation part 199.4161407 magnetization 49.9922251
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.444016 electrons x Angstroem
Tr[quadrupol] -14428.268193
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005768 eV
added-field ion interaction 22.479434 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71738E+01 rms(broyden)= 0.71734E+01
rms(prec ) = 0.75723E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0212
1.0212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.12589183
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401588.93804142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.75577477
PAW double counting = 52790.41631610 -51082.19314230
entropy T*S EENTRO = 0.01187961
eigenvalues EBANDS = -2861.79479022
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.08661569 eV
energy without entropy = -378.09849530 energy(sigma->0) = -378.09057556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11524
total energy-change (2. order) :-0.4365641E+03 (-0.4954129E+02)
number of electron 674.0000009 magnetization 64.7839839
augmentation part 181.1441330 magnetization 47.7696027
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -6.701695 electrons x Angstroem
Tr[quadrupol] -14441.741525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.313931 eV
added-field ion interaction -259.308795 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15493E+02 rms(broyden)= 0.15492E+02
rms(prec ) = 0.20258E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6897
1.2165 0.1628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1093.02949981
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -402511.91671900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.81086021
PAW double counting = 58067.22556156 -56399.66811541
entropy T*S EENTRO = -0.00099055
eigenvalues EBANDS = -2040.66027675
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -814.65068419 eV
energy without entropy = -814.64969365 energy(sigma->0) = -814.65035401
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10069
total energy-change (2. order) : 0.3085437E+03 (-0.1236228E+02)
number of electron 674.0000011 magnetization 62.3003608
augmentation part 196.3219218 magnetization 49.6100616
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 2.734014 electrons x Angstroem
Tr[quadrupol] -14441.017980
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.218678 eV
added-field ion interaction 105.787259 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94459E+01 rms(broyden)= 0.94455E+01
rms(prec ) = 0.10801E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6831
1.5366 0.3460 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1459.22080630
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -402094.93250461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.55355701
PAW double counting = 60622.16508962 -58981.32032149
entropy T*S EENTRO = -0.00024330
eigenvalues EBANDS = -2489.32289829
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -506.10701882 eV
energy without entropy = -506.10677552 energy(sigma->0) = -506.10693772
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10212
total energy-change (2. order) : 0.1029524E+03 (-0.7377430E+01)
number of electron 674.0000011 magnetization 60.3941860
augmentation part 201.2565965 magnetization 47.8401243
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.216335 electrons x Angstroem
Tr[quadrupol] -14417.048960
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001369 eV
added-field ion interaction 9.661597 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53707E+01 rms(broyden)= 0.53705E+01
rms(prec ) = 0.68496E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7080
1.6977 0.5921 0.4157 0.1265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.31245308
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401433.00838480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62722410
PAW double counting = 63367.57738724 -61752.26491099
entropy T*S EENTRO = 0.00770790
eigenvalues EBANDS = -2930.93559867
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.15462620 eV
energy without entropy = -403.16233411 energy(sigma->0) = -403.15719550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10214
total energy-change (2. order) : 0.1970891E+02 (-0.4086585E+01)
number of electron 674.0000011 magnetization 58.7627385
augmentation part 200.6131761 magnetization 42.8801997
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -1.755751 electrons x Angstroem
Tr[quadrupol] -14438.192056
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.090184 eV
added-field ion interaction -67.935305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39179E+01 rms(broyden)= 0.39177E+01
rms(prec ) = 0.54756E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6942
1.8546 0.6622 0.4120 0.4120 0.1305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.62673646
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401967.90301831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66904834
PAW double counting = 63318.14422807 -61692.50287055
entropy T*S EENTRO = 0.01954014
eigenvalues EBANDS = -2309.02887912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44571903 eV
energy without entropy = -383.46525917 energy(sigma->0) = -383.45223241
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10311
total energy-change (2. order) :-0.4965870E+01 (-0.2402793E+01)
number of electron 674.0000011 magnetization 56.7326850
augmentation part 199.9278349 magnetization 40.9876569
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.321384 electrons x Angstroem
Tr[quadrupol] -14453.038890
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003022 eV
added-field ion interaction -8.599761 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46579E+01 rms(broyden)= 0.46577E+01
rms(prec ) = 0.59632E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6882
2.1930 0.7613 0.4222 0.4222 0.1336 0.1970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.04944235
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -402244.02881007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.17642222
PAW double counting = 63818.51159409 -62193.75139195
entropy T*S EENTRO = -0.02219910
eigenvalues EBANDS = -2097.87614204
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.41158857 eV
energy without entropy = -388.38938947 energy(sigma->0) = -388.40418887
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9878
total energy-change (2. order) : 0.1603213E+02 (-0.6334494E+00)
number of electron 674.0000011 magnetization 56.1065903
augmentation part 200.2222440 magnetization 40.8325778
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.028649 electrons x Angstroem
Tr[quadrupol] -14447.183373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction -0.510175 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29076E+01 rms(broyden)= 0.29075E+01
rms(prec ) = 0.35646E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6513
2.0411 0.7018 0.7018 0.3740 0.3740 0.1323 0.2341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.14202681
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -402127.86763459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.65479569
PAW double counting = 64931.55258290 -63316.43639151
entropy T*S EENTRO = -0.00388242
eigenvalues EBANDS = -2195.95045132
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.37945850 eV
energy without entropy = -372.37557608 energy(sigma->0) = -372.37816436
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10219
total energy-change (2. order) : 0.2025985E+01 (-0.4084346E+00)
number of electron 674.0000011 magnetization 55.5013758
augmentation part 200.8479335 magnetization 39.3894217
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.156557 electrons x Angstroem
Tr[quadrupol] -14441.992979
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000717 eV
added-field ion interaction 2.787916 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24137E+01 rms(broyden)= 0.24137E+01
rms(prec ) = 0.30684E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6002
2.0687 0.6092 0.6092 0.4396 0.4396 0.1328 0.2995 0.2026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.43942417
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401993.10686008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.73009116
PAW double counting = 64516.71713795 -62898.33070823
entropy T*S EENTRO = -0.00225130
eigenvalues EBANDS = -2335.32980278
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.35347316 eV
energy without entropy = -370.35122186 energy(sigma->0) = -370.35272273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10269
total energy-change (2. order) : 0.4682500E+00 (-0.1583892E+00)
number of electron 674.0000011 magnetization 54.2324087
augmentation part 200.9127412 magnetization 38.2609299
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.205289 electrons x Angstroem
Tr[quadrupol] -14437.985383
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001233 eV
added-field ion interaction 3.655718 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14389E+01 rms(broyden)= 0.14388E+01
rms(prec ) = 0.16217E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6024
2.1383 0.7048 0.7048 0.5536 0.3692 0.3692 0.1326 0.2435 0.2055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.30671079
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401911.40313346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.30229746
PAW double counting = 64564.31843694 -62946.06223976
entropy T*S EENTRO = -0.01498763
eigenvalues EBANDS = -2414.86180337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.88522312 eV
energy without entropy = -369.87023548 energy(sigma->0) = -369.88022724
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10440
total energy-change (2. order) :-0.3305873E+01 (-0.1257114E+00)
number of electron 674.0000011 magnetization 51.6232671
augmentation part 201.1406459 magnetization 35.4106092
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.320544 electrons x Angstroem
Tr[quadrupol] -14433.071359
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003006 eV
added-field ion interaction 5.708141 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12540E+01 rms(broyden)= 0.12538E+01
rms(prec ) = 0.14443E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6382
2.1233 0.8530 0.8530 0.6250 0.6250 0.3729 0.3729 0.1326 0.2215 0.2027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.35736005
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401820.82348262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.34627926
PAW double counting = 64859.16413420 -63242.96830501
entropy T*S EENTRO = -0.00526783
eigenvalues EBANDS = -2505.79131012
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.19109615 eV
energy without entropy = -373.18582831 energy(sigma->0) = -373.18934020
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10862
total energy-change (2. order) :-0.7334298E+01 (-0.1685069E+00)
number of electron 674.0000011 magnetization 50.4066929
augmentation part 201.2409087 magnetization 34.7932242
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.489079 electrons x Angstroem
Tr[quadrupol] -14431.602205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006998 eV
added-field ion interaction 10.168581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16840E+01 rms(broyden)= 0.16836E+01
rms(prec ) = 0.19784E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6229
1.9632 0.9345 0.9345 0.7022 0.7022 0.3653 0.3653 0.3251 0.1326 0.2355
0.1916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.81380908
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401817.37121887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.32546728
PAW double counting = 64919.77994890 -63302.30145850
entropy T*S EENTRO = -0.01908460
eigenvalues EBANDS = -2518.28235370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.52539448 eV
energy without entropy = -380.50630988 energy(sigma->0) = -380.51903294
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10278
total energy-change (2. order) : 0.8419679E+00 (-0.7344892E-01)
number of electron 674.0000011 magnetization 47.5761512
augmentation part 200.4992711 magnetization 31.5942219
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.365030 electrons x Angstroem
Tr[quadrupol] -14433.847446
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003898 eV
added-field ion interaction 7.589432 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10791E+01 rms(broyden)= 0.10786E+01
rms(prec ) = 0.13174E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6668
1.8487 1.8487 0.7158 0.7158 0.7565 0.6270 0.3622 0.3622 0.1326 0.2435
0.2023 0.1868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.23775878
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401877.74432969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.84972282
PAW double counting = 64786.61410538 -63167.39661142
entropy T*S EENTRO = -0.00189366
eigenvalues EBANDS = -2456.77167475
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.68342662 eV
energy without entropy = -379.68153295 energy(sigma->0) = -379.68279539
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11308
total energy-change (2. order) :-0.6382563E+01 (-0.1466194E+00)
number of electron 674.0000011 magnetization 45.4786269
augmentation part 200.2588127 magnetization 30.4438680
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.337218 electrons x Angstroem
Tr[quadrupol] -14434.900431
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003327 eV
added-field ion interaction 7.011193 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80021E+00 rms(broyden)= 0.80018E+00
rms(prec ) = 0.94639E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6649
1.9580 1.9580 0.8905 0.6601 0.6601 0.6429 0.3735 0.3735 0.1326 0.2916
0.2916 0.2227 0.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.66009155
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401912.10645309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.22962207
PAW double counting = 64765.85731805 -63145.14954660
entropy T*S EENTRO = -0.00024926
eigenvalues EBANDS = -2425.08626793
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.06598927 eV
energy without entropy = -386.06574001 energy(sigma->0) = -386.06590619
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10759
total energy-change (2. order) :-0.3117490E+01 (-0.6586981E-01)
number of electron 674.0000011 magnetization 43.6717174
augmentation part 200.7373994 magnetization 29.2182367
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.471784 electrons x Angstroem
Tr[quadrupol] -14434.012112
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006512 eV
added-field ion interaction 22.477639 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10954E+01 rms(broyden)= 0.10949E+01
rms(prec ) = 0.12067E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6625
2.0458 2.0458 0.8684 0.8684 0.6756 0.6756 0.3797 0.3797 0.1326 0.2909
0.2520 0.2520 0.1943 0.2137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.12335308
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401881.73945490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.29903136
PAW double counting = 64814.75395486 -63194.20837050
entropy T*S EENTRO = -0.01289134
eigenvalues EBANDS = -2471.92859787
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.18347937 eV
energy without entropy = -389.17058803 energy(sigma->0) = -389.17918226
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10706
total energy-change (2. order) :-0.8841051E+00 (-0.4027688E-01)
number of electron 674.0000011 magnetization 39.4211625
augmentation part 200.7479762 magnetization 25.3905233
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.482979 electrons x Angstroem
Tr[quadrupol] -14434.119910
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006824 eV
added-field ion interaction 27.334053 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10169E+01 rms(broyden)= 0.10169E+01
rms(prec ) = 0.11206E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7143
2.6537 1.9710 0.9367 0.9367 0.7487 0.7487 0.4557 0.3784 0.3784 0.3703
0.3703 0.1326 0.2308 0.2161 0.1870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.97945409
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401875.99630649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.94418355
PAW double counting = 64816.18599527 -63195.91931319
entropy T*S EENTRO = -0.01516481
eigenvalues EBANDS = -2482.77592881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.06758446 eV
energy without entropy = -390.05241966 energy(sigma->0) = -390.06252953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12763
total energy-change (2. order) :-0.5200894E+01 (-0.2184546E+00)
number of electron 674.0000011 magnetization 36.9386339
augmentation part 200.7398851 magnetization 24.5004506
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.492256 electrons x Angstroem
Tr[quadrupol] -14434.204958
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007089 eV
added-field ion interaction 26.390394 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10082E+01 rms(broyden)= 0.10082E+01
rms(prec ) = 0.11144E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7193
2.8769 2.0090 0.9836 0.9836 0.7623 0.7623 0.5135 0.5135 0.3661 0.3661
0.3370 0.1326 0.2645 0.2354 0.2146 0.1880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.03553052
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401871.75657820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.50317641
PAW double counting = 64753.22868181 -63132.93226701
entropy T*S EENTRO = -0.01724283
eigenvalues EBANDS = -2487.85927523
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.26847860 eV
energy without entropy = -395.25123576 energy(sigma->0) = -395.26273099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11648
total energy-change (2. order) :-0.2204232E+01 (-0.6933511E-01)
number of electron 674.0000011 magnetization 33.3692110
augmentation part 200.6949884 magnetization 21.9149891
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.472701 electrons x Angstroem
Tr[quadrupol] -14434.484288
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006537 eV
added-field ion interaction 25.342063 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90462E+00 rms(broyden)= 0.90461E+00
rms(prec ) = 0.10076E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7573
3.1980 2.1443 1.2455 1.2455 0.7021 0.7021 0.6463 0.6463 0.3732 0.3732
0.3111 0.3111 0.1326 0.2408 0.2129 0.1872 0.2015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.98775162
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401874.61092261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.90995569
PAW double counting = 64697.23481502 -63076.80816500
entropy T*S EENTRO = -0.01693106
eigenvalues EBANDS = -2484.69871049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.47271088 eV
energy without entropy = -397.45577982 energy(sigma->0) = -397.46706719
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12139
total energy-change (2. order) :-0.2935713E+01 (-0.1050936E+00)
number of electron 674.0000011 magnetization 30.2701931
augmentation part 200.5211664 magnetization 20.3498836
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.384611 electrons x Angstroem
Tr[quadrupol] -14435.421377
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004328 eV
added-field ion interaction 18.324362 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75674E+00 rms(broyden)= 0.75671E+00
rms(prec ) = 0.86086E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7823
3.6879 2.1286 1.2707 1.2707 0.6761 0.6761 0.7216 0.7216 0.5627 0.3754
0.3754 0.3257 0.3257 0.1326 0.2333 0.2165 0.1883 0.1926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.97226019
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401893.28801126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.48752677
PAW double counting = 64580.94541090 -62960.22752601
entropy T*S EENTRO = -0.01917121
eigenvalues EBANDS = -2459.80840955
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.40842423 eV
energy without entropy = -400.38925302 energy(sigma->0) = -400.40203382
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11773
total energy-change (2. order) :-0.2099708E+01 (-0.5771965E-01)
number of electron 674.0000011 magnetization 29.6749889
augmentation part 200.2105974 magnetization 21.7039414
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.286226 electrons x Angstroem
Tr[quadrupol] -14436.465247
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002397 eV
added-field ion interaction 12.782938 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76440E+00 rms(broyden)= 0.76392E+00
rms(prec ) = 0.87373E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7525
3.7007 2.1433 1.2845 1.2845 0.6895 0.6895 0.6842 0.6842 0.5463 0.3757
0.3757 0.3261 0.3261 0.1326 0.2346 0.2159 0.1881 0.1929 0.2234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.43276674
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401909.62349585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.76831572
PAW double counting = 64505.59900722 -62884.82498807
entropy T*S EENTRO = -0.02694326
eigenvalues EBANDS = -2438.36229032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.50813188 eV
energy without entropy = -402.48118863 energy(sigma->0) = -402.49915080
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10456
total energy-change (2. order) :-0.6948047E+00 (-0.4616661E-02)
number of electron 674.0000011 magnetization 29.7334444
augmentation part 200.2051390 magnetization 22.0386618
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.273578 electrons x Angstroem
Tr[quadrupol] -14436.451036
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002190 eV
added-field ion interaction 8.953047 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74912E+00 rms(broyden)= 0.74909E+00
rms(prec ) = 0.86206E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7473
3.6892 2.1093 1.2731 1.2731 0.6758 0.6943 0.6943 0.7184 0.7184 0.5834
0.3749 0.3749 0.3232 0.3232 0.1326 0.2341 0.2162 0.1882 0.1937 0.1558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.60308275
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401909.21605356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.13287358
PAW double counting = 64497.85757636 -62877.08247280
entropy T*S EENTRO = -0.02605488
eigenvalues EBANDS = -2435.00138395
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.20293657 eV
energy without entropy = -403.17688169 energy(sigma->0) = -403.19425161
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11048
total energy-change (2. order) : 0.3353697E+00 (-0.1049493E-02)
number of electron 674.0000011 magnetization 29.5358550
augmentation part 200.2058817 magnetization 21.8140834
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.276868 electrons x Angstroem
Tr[quadrupol] -14436.441895
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002243 eV
added-field ion interaction 10.712852 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74739E+00 rms(broyden)= 0.74739E+00
rms(prec ) = 0.85931E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7142
3.6821 2.1098 1.2708 1.2708 0.7119 0.6943 0.6943 0.7200 0.7200 0.5863
0.3749 0.3749 0.3232 0.3232 0.1326 0.2341 0.2162 0.1882 0.1937 0.1485
0.0294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.36283517
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401909.20788531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.45822280
PAW double counting = 64499.10370338 -62878.33824944
entropy T*S EENTRO = -0.02610761
eigenvalues EBANDS = -2436.74958177
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.86756685 eV
energy without entropy = -402.84145924 energy(sigma->0) = -402.85886431
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10501
total energy-change (2. order) :-0.8096737E-01 (-0.3813334E-03)
number of electron 674.0000011 magnetization 28.4870428
augmentation part 200.2022934 magnetization 20.8522808
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.273609 electrons x Angstroem
Tr[quadrupol] -14436.537655
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002190 eV
added-field ion interaction 11.403117 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74383E+00 rms(broyden)= 0.74383E+00
rms(prec ) = 0.85613E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7469
3.7933 2.1263 1.2917 1.2917 0.8607 0.8607 0.6993 0.6993 0.7261 0.7261
0.5944 0.3746 0.3746 0.3205 0.3205 0.1326 0.2328 0.2165 0.1881 0.1941
0.2044 0.2044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.05315236
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401909.78101849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.40864822
PAW double counting = 64497.93703991 -62877.14979743
entropy T*S EENTRO = -0.02595994
eigenvalues EBANDS = -2436.92009477
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.94853422 eV
energy without entropy = -402.92257427 energy(sigma->0) = -402.93988090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12666
total energy-change (2. order) :-0.5524274E+00 (-0.3919901E-02)
number of electron 674.0000011 magnetization 27.8920696
augmentation part 200.1938783 magnetization 20.7188496
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.247242 electrons x Angstroem
Tr[quadrupol] -14436.847883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001788 eV
added-field ion interaction 8.828848 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72292E+00 rms(broyden)= 0.72292E+00
rms(prec ) = 0.83253E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7138
3.7915 2.1256 1.2913 1.2913 0.8477 0.8477 0.6993 0.6993 0.7261 0.7261
0.5946 0.3746 0.3746 0.3205 0.3205 0.1326 0.2327 0.2165 0.1881 0.1942
0.2048 0.2048 0.0125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.47928541
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401914.43859972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.98619679
PAW double counting = 64497.86941820 -62877.02060334
entropy T*S EENTRO = -0.02396723
eigenvalues EBANDS = -2429.88218761
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.50096157 eV
energy without entropy = -403.47699434 energy(sigma->0) = -403.49297249
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11283
total energy-change (2. order) :-0.2946278E+00 (-0.9187202E-03)
number of electron 674.0000011 magnetization 27.7608660
augmentation part 200.1901671 magnetization 20.8544095
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.233332 electrons x Angstroem
Tr[quadrupol] -14437.060402
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001593 eV
added-field ion interaction 7.635955 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70823E+00 rms(broyden)= 0.70823E+00
rms(prec ) = 0.81468E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7680
3.8374 2.1510 1.4204 1.4204 1.2849 1.2849 0.6983 0.6983 0.7220 0.7220
0.5753 0.4197 0.4197 0.3753 0.3753 0.3209 0.3209 0.1326 0.2357 0.2357
0.2150 0.1874 0.1898 0.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.28658778
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401916.37279090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.74166572
PAW double counting = 64493.03571649 -62872.14537501
entropy T*S EENTRO = -0.02273599
eigenvalues EBANDS = -2426.84815338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.79558937 eV
energy without entropy = -403.77285338 energy(sigma->0) = -403.78801071
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10329
total energy-change (2. order) :-0.8636080E-01 (-0.9426534E-04)
number of electron 674.0000011 magnetization 25.7802948
augmentation part 200.1916968 magnetization 18.9325760
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.231662 electrons x Angstroem
Tr[quadrupol] -14437.102348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001570 eV
added-field ion interaction 7.581331 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70483E+00 rms(broyden)= 0.70483E+00
rms(prec ) = 0.80967E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8068
3.9423 2.1941 1.9122 1.9122 1.2796 1.2796 0.7029 0.7029 0.7178 0.7178
0.6087 0.6087 0.5781 0.3745 0.3745 0.3185 0.3185 0.1326 0.2421 0.2421
0.2344 0.2154 0.1885 0.1914 0.1801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.23198639
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401916.63336679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.65916178
PAW double counting = 64491.15958768 -62870.26282618
entropy T*S EENTRO = -0.02252371
eigenvalues EBANDS = -2426.54346527
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.88195017 eV
energy without entropy = -403.85942646 energy(sigma->0) = -403.87444227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15790
total energy-change (2. order) :-0.6865434E+00 (-0.6396704E-02)
number of electron 674.0000011 magnetization 25.7552988
augmentation part 200.1712736 magnetization 19.9191684
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.201722 electrons x Angstroem
Tr[quadrupol] -14437.770900
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001190 eV
added-field ion interaction 6.601497 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69223E+00 rms(broyden)= 0.69223E+00
rms(prec ) = 0.77990E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7712
3.9484 2.1830 1.8073 1.8073 1.2774 1.2774 0.7028 0.7028 0.7173 0.7173
0.5899 0.5899 0.5769 0.3745 0.3745 0.1398 0.3185 0.3185 0.1326 0.2429
0.2429 0.2344 0.2154 0.1910 0.1887 0.1810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.25253224
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401921.30746902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.02975006
PAW double counting = 64462.69342399 -62841.71528933
entropy T*S EENTRO = -0.01825712
eigenvalues EBANDS = -2421.03268032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.56849357 eV
energy without entropy = -404.55023645 energy(sigma->0) = -404.56240786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10706
total energy-change (2. order) :-0.4513193E-01 (-0.5029625E-04)
number of electron 674.0000011 magnetization 26.6994329
augmentation part 200.1712833 magnetization 20.8736101
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.201228 electrons x Angstroem
Tr[quadrupol] -14437.770050
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001185 eV
added-field ion interaction 6.585357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69152E+00 rms(broyden)= 0.69152E+00
rms(prec ) = 0.77939E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7664
3.9165 2.1992 1.9955 1.9955 1.2751 1.2751 0.6964 0.6964 0.7179 0.7179
0.5995 0.5995 0.5899 0.3746 0.3746 0.3191 0.3191 0.2104 0.2104 0.1326
0.2344 0.2344 0.2333 0.2154 0.1917 0.1885 0.1796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.23639755
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401921.35007244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.98379689
PAW double counting = 64462.29985416 -62841.32813767
entropy T*S EENTRO = -0.01829389
eigenvalues EBANDS = -2420.96666603
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.61362550 eV
energy without entropy = -404.59533161 energy(sigma->0) = -404.60752753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14819
total energy-change (2. order) : 0.2207275E+00 (-0.1307455E-02)
number of electron 674.0000011 magnetization 31.9273758
augmentation part 200.1719873 magnetization 25.5538317
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.204379 electrons x Angstroem
Tr[quadrupol] -14437.601007
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001222 eV
added-field ion interaction 6.688450 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68508E+00 rms(broyden)= 0.68508E+00
rms(prec ) = 0.77832E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9186
4.8214 4.5410 2.1685 1.5299 1.5299 1.2874 1.2874 0.7113 0.7113 0.7524
0.7524 0.7417 0.6846 0.6846 0.3742 0.3742 0.3140 0.3140 0.3145 0.3145
0.1326 0.2395 0.2395 0.2153 0.1895 0.1895 0.1835 0.1223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.33945362
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401923.13400967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.23317004
PAW double counting = 64489.16840456 -62868.19532804
entropy T*S EENTRO = -0.02067624
eigenvalues EBANDS = -2419.31340818
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.39289798 eV
energy without entropy = -404.37222174 energy(sigma->0) = -404.38600590
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17918
total energy-change (2. order) : 0.6523003E+00 (-0.3636367E-01)
number of electron 674.0000011 magnetization 38.1294490
augmentation part 200.1273461 magnetization 28.8610958
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.192849 electrons x Angstroem
Tr[quadrupol] -14437.112673
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001088 eV
added-field ion interaction 6.311125 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65532E+00 rms(broyden)= 0.65530E+00
rms(prec ) = 0.74184E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0085
7.8545 4.6947 2.1998 1.5020 1.5020 1.2980 1.2980 0.7118 0.7118 0.7769
0.7769 0.8195 0.6716 0.6716 0.3742 0.3742 0.3132 0.3132 0.3169 0.3169
0.1326 0.2404 0.2404 0.2339 0.2153 0.1895 0.1895 0.1832 0.1226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.96226218
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401940.33629407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.48316010
PAW double counting = 64587.82625992 -62966.44478543
entropy T*S EENTRO = -0.01443659
eigenvalues EBANDS = -2402.74625972
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.74059768 eV
energy without entropy = -403.72616110 energy(sigma->0) = -403.73578549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17919
total energy-change (2. order) : 0.8801958E+00 (-0.3372357E-01)
number of electron 674.0000011 magnetization 28.2235571
augmentation part 200.0061455 magnetization 17.1696182
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.182960 electrons x Angstroem
Tr[quadrupol] -14436.502734
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000979 eV
added-field ion interaction 5.987520 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79621E+00 rms(broyden)= 0.79619E+00
rms(prec ) = 0.86046E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8806
5.7462 3.0038 2.1075 1.4578 1.4578 1.3277 1.3277 1.0490 0.9119 0.7109
0.7109 0.7655 0.7655 0.6390 0.6390 0.3742 0.3742 0.3459 0.3153 0.3153
0.1326 0.3004 0.2578 0.2449 0.2374 0.2153 0.1895 0.1895 0.1834 0.1225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.63876646
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401953.52654801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.07345698
PAW double counting = 64655.82311921 -63033.96658896
entropy T*S EENTRO = -0.01117144
eigenvalues EBANDS = -2390.42093209
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.86040191 eV
energy without entropy = -402.84923047 energy(sigma->0) = -402.85667810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.1514489E+01 (-0.6465069E-01)
number of electron 674.0000011 magnetization 16.9874965
augmentation part 200.0564216 magnetization 9.0603665
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.145351 electrons x Angstroem
Tr[quadrupol] -14438.484393
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000618 eV
added-field ion interaction 4.756728 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65145E+00 rms(broyden)= 0.65143E+00
rms(prec ) = 0.69665E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9588
8.0178 2.3736 2.3736 2.1154 1.5360 1.5360 1.2105 1.2105 0.8905 0.7112
0.7112 0.8090 0.8090 0.6313 0.6313 0.3742 0.3742 0.3823 0.3823 0.3162
0.3162 0.1326 0.2844 0.2468 0.2375 0.2153 0.1895 0.1895 0.1834 0.2089
0.1223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.40833542
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401956.48925665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.27791651
PAW double counting = 64568.23922438 -62946.52163580
entropy T*S EENTRO = -0.01913344
eigenvalues EBANDS = -2385.79983744
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.37489109 eV
energy without entropy = -404.35575765 energy(sigma->0) = -404.36851328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.1738334E+01 (-0.9404453E-01)
number of electron 674.0000011 magnetization 2.7919067
augmentation part 199.9873596 magnetization -0.1783070
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.020115 electrons x Angstroem
Tr[quadrupol] -14441.050008
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 0.418226 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70138E+00 rms(broyden)= 0.70133E+00
rms(prec ) = 0.71411E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0599
11.1580 2.7553 2.7553 2.1420 1.6012 1.6012 1.1045 1.1045 0.8523 0.8523
0.7108 0.7108 0.7503 0.7503 0.5457 0.4461 0.4461 0.3742 0.3742 0.3158
0.3158 0.1326 0.2798 0.2798 0.2381 0.2381 0.2153 0.1895 0.1895 0.1835
0.1814 0.1224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.07043930
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401969.07798903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.73182134
PAW double counting = 64415.22120367 -62793.12574067
entropy T*S EENTRO = -0.00480366
eigenvalues EBANDS = -2369.45765240
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.11322551 eV
energy without entropy = -406.10842186 energy(sigma->0) = -406.11162430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.2273898E+01 (-0.7054503E-01)
number of electron 674.0000011 magnetization 0.2562035
augmentation part 200.0747680 magnetization 0.1605159
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.129040 electrons x Angstroem
Tr[quadrupol] -14444.196637
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000487 eV
added-field ion interaction -7.688009 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50954E+00 rms(broyden)= 0.50948E+00
rms(prec ) = 0.51814E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0652
11.8788 2.9084 2.9084 2.0743 1.5964 1.5964 1.0218 1.0218 0.8362 0.8370
0.8370 0.7106 0.7106 0.6082 0.6082 0.5184 0.5184 0.3742 0.3742 0.3177
0.3177 0.1326 0.3151 0.2802 0.2802 0.2446 0.2380 0.2153 0.1895 0.1895
0.1831 0.1849 0.1224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.96372966
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401973.89655130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.35362659
PAW double counting = 64183.47669249 -62561.14686200
entropy T*S EENTRO = 0.00515855
eigenvalues EBANDS = -2356.67241344
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.38712352 eV
energy without entropy = -408.39228207 energy(sigma->0) = -408.38884304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17367
total energy-change (2. order) :-0.8769816E+00 (-0.6017027E-02)
number of electron 674.0000011 magnetization 0.7317673
augmentation part 200.1667023 magnetization 1.4529928
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.141608 electrons x Angstroem
Tr[quadrupol] -14444.604532
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000587 eV
added-field ion interaction -11.394329 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47905E+00 rms(broyden)= 0.47900E+00
rms(prec ) = 0.49981E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0488
11.7999 2.9692 2.9692 1.9967 1.6531 1.6531 0.9569 0.9569 0.7069 0.7069
0.7780 0.7780 0.8082 0.6491 0.6491 0.6296 0.6296 0.3742 0.3742 0.3668
0.3668 0.3141 0.3141 0.1326 0.2837 0.2837 0.2384 0.2384 0.2153 0.1895
0.1895 0.1835 0.1815 0.1224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.25731025
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401970.95516854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.37013844
PAW double counting = 64171.42808723 -62549.52460632
entropy T*S EENTRO = 0.00531075
eigenvalues EBANDS = -2355.37467289
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.26410516 eV
energy without entropy = -409.26941590 energy(sigma->0) = -409.26587541
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15790
total energy-change (2. order) :-0.8186069E-01 (-0.1552500E-02)
number of electron 674.0000011 magnetization 0.6819887
augmentation part 200.2478052 magnetization 1.5774452
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.142303 electrons x Angstroem
Tr[quadrupol] -14444.566340
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000592 eV
added-field ion interaction -12.723968 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48309E+00 rms(broyden)= 0.48302E+00
rms(prec ) = 0.52502E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0228
11.7325 2.9926 2.9926 1.9762 1.6749 1.6749 0.9397 0.9397 0.7737 0.7737
0.7038 0.7038 0.6782 0.6782 0.7372 0.7372 0.5806 0.3742 0.3742 0.3788
0.3788 0.3143 0.3143 0.1326 0.2848 0.2848 0.2383 0.2383 0.2153 0.1895
0.1895 0.1835 0.1809 0.1224 0.1146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.92766518
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401971.67958398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.26079312
PAW double counting = 64204.32615697 -62582.69042745
entropy T*S EENTRO = 0.00285616
eigenvalues EBANDS = -2353.02292178
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.34596584 eV
energy without entropy = -409.34882200 energy(sigma->0) = -409.34691790
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11722
total energy-change (2. order) : 0.8875865E-01 (-0.2026320E-03)
number of electron 674.0000011 magnetization 0.2840687
augmentation part 200.2822995 magnetization 1.2914571
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.141707 electrons x Angstroem
Tr[quadrupol] -14444.573943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000587 eV
added-field ion interaction -13.516322 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50620E+00 rms(broyden)= 0.50618E+00
rms(prec ) = 0.55474E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0987
14.2199 2.9150 2.9150 1.8703 1.7070 1.7070 1.0354 1.0354 1.0101 1.0101
0.7102 0.7102 0.7924 0.7250 0.7250 0.6738 0.6526 0.4221 0.3742 0.3742
0.4165 0.4165 0.3160 0.3160 0.1326 0.2883 0.2883 0.2153 0.2417 0.2389
0.2334 0.1895 0.1895 0.1835 0.1815 0.1224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.13531609
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401973.15268802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.34766387
PAW double counting = 64208.95184557 -62587.34724340
entropy T*S EENTRO = 0.00299592
eigenvalues EBANDS = -2350.72459316
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.25720720 eV
energy without entropy = -409.26020312 energy(sigma->0) = -409.25820584
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17707
total energy-change (2. order) :-0.6905393E+00 (-0.1104419E-01)
number of electron 674.0000011 magnetization -0.3966608
augmentation part 200.1124265 magnetization 0.1695208
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.125602 electrons x Angstroem
Tr[quadrupol] -14444.276332
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000462 eV
added-field ion interaction -11.980150 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42839E+00 rms(broyden)= 0.42793E+00
rms(prec ) = 0.46840E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1353
16.0532 2.9141 2.9141 1.8190 1.8190 1.6885 1.1016 1.1016 1.0396 1.0396
0.7105 0.7105 0.8663 0.8663 0.4389 0.6796 0.6796 0.5496 0.3742 0.3742
0.4371 0.4371 0.3162 0.3162 0.1326 0.2994 0.2994 0.2609 0.2396 0.2396
0.2153 0.2070 0.1895 0.1895 0.1835 0.1816 0.1224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.67161381
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401954.66644339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.56733586
PAW double counting = 64190.31015517 -62568.99363993
entropy T*S EENTRO = 0.00849265
eigenvalues EBANDS = -2370.37475658
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.94774648 eV
energy without entropy = -409.95623913 energy(sigma->0) = -409.95057736
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17765
total energy-change (2. order) :-0.4990873E+00 (-0.7814451E-02)
number of electron 674.0000011 magnetization 1.2339079
augmentation part 200.1207284 magnetization 1.9141854
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.237088 electrons x Angstroem
Tr[quadrupol] -14444.677843
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001644 eV
added-field ion interaction -14.125316 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34347E+00 rms(broyden)= 0.34340E+00
rms(prec ) = 0.36477E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1502
16.7481 3.0952 3.0952 1.8290 1.8290 1.6089 1.1269 1.1269 1.0656 1.0656
0.9443 0.9443 0.7106 0.7106 0.6773 0.6773 0.4368 0.5691 0.5691 0.3742
0.3742 0.4075 0.4075 0.3164 0.3164 0.1326 0.2879 0.2879 0.2443 0.2374
0.2374 0.2153 0.1895 0.1895 0.1835 0.1821 0.1726 0.1224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.52526476
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401944.67350933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.89193360
PAW double counting = 64202.65897061 -62581.79983370
entropy T*S EENTRO = 0.00880955
eigenvalues EBANDS = -2377.58796521
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.44683377 eV
energy without entropy = -410.45564333 energy(sigma->0) = -410.44977029
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17673
total energy-change (2. order) :-0.5238879E+00 (-0.6274067E-02)
number of electron 674.0000011 magnetization 2.3900646
augmentation part 200.1077365 magnetization 2.7156909
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.273029 electrons x Angstroem
Tr[quadrupol] -14444.487697
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002181 eV
added-field ion interaction -10.564307 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25093E+00 rms(broyden)= 0.25092E+00
rms(prec ) = 0.26853E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1587
17.4737 3.0839 3.0839 1.8847 1.8847 1.5850 1.1129 1.1129 1.1366 1.1366
0.9936 0.9936 0.7102 0.7102 0.7066 0.7066 0.4313 0.5600 0.5600 0.3742
0.3742 0.4631 0.4022 0.4022 0.3160 0.3160 0.1326 0.2880 0.2880 0.2153
0.2422 0.2378 0.2351 0.1895 0.1895 0.1835 0.1814 0.1224 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.08573755
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401936.84859318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.24254602
PAW double counting = 64239.05469262 -62618.46264023
entropy T*S EENTRO = 0.00590744
eigenvalues EBANDS = -2388.57786778
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.97072163 eV
energy without entropy = -410.97662907 energy(sigma->0) = -410.97269078
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16898
total energy-change (2. order) :-0.4307909E+00 (-0.2958496E-02)
number of electron 674.0000011 magnetization 1.5078848
augmentation part 200.0907401 magnetization 1.5232813
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.226775 electrons x Angstroem
Tr[quadrupol] -14443.920067
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001505 eV
added-field ion interaction -14.187501 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22381E+00 rms(broyden)= 0.22380E+00
rms(prec ) = 0.25011E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1978
19.4909 2.8455 2.8455 1.8863 1.8863 1.7660 1.2702 1.2702 1.1042 1.1042
1.0676 1.0676 0.7101 0.7101 0.7397 0.7397 0.4287 0.6131 0.6131 0.5702
0.3742 0.3742 0.4145 0.4145 0.3161 0.3161 0.1326 0.3074 0.2846 0.2846
0.2153 0.2430 0.2381 0.2333 0.1895 0.1895 0.1835 0.1815 0.1224 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.46322016
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401927.93226236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.71277371
PAW double counting = 64259.42040656 -62638.95396592
entropy T*S EENTRO = 0.00420867
eigenvalues EBANDS = -2393.64538930
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.40151256 eV
energy without entropy = -411.40572123 energy(sigma->0) = -411.40291545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16146
total energy-change (2. order) :-0.4086268E+00 (-0.2020190E-02)
number of electron 674.0000011 magnetization 0.8449870
augmentation part 200.0962351 magnetization 0.9656875
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.218914 electrons x Angstroem
Tr[quadrupol] -14443.598393
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001402 eV
added-field ion interaction -15.655180 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21611E+00 rms(broyden)= 0.21611E+00
rms(prec ) = 0.23796E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2320
21.0163 2.7980 2.7980 2.1159 1.9623 1.9623 1.2925 1.2925 1.1131 1.1131
1.0479 1.0479 0.7104 0.7104 0.8050 0.8050 0.4277 0.6553 0.6553 0.5841
0.3742 0.3742 0.4351 0.4136 0.4136 0.3162 0.3162 0.1326 0.2926 0.2926
0.2740 0.2153 0.2415 0.2388 0.2328 0.1895 0.1895 0.1835 0.1815 0.1224
0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.99564292
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401914.40285514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.18084614
PAW double counting = 64242.52757511 -62622.06472483
entropy T*S EENTRO = 0.00310213
eigenvalues EBANDS = -2405.57922163
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.81013936 eV
energy without entropy = -411.81324149 energy(sigma->0) = -411.81117341
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16039
total energy-change (2. order) :-0.2395663E+00 (-0.1818402E-02)
number of electron 674.0000011 magnetization 0.9755374
augmentation part 200.1092166 magnetization 1.1433980
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.220290 electrons x Angstroem
Tr[quadrupol] -14443.159651
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001420 eV
added-field ion interaction -16.410797 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19973E+00 rms(broyden)= 0.19973E+00
rms(prec ) = 0.21527E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2312
21.3976 2.8411 2.8411 2.1698 2.0582 2.0582 1.1213 1.1213 1.2186 1.2186
1.0387 1.0387 0.9189 0.9189 0.7105 0.7105 0.4274 0.6617 0.6617 0.5846
0.5339 0.3742 0.3742 0.3998 0.3998 0.3161 0.3161 0.3449 0.1326 0.2894
0.2894 0.2593 0.2153 0.2398 0.2398 0.2326 0.1895 0.1895 0.1835 0.1815
0.1224 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.24000825
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401898.17244399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.84466078
PAW double counting = 64244.29936515 -62623.84518531
entropy T*S EENTRO = 0.00307976
eigenvalues EBANDS = -2420.94868621
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.04970564 eV
energy without entropy = -412.05278540 energy(sigma->0) = -412.05073222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15319
total energy-change (2. order) :-0.1610742E+00 (-0.1084787E-02)
number of electron 674.0000011 magnetization 1.0042216
augmentation part 200.1270633 magnetization 1.0930623
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.206498 electrons x Angstroem
Tr[quadrupol] -14442.635769
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001247 eV
added-field ion interaction -15.383361 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18496E+00 rms(broyden)= 0.18496E+00
rms(prec ) = 0.19988E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2317
21.6323 2.8652 2.8652 2.3657 2.3657 1.7086 1.1297 1.1297 1.2896 1.2896
1.0500 1.0500 0.9890 0.9890 0.7103 0.7103 0.4272 0.6580 0.6580 0.5549
0.5549 0.5510 0.3742 0.3742 0.3995 0.3995 0.3161 0.3161 0.3303 0.1326
0.2842 0.2842 0.2153 0.2480 0.2405 0.2392 0.2325 0.1895 0.1895 0.1835
0.1815 0.1224 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.26761720
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401882.91078017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62954692
PAW double counting = 64270.18732596 -62649.81983091
entropy T*S EENTRO = 0.00280157
eigenvalues EBANDS = -2437.09695635
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.21077985 eV
energy without entropy = -412.21358142 energy(sigma->0) = -412.21171371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15292
total energy-change (2. order) :-0.3517601E-01 (-0.1199395E-02)
number of electron 674.0000011 magnetization 0.5341103
augmentation part 200.1403012 magnetization 0.5686032
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.188877 electrons x Angstroem
Tr[quadrupol] -14442.026615
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001044 eV
added-field ion interaction -14.070687 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19554E+00 rms(broyden)= 0.19554E+00
rms(prec ) = 0.20500E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2340
21.8629 2.8698 2.8698 2.6501 2.6501 1.4412 1.4412 1.4243 1.1319 1.1319
1.0865 1.0865 0.9753 0.9753 0.7102 0.7102 0.4271 0.6667 0.6667 0.6109
0.6109 0.5637 0.3742 0.3742 0.4013 0.4013 0.3648 0.3161 0.3161 0.1326
0.2892 0.2892 0.2724 0.2153 0.2430 0.2384 0.2345 0.2345 0.1895 0.1895
0.1835 0.1815 0.1224 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.58049450
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401866.35822134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.51316809
PAW double counting = 64295.78556361 -62675.55434291
entropy T*S EENTRO = 0.00248287
eigenvalues EBANDS = -2454.74459661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.24595586 eV
energy without entropy = -412.24843872 energy(sigma->0) = -412.24678348
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15650
total energy-change (2. order) :-0.4385359E-02 (-0.2348890E-02)
number of electron 674.0000011 magnetization 1.0500307
augmentation part 200.1555759 magnetization 1.1281035
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.184310 electrons x Angstroem
Tr[quadrupol] -14441.334687
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000994 eV
added-field ion interaction -13.180550 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25970E+00 rms(broyden)= 0.25969E+00
rms(prec ) = 0.26748E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1875
20.2011 2.7734 2.7734 3.0067 1.4569 1.4569 1.1262 1.1262 1.1522 1.1522
0.9682 0.9682 0.2846 0.7258 0.6925 0.6925 0.5217 0.5217 0.3943 0.3943
0.4460 0.2166 0.2166 0.3835 0.3835 0.1224 0.3555 0.2930 0.2885 0.2885
0.2695 0.1687 0.1765 0.1825 0.1904 0.1904 0.2423 0.2305 0.2343 0.2325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.47068205
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401847.04338113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.36584878
PAW double counting = 64306.79780570 -62686.72684894
entropy T*S EENTRO = 0.00184644
eigenvalues EBANDS = -2474.64579005
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.25034122 eV
energy without entropy = -412.25218765 energy(sigma->0) = -412.25095669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15637
total energy-change (2. order) : 0.1428475E-01 (-0.2378847E-02)
number of electron 674.0000011 magnetization 0.4758462
augmentation part 200.1481675 magnetization 0.4215567
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.170485 electrons x Angstroem
Tr[quadrupol] -14440.634992
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000850 eV
added-field ion interaction -11.683189 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33511E+00 rms(broyden)= 0.33511E+00
rms(prec ) = 0.35392E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1870
20.8772 3.0106 2.6583 2.6583 1.4418 1.4418 1.1892 1.1892 1.0345 1.0345
1.1075 1.1075 0.3289 0.7558 0.6761 0.6761 0.3172 0.3172 0.5503 0.5503
0.4714 0.4714 0.3899 0.3899 0.3671 0.1222 0.3350 0.2995 0.2995 0.2930
0.2712 0.1626 0.1667 0.1985 0.1822 0.1892 0.1892 0.2497 0.2288 0.2334
0.2359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.96818611
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401836.69179414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.30614765
PAW double counting = 64301.68670284 -62681.60905671
entropy T*S EENTRO = 0.00127947
eigenvalues EBANDS = -2486.42701762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.23605647 eV
energy without entropy = -412.23733594 energy(sigma->0) = -412.23648296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11595
total energy-change (2. order) :-0.3377057E-02 (-0.2252612E-03)
number of electron 674.0000011 magnetization 0.3139336
augmentation part 200.1467539 magnetization 0.3690899
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.189169 electrons x Angstroem
Tr[quadrupol] -14440.786970
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001047 eV
added-field ion interaction -12.399192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35232E+00 rms(broyden)= 0.35232E+00
rms(prec ) = 0.37406E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1791
21.0894 2.9949 2.6013 2.6013 1.4441 1.4441 1.2506 1.2506 1.0817 1.0817
1.1416 1.1416 0.2333 0.7414 0.5923 0.5923 0.6211 0.6211 0.4238 0.4238
0.5246 0.5246 0.3905 0.3905 0.1224 0.2471 0.2471 0.3642 0.3454 0.2917
0.2917 0.2918 0.1684 0.1766 0.1821 0.1911 0.1911 0.2712 0.2414 0.2307
0.2307 0.2364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.25198638
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401838.65531568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.28418599
PAW double counting = 64285.35477738 -62665.26082987
entropy T*S EENTRO = 0.00124966
eigenvalues EBANDS = -2483.74498332
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.23943352 eV
energy without entropy = -412.24068319 energy(sigma->0) = -412.23985008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11054
total energy-change (2. order) : 0.1666916E-01 (-0.9500536E-04)
number of electron 674.0000011 magnetization 0.3209296
augmentation part 200.1415709 magnetization 0.4045408
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.204030 electrons x Angstroem
Tr[quadrupol] -14440.898795
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001218 eV
added-field ion interaction -13.373289 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36985E+00 rms(broyden)= 0.36985E+00
rms(prec ) = 0.39176E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1572
21.0910 2.9998 2.6076 2.6076 1.4595 1.4595 1.2371 1.2371 1.1065 1.1065
1.1493 1.1493 0.5861 0.5861 0.7269 0.6523 0.6523 0.0771 0.2288 0.2288
0.4318 0.4318 0.5305 0.5305 0.3939 0.3939 0.1222 0.3653 0.3459 0.3020
0.3020 0.2950 0.2714 0.1681 0.1779 0.1829 0.1905 0.1905 0.2549 0.2368
0.2368 0.2271 0.2279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.27771869
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401841.93063785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.29709735
PAW double counting = 64279.35740870 -62659.26317366
entropy T*S EENTRO = 0.00137177
eigenvalues EBANDS = -2479.49204529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.22276437 eV
energy without entropy = -412.22413613 energy(sigma->0) = -412.22322162
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9152
total energy-change (2. order) : 0.9661967E-02 (-0.1453536E-04)
number of electron 674.0000011 magnetization 0.3072602
augmentation part 200.1442855 magnetization 0.3896213
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.196895 electrons x Angstroem
Tr[quadrupol] -14440.843518
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001134 eV
added-field ion interaction -12.905577 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36242E+00 rms(broyden)= 0.36242E+00
rms(prec ) = 0.38426E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1668
21.2374 3.0075 2.6034 2.6034 1.4633 1.4633 1.3045 1.3045 1.1031 1.1031
1.1439 1.1439 0.5970 0.5970 0.6717 0.6717 0.7276 0.6454 0.6454 0.5462
0.5462 0.4348 0.4348 0.3872 0.3872 0.3730 0.1234 0.1301 0.3420 0.3117
0.3117 0.2939 0.2756 0.2756 0.1678 0.1925 0.1868 0.1868 0.1815 0.2713
0.2450 0.2292 0.2317 0.2366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.74551476
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401840.07291858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.30504667
PAW double counting = 64280.55007606 -62660.45285177
entropy T*S EENTRO = 0.00136249
eigenvalues EBANDS = -2481.81882797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.21310240 eV
energy without entropy = -412.21446489 energy(sigma->0) = -412.21355656
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14376
total energy-change (2. order) :-0.6213847E-02 (-0.4442900E-03)
number of electron 674.0000011 magnetization 2.4667087
augmentation part 200.1610517 magnetization 2.5623138
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.155460 electrons x Angstroem
Tr[quadrupol] -14440.539812
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000707 eV
added-field ion interaction -10.189745 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31432E+00 rms(broyden)= 0.31432E+00
rms(prec ) = 0.33352E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9627
11.7154 2.3593 2.3593 2.6061 1.8255 0.7703 0.7703 1.1424 1.1424 0.9850
0.9850 1.0075 1.0075 0.7604 0.7604 0.7941 0.5701 0.5701 0.5367 0.5367
0.5439 0.4137 0.4137 0.1150 0.1351 0.3562 0.2924 0.2924 0.1687 0.1816
0.1880 0.1880 0.2103 0.2806 0.2806 0.2730 0.2623 0.2346 0.2346 0.2385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.46177353
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401829.67740641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.28257922
PAW double counting = 64285.53393179 -62665.42942836
entropy T*S EENTRO = 0.00129821
eigenvalues EBANDS = -2494.92156015
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.21931625 eV
energy without entropy = -412.22061445 energy(sigma->0) = -412.21974898
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17838
total energy-change (2. order) : 0.9439912E-01 (-0.4798686E-02)
number of electron 674.0000011 magnetization 2.0079636
augmentation part 200.1922393 magnetization 1.7312445
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.007869 electrons x Angstroem
Tr[quadrupol] -14439.654967
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.515764 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18773E+00 rms(broyden)= 0.18771E+00
rms(prec ) = 0.19526E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9773
12.4124 2.2972 2.2972 2.6023 2.0135 0.7816 0.7816 1.0962 1.0962 1.2100
1.2100 0.9880 0.9880 0.7967 0.7967 0.7753 0.6195 0.5758 0.5758 0.5174
0.5174 0.0916 0.4090 0.4090 0.1268 0.3391 0.3391 0.3597 0.3154 0.1676
0.1822 0.1858 0.1881 0.2095 0.2791 0.2791 0.2753 0.2579 0.2322 0.2368
0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.13646008
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401810.08025794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.43257254
PAW double counting = 64341.63081088 -62721.56928866
entropy T*S EENTRO = 0.00178544
eigenvalues EBANDS = -2524.20649540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.12491713 eV
energy without entropy = -412.12670257 energy(sigma->0) = -412.12551227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17195
total energy-change (2. order) :-0.2478245E+00 (-0.1498082E-02)
number of electron 674.0000011 magnetization 1.5877129
augmentation part 200.3568304 magnetization 1.6497777
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.063114 electrons x Angstroem
Tr[quadrupol] -14438.499875
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000117 eV
added-field ion interaction 3.760226 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20084E+00 rms(broyden)= 0.20040E+00
rms(prec ) = 0.21878E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9891
13.3190 2.3515 2.3515 2.6104 2.0536 0.7512 0.7512 1.4498 1.1034 1.1034
0.9641 0.9641 1.0371 0.7974 0.7974 0.7602 0.6293 0.6077 0.6077 0.5056
0.5056 0.4436 0.4241 0.4241 0.3695 0.1154 0.1333 0.3073 0.3073 0.2712
0.2712 0.2872 0.1724 0.1760 0.1815 0.1921 0.2097 0.2697 0.2559 0.2334
0.2372 0.2372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.41233537
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401778.58836917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.15199845
PAW double counting = 64360.30048488 -62740.24184928
entropy T*S EENTRO = -0.00031207
eigenvalues EBANDS = -2559.93652577
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.37274164 eV
energy without entropy = -412.37242958 energy(sigma->0) = -412.37263762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15682
total energy-change (2. order) :-0.5906867E-01 (-0.8521586E-03)
number of electron 674.0000011 magnetization 0.5838498
augmentation part 200.2140679 magnetization 0.4225872
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.036781 electrons x Angstroem
Tr[quadrupol] -14438.514854
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction 2.081596 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16435E+00 rms(broyden)= 0.16406E+00
rms(prec ) = 0.16977E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0226
14.1886 2.3462 2.3462 2.8466 2.4099 1.5928 0.7573 0.7573 1.1054 1.1054
0.9825 0.9825 0.9385 0.9385 0.7821 0.7821 0.8077 0.5420 0.5420 0.6218
0.5744 0.5744 0.0880 0.4266 0.4266 0.3668 0.3668 0.1248 0.3005 0.3005
0.2943 0.2943 0.2914 0.1672 0.1814 0.1814 0.1906 0.2104 0.2709 0.2571
0.2322 0.2375 0.2384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.73378221
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401781.69779254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.03367054
PAW double counting = 64337.16244406 -62717.08352673
entropy T*S EENTRO = 0.00177010
eigenvalues EBANDS = -2555.11165388
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.43181032 eV
energy without entropy = -412.43358041 energy(sigma->0) = -412.43240035
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16727
total energy-change (2. order) :-0.1430985E+00 (-0.9134478E-03)
number of electron 674.0000011 magnetization 0.3675913
augmentation part 200.2947037 magnetization 0.5000072
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.095206 electrons x Angstroem
Tr[quadrupol] -14437.387426
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000265 eV
added-field ion interaction 3.967855 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84822E-01 rms(broyden)= 0.84731E-01
rms(prec ) = 0.92177E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0428
15.0198 3.0346 2.3721 2.3721 2.4288 1.6502 0.7617 0.7617 1.1092 1.1092
0.9884 0.9884 1.0170 1.0170 0.7789 0.7789 0.8151 0.6472 0.5586 0.5586
0.5663 0.5663 0.5223 0.0975 0.4241 0.4077 0.3724 0.3724 0.1258 0.3089
0.3089 0.2933 0.2933 0.2915 0.1676 0.1810 0.1810 0.1907 0.2104 0.2711
0.2531 0.2322 0.2378 0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.61981509
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401753.73289621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.82054713
PAW double counting = 64329.24034918 -62709.14407622
entropy T*S EENTRO = 0.00215949
eigenvalues EBANDS = -2584.91030324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.57490885 eV
energy without entropy = -412.57706834 energy(sigma->0) = -412.57562868
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15818
total energy-change (2. order) :-0.8022918E-01 (-0.4073601E-03)
number of electron 674.0000011 magnetization 0.2912405
augmentation part 200.3237506 magnetization 0.5013005
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.122239 electrons x Angstroem
Tr[quadrupol] -14436.698198
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000437 eV
added-field ion interaction 5.094502 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91888E-01 rms(broyden)= 0.91846E-01
rms(prec ) = 0.99976E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9395
11.1863 2.7430 1.9104 1.9104 2.1299 1.4049 0.6625 0.6625 0.9822 0.9822
0.9833 0.9833 0.6520 0.6520 0.8228 0.8228 0.8015 0.6690 0.6690 0.5153
0.5153 0.4579 0.0959 0.3608 0.3608 0.1236 0.3670 0.3388 0.1673 0.1899
0.1803 0.1829 0.3067 0.2829 0.2747 0.2616 0.2315 0.2371 0.2530 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.74628980
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401739.22240046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.71375045
PAW double counting = 64326.02967502 -62705.92381977
entropy T*S EENTRO = 0.00134687
eigenvalues EBANDS = -2600.52947588
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.65513804 eV
energy without entropy = -412.65648491 energy(sigma->0) = -412.65558699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15699
total energy-change (2. order) :-0.5033218E-01 (-0.6257926E-03)
number of electron 674.0000011 magnetization 0.3983837
augmentation part 200.2687724 magnetization 0.4787882
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.147099 electrons x Angstroem
Tr[quadrupol] -14435.960472
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000633 eV
added-field ion interaction 4.813941 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47531E-01 rms(broyden)= 0.47246E-01
rms(prec ) = 0.49840E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9647
11.9311 2.5957 2.5957 1.9665 1.9665 1.5879 0.6666 0.6666 0.9761 0.9761
1.0563 1.0563 0.9458 0.6669 0.6669 0.8043 0.8043 0.7477 0.6508 0.4978
0.4978 0.0951 0.4202 0.3626 0.3626 0.3793 0.1233 0.3363 0.3363 0.1672
0.1896 0.1803 0.1830 0.3029 0.2836 0.2729 0.2633 0.2310 0.2374 0.2536
0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.46553322
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401728.04478388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.64129386
PAW double counting = 64315.55252640 -62695.42118677
entropy T*S EENTRO = 0.00255891
eigenvalues EBANDS = -2611.43090788
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.70547022 eV
energy without entropy = -412.70802912 energy(sigma->0) = -412.70632319
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15531
total energy-change (2. order) :-0.5407657E-01 (-0.4248383E-03)
number of electron 674.0000011 magnetization 0.2202222
augmentation part 200.2778576 magnetization 0.2590024
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.162107 electrons x Angstroem
Tr[quadrupol] -14435.361562
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000769 eV
added-field ion interaction 4.337750 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39323E-01 rms(broyden)= 0.39306E-01
rms(prec ) = 0.45918E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9846
12.1744 3.3354 2.5413 2.0480 2.0480 1.6870 0.6865 0.6865 0.9728 0.9728
1.1120 1.1120 1.0136 0.7988 0.7988 0.6478 0.6478 0.7352 0.6438 0.5006
0.5006 0.4832 0.4561 0.0866 0.3630 0.3630 0.1222 0.3670 0.3330 0.3271
0.1671 0.1895 0.1803 0.1833 0.2848 0.2776 0.2776 0.2599 0.2316 0.2369
0.2502 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.98920620
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401717.75473327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.58661774
PAW double counting = 64324.90792371 -62704.78835212
entropy T*S EENTRO = 0.00245438
eigenvalues EBANDS = -2621.23215937
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.75954679 eV
energy without entropy = -412.76200117 energy(sigma->0) = -412.76036492
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13706
total energy-change (2. order) :-0.4929244E-01 (-0.1890175E-03)
number of electron 674.0000011 magnetization 0.3383543
augmentation part 200.2645555 magnetization 0.3675888
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.169007 electrons x Angstroem
Tr[quadrupol] -14435.022572
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000836 eV
added-field ion interaction 4.018119 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25798E-01 rms(broyden)= 0.25723E-01
rms(prec ) = 0.31358E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9945
12.2627 3.9190 2.0716 2.0716 2.3481 1.6776 0.6835 0.6835 1.0023 1.0023
1.2168 1.2168 1.0200 0.6651 0.6651 0.7798 0.7798 0.7869 0.6975 0.6874
0.5008 0.5008 0.4509 0.0880 0.4049 0.3502 0.3502 0.1227 0.3639 0.3349
0.1672 0.1893 0.1802 0.1833 0.3038 0.2858 0.2747 0.2277 0.2624 0.2588
0.2438 0.2438 0.2376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.66950879
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401712.09722006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.52371888
PAW double counting = 64322.30924947 -62702.19283561
entropy T*S EENTRO = 0.00205611
eigenvalues EBANDS = -2626.55281276
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.80883924 eV
energy without entropy = -412.81089534 energy(sigma->0) = -412.80952461
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13447
total energy-change (2. order) :-0.4104576E-01 (-0.2214905E-03)
number of electron 674.0000011 magnetization 0.4964852
augmentation part 200.3071330 magnetization 0.5016530
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.195150 electrons x Angstroem
Tr[quadrupol] -14434.631926
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001114 eV
added-field ion interaction 4.639663 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72154E-01 rms(broyden)= 0.72097E-01
rms(prec ) = 0.78193E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9855
12.0581 4.0988 2.1189 2.1189 2.3313 1.7214 0.6799 0.6799 1.2672 1.2672
0.9877 0.9877 1.0350 0.6684 0.6684 0.8267 0.7877 0.7877 0.6822 0.6822
0.4989 0.4989 0.5490 0.0919 0.4041 0.3574 0.3574 0.1221 0.3755 0.3446
0.1667 0.1780 0.1828 0.1882 0.1981 0.3056 0.2875 0.2875 0.2747 0.2621
0.2330 0.2556 0.2379 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.29077437
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401704.38284501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.49506050
PAW double counting = 64331.79765216 -62711.68657379
entropy T*S EENTRO = 0.00306003
eigenvalues EBANDS = -2634.89650920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.84988499 eV
energy without entropy = -412.85294503 energy(sigma->0) = -412.85090501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12351
total energy-change (2. order) :-0.1947361E-01 (-0.7133843E-04)
number of electron 674.0000011 magnetization 0.7045806
augmentation part 200.3004647 magnetization 0.6287618
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.195492 electrons x Angstroem
Tr[quadrupol] -14434.566441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001118 eV
added-field ion interaction 4.647800 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63516E-01 rms(broyden)= 0.63499E-01
rms(prec ) = 0.69352E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9058
8.6063 4.8375 1.8793 1.8793 1.3570 1.3570 0.7683 0.7683 0.9261 0.9261
1.0995 1.0195 1.0195 0.8097 0.5592 0.5592 0.4730 0.4730 0.6250 0.5999
0.0578 0.4894 0.4894 0.4669 0.4669 0.1276 0.3662 0.1678 0.1804 0.1922
0.2106 0.3104 0.3104 0.2972 0.2972 0.2764 0.2589 0.2499 0.2359 0.2378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.29890769
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401703.90375671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.47955184
PAW double counting = 64335.64833372 -62715.53740083
entropy T*S EENTRO = 0.00330937
eigenvalues EBANDS = -2635.38779961
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.86935861 eV
energy without entropy = -412.87266798 energy(sigma->0) = -412.87046173
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12119
total energy-change (2. order) :-0.8046565E-02 (-0.1119962E-03)
number of electron 674.0000011 magnetization 0.7891698
augmentation part 200.3020541 magnetization 0.5970687
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.195932 electrons x Angstroem
Tr[quadrupol] -14434.933065
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001123 eV
added-field ion interaction 13.427048 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70469E-01 rms(broyden)= 0.70416E-01
rms(prec ) = 0.76107E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8890
7.8019 5.3584 1.9136 1.9136 1.4983 1.4983 0.7251 0.7251 0.9907 0.9907
1.0942 1.0942 1.0303 0.8085 0.6286 0.6286 0.6259 0.6259 0.0010 0.3572
0.3572 0.4756 0.4756 0.4740 0.4740 0.1257 0.1257 0.3743 0.1658 0.1808
0.1949 0.1949 0.3325 0.3325 0.2966 0.2966 0.2760 0.2587 0.2535 0.2345
0.2382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.07815064
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401703.99929263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.47938082
PAW double counting = 64336.68554830 -62716.56746794
entropy T*S EENTRO = 0.00323525
eigenvalues EBANDS = -2644.08645554
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.87740517 eV
energy without entropy = -412.88064042 energy(sigma->0) = -412.87848359
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10587
total energy-change (2. order) :-0.2678739E-02 (-0.2204596E-04)
number of electron 674.0000011 magnetization 0.5468629
augmentation part 200.3123819 magnetization 0.3006833
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.194690 electrons x Angstroem
Tr[quadrupol] -14435.086331
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001109 eV
added-field ion interaction 17.408153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88545E-01 rms(broyden)= 0.88526E-01
rms(prec ) = 0.95134E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9119
8.7116 4.9032 1.9046 1.9046 1.4569 1.4569 1.5036 1.0717 1.0717 1.1734
0.6379 0.6379 0.3621 0.8551 0.8551 0.6317 0.6317 0.7468 0.7468 0.5865
0.5865 0.4981 0.4981 0.0567 0.3841 0.3841 0.1259 0.3807 0.3441 0.3441
0.1678 0.1811 0.1922 0.2084 0.2956 0.2956 0.2760 0.2588 0.2588 0.2353
0.2376 0.2392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.05926967
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401703.31204673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.48019000
PAW double counting = 64337.84519875 -62717.72473449
entropy T*S EENTRO = 0.00295201
eigenvalues EBANDS = -2648.76040905
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.88008391 eV
energy without entropy = -412.88303592 energy(sigma->0) = -412.88106791
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13418
total energy-change (2. order) :-0.2941775E-01 (-0.2834650E-03)
number of electron 674.0000011 magnetization 0.4722933
augmentation part 200.2675710 magnetization 0.3694174
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.179693 electrons x Angstroem
Tr[quadrupol] -14434.820341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000945 eV
added-field ion interaction 10.169687 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29931E-01 rms(broyden)= 0.29627E-01
rms(prec ) = 0.31299E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9443
8.8758 5.9785 1.9906 1.9906 1.5223 1.5223 1.7237 1.0412 1.0412 0.3913
0.6479 0.6479 1.1468 1.0309 1.0309 0.6162 0.6162 0.7767 0.6914 0.6065
0.6065 0.0561 0.4930 0.4930 0.3709 0.3709 0.1252 0.3682 0.3469 0.3469
0.1677 0.1810 0.1916 0.2014 0.3188 0.2204 0.2963 0.2934 0.2757 0.2579
0.2579 0.2371 0.2380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.82096795
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401705.53933182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.43942175
PAW double counting = 64336.55633746 -62716.45052687
entropy T*S EENTRO = 0.00197971
eigenvalues EBANDS = -2639.26784577
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.90950166 eV
energy without entropy = -412.91148137 energy(sigma->0) = -412.91016156
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13150
total energy-change (2. order) :-0.4927127E-01 (-0.8603147E-04)
number of electron 674.0000011 magnetization 0.3116039
augmentation part 200.2509333 magnetization 0.2169545
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.159456 electrons x Angstroem
Tr[quadrupol] -14435.049414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000744 eV
added-field ion interaction 12.830396 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29597E-01 rms(broyden)= 0.29540E-01
rms(prec ) = 0.33089E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9579
10.0644 5.8104 2.0315 2.0315 1.4942 1.4942 1.7173 1.0775 1.0775 0.3934
0.6398 0.6398 1.1339 1.0567 1.0567 0.6236 0.6236 0.7976 0.6684 0.6295
0.6295 0.5628 0.0563 0.4703 0.3820 0.3820 0.1253 0.3503 0.3503 0.3697
0.3577 0.1677 0.1824 0.1932 0.1932 0.2919 0.2919 0.2292 0.2292 0.2762
0.2640 0.2589 0.2355 0.2380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.48187727
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401707.99415785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.39581195
PAW double counting = 64336.00763576 -62715.90327319
entropy T*S EENTRO = 0.00134040
eigenvalues EBANDS = -2639.47750320
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.95877292 eV
energy without entropy = -412.96011333 energy(sigma->0) = -412.95921972
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11038
total energy-change (2. order) :-0.1534728E-01 (-0.2160769E-04)
number of electron 674.0000011 magnetization 0.1732284
augmentation part 200.2547847 magnetization 0.1094182
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.158621 electrons x Angstroem
Tr[quadrupol] -14435.108524
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000736 eV
added-field ion interaction 14.183048 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19259E-01 rms(broyden)= 0.19258E-01
rms(prec ) = 0.21307E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9079
6.7122 6.7122 1.8715 1.8715 1.1560 1.1560 1.4518 1.2458 1.2458 0.4422
0.5424 0.5424 0.9750 0.9750 0.7436 0.5635 0.5635 0.6369 0.6369 0.6271
0.4972 0.4972 0.0629 0.1195 0.4438 0.3954 0.3487 0.3487 0.3590 0.1672
0.1808 0.1805 0.2001 0.2986 0.2890 0.2341 0.2365 0.2536 0.2676 0.2656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.83453713
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401707.39867717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.38100360
PAW double counting = 64334.02416443 -62713.91851849
entropy T*S EENTRO = 0.00133777
eigenvalues EBANDS = -2641.42746341
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.97412021 eV
energy without entropy = -412.97545798 energy(sigma->0) = -412.97456613
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11163
total energy-change (2. order) :-0.5551231E-02 (-0.2616237E-04)
number of electron 674.0000011 magnetization 0.2380385
augmentation part 200.2624917 magnetization 0.2013828
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.162246 electrons x Angstroem
Tr[quadrupol] -14435.124917
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000770 eV
added-field ion interaction 14.991271 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96143E-02 rms(broyden)= 0.96023E-02
rms(prec ) = 0.10037E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9461
7.5416 7.5416 1.8992 1.8992 1.1482 1.1482 1.5160 1.3813 1.3813 0.4398
0.5570 0.5570 0.9675 0.9675 0.5763 0.5763 0.7317 0.7317 0.6509 0.6111
0.0587 0.4900 0.4900 0.1195 0.4231 0.4231 0.3617 0.3617 0.3530 0.3359
0.1667 0.1731 0.1820 0.1927 0.2967 0.2892 0.2323 0.2368 0.2489 0.2676
0.2633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.64272647
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401706.54011857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.37577366
PAW double counting = 64331.44293557 -62711.33601198
entropy T*S EENTRO = 0.00146842
eigenvalues EBANDS = -2643.09594095
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.97967144 eV
energy without entropy = -412.98113986 energy(sigma->0) = -412.98016091
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11825
total energy-change (2. order) :-0.2733810E-01 (-0.3693610E-04)
number of electron 674.0000011 magnetization 0.1125101
augmentation part 200.2628234 magnetization 0.0618144
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.159583 electrons x Angstroem
Tr[quadrupol] -14435.091026
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000745 eV
added-field ion interaction 14.745229 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14009E-01 rms(broyden)= 0.14008E-01
rms(prec ) = 0.14336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9518
8.5408 6.6393 2.1522 1.2838 1.2838 1.7034 1.5533 1.4642 1.4642 0.4319
1.0265 1.0265 0.5218 0.5218 0.6432 0.6432 0.7601 0.7601 0.6278 0.6278
0.4720 0.4720 0.0591 0.4562 0.4562 0.1195 0.3813 0.3813 0.3467 0.3467
0.1659 0.1694 0.1826 0.1908 0.3029 0.2885 0.2326 0.2368 0.2454 0.2700
0.2640 0.2594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.39670901
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401706.74805032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.35696989
PAW double counting = 64334.43882331 -62714.33581689
entropy T*S EENTRO = 0.00156504
eigenvalues EBANDS = -2642.64670552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.00700953 eV
energy without entropy = -413.00857458 energy(sigma->0) = -413.00753122
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11355
total energy-change (2. order) :-0.1199907E-01 (-0.2453079E-04)
number of electron 674.0000011 magnetization 0.0515041
augmentation part 200.2572232 magnetization 0.0340550
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.152222 electrons x Angstroem
Tr[quadrupol] -14435.106123
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000678 eV
added-field ion interaction 13.610866 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10769E-01 rms(broyden)= 0.10757E-01
rms(prec ) = 0.11171E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9609
9.3720 5.9954 2.2513 1.7411 1.7411 1.5865 1.5865 1.3193 1.3193 0.4094
1.1038 0.5177 0.5177 0.8800 0.8800 0.8422 0.6480 0.6480 0.6389 0.6010
0.4785 0.4785 0.5524 0.0591 0.4941 0.1196 0.3852 0.3681 0.3681 0.3332
0.3332 0.1666 0.1700 0.1853 0.1822 0.2892 0.2892 0.2189 0.2326 0.2367
0.2484 0.2682 0.2633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.26241315
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401708.19740993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.34373459
PAW double counting = 64331.32029136 -62711.21691398
entropy T*S EENTRO = 0.00131070
eigenvalues EBANDS = -2640.06193043
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.01900861 eV
energy without entropy = -413.02031931 energy(sigma->0) = -413.01944551
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9638
total energy-change (2. order) :-0.8077514E-02 (-0.1236413E-04)
number of electron 674.0000011 magnetization -0.0157968
augmentation part 200.2557634 magnetization -0.0177694
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.148659 electrons x Angstroem
Tr[quadrupol] -14435.067879
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000647 eV
added-field ion interaction 12.405191 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12117E-01 rms(broyden)= 0.12114E-01
rms(prec ) = 0.12884E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9765
10.1515 5.5698 2.6772 1.8679 1.8679 1.5617 1.5617 1.2421 1.2421 0.4140
1.2073 0.5719 0.5719 0.9352 0.9352 0.6928 0.6928 0.7825 0.6475 0.5978
0.5978 0.5958 0.0588 0.4648 0.4648 0.1197 0.3928 0.3928 0.3389 0.3389
0.3618 0.1639 0.1684 0.1802 0.1802 0.3176 0.2151 0.2884 0.2884 0.2323
0.2369 0.2646 0.2646 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.05676981
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401708.77337557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.33669986
PAW double counting = 64329.65568161 -62709.54773096
entropy T*S EENTRO = 0.00130914
eigenvalues EBANDS = -2638.28593594
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.02708612 eV
energy without entropy = -413.02839526 energy(sigma->0) = -413.02752250
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8793
total energy-change (2. order) :-0.3696455E-02 (-0.7452142E-05)
number of electron 674.0000011 magnetization -0.1058466
augmentation part 200.2561590 magnetization -0.0908079
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.146321 electrons x Angstroem
Tr[quadrupol] -14435.053854
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000626 eV
added-field ion interaction 11.773535 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12307E-01 rms(broyden)= 0.12306E-01
rms(prec ) = 0.13249E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8544
5.6535 3.2663 3.2663 1.9184 1.9184 1.6930 0.4565 1.2359 1.2359 1.2507
0.4166 0.4166 0.8364 0.8364 0.8134 0.6561 0.6561 0.6897 0.6897 0.6178
0.6052 0.0464 0.4228 0.3658 0.3658 0.3873 0.3570 0.1643 0.1687 0.1773
0.3243 0.3120 0.1979 0.2101 0.2846 0.2733 0.2342 0.2553 0.2553 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.42513421
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401709.07646121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.33346667
PAW double counting = 64328.47683011 -62708.36601149
entropy T*S EENTRO = 0.00132684
eigenvalues EBANDS = -2637.35456365
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.03078258 eV
energy without entropy = -413.03210942 energy(sigma->0) = -413.03122486
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8175
total energy-change (2. order) :-0.1614649E-02 (-0.5676585E-05)
number of electron 674.0000011 magnetization -0.1161028
augmentation part 200.2592262 magnetization -0.0762583
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.146044 electrons x Angstroem
Tr[quadrupol] -14435.042680
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000624 eV
added-field ion interaction 11.315532 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11118E-01 rms(broyden)= 0.11115E-01
rms(prec ) = 0.11895E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8670
6.1285 3.3787 3.3787 1.9659 1.9659 1.7180 0.4571 1.2716 1.2084 1.2084
0.4422 0.4422 0.9234 0.9234 0.8081 0.6846 0.6846 0.6940 0.6940 0.6034
0.6034 0.0427 0.4234 0.4234 0.3654 0.3654 0.3791 0.3278 0.3278 0.1638
0.1688 0.1758 0.1973 0.2101 0.2846 0.2777 0.2569 0.2569 0.2330 0.2410
0.2410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.96713379
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401708.97771976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.33017001
PAW double counting = 64327.21999037 -62707.10758267
entropy T*S EENTRO = 0.00144430
eigenvalues EBANDS = -2636.99532920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.03239723 eV
energy without entropy = -413.03384153 energy(sigma->0) = -413.03287866
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7824
total energy-change (2. order) :-0.1221766E-02 (-0.3817558E-05)
number of electron 674.0000011 magnetization -0.1079322
augmentation part 200.2620779 magnetization -0.0628822
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.146862 electrons x Angstroem
Tr[quadrupol] -14435.008648
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000631 eV
added-field ion interaction 10.940741 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87959E-02 rms(broyden)= 0.87915E-02
rms(prec ) = 0.91353E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8678
6.1591 3.4737 3.4737 1.9844 1.9844 1.6920 1.2874 1.2874 0.4167 1.2717
1.1751 0.4612 0.4612 0.8840 0.7827 0.6563 0.6563 0.6926 0.6926 0.6238
0.6238 0.0367 0.4530 0.4530 0.3739 0.3739 0.3768 0.3406 0.3406 0.1639
0.1681 0.1755 0.1959 0.1959 0.2119 0.2943 0.2352 0.2488 0.2558 0.2558
0.2781 0.2781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.59233563
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401708.76973530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.33111696
PAW double counting = 64327.97946450 -62707.86791946
entropy T*S EENTRO = 0.00157258
eigenvalues EBANDS = -2636.82994983
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.03361899 eV
energy without entropy = -413.03519158 energy(sigma->0) = -413.03414319
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6781
total energy-change (2. order) :-0.9917248E-03 (-0.1647530E-05)
number of electron 674.0000011 magnetization -0.0958883
augmentation part 200.2650062 magnetization -0.0487276
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.148597 electrons x Angstroem
Tr[quadrupol] -14434.979312
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000646 eV
added-field ion interaction 10.626628 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90338E-02 rms(broyden)= 0.90292E-02
rms(prec ) = 0.94295E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8736
6.2045 3.2824 3.2824 2.6505 1.8243 1.6662 1.4146 1.4146 0.4553 1.2648
1.1895 0.4341 0.4341 0.8875 0.8113 0.6788 0.6788 0.7016 0.7016 0.6773
0.6773 0.0465 0.5010 0.5010 0.4451 0.3626 0.3626 0.3764 0.3636 0.3258
0.1639 0.1686 0.1756 0.1834 0.1969 0.2116 0.2949 0.2345 0.2490 0.2557
0.2557 0.2783 0.2811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.27820770
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401708.51844130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.33074867
PAW double counting = 64328.48291500 -62708.37113111
entropy T*S EENTRO = 0.00168595
eigenvalues EBANDS = -2636.76809156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.03461072 eV
energy without entropy = -413.03629667 energy(sigma->0) = -413.03517270
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7104
total energy-change (2. order) :-0.8013922E-03 (-0.2076793E-05)
number of electron 674.0000011 magnetization -0.1026949
augmentation part 200.2666397 magnetization -0.0539623
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.149193 electrons x Angstroem
Tr[quadrupol] -14434.972563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000651 eV
added-field ion interaction 10.669227 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10634E-01 rms(broyden)= 0.10631E-01
rms(prec ) = 0.11250E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8945
6.2094 3.5177 3.5177 3.0201 0.5895 1.7357 1.6197 1.4996 1.4996 1.2266
1.2266 1.1903 0.3461 0.3461 0.8923 0.6774 0.6774 0.7185 0.7185 0.6298
0.6298 0.6243 0.6243 0.0375 0.4475 0.3864 0.3864 0.3865 0.3865 0.1638
0.1683 0.1757 0.1875 0.1875 0.3310 0.3251 0.2115 0.2345 0.2438 0.2571
0.2571 0.2885 0.2801 0.2766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.32080149
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401708.39941663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.33037330
PAW double counting = 64328.81765462 -62708.70576461
entropy T*S EENTRO = 0.00179706
eigenvalues EBANDS = -2636.93035328
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.03541211 eV
energy without entropy = -413.03720917 energy(sigma->0) = -413.03601113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7303
total energy-change (2. order) :-0.7206640E-03 (-0.3902683E-05)
number of electron 674.0000011 magnetization -0.1032705
augmentation part 200.2698760 magnetization -0.0456739
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.150195 electrons x Angstroem
Tr[quadrupol] -14434.969504
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000660 eV
added-field ion interaction 10.740882 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14017E-01 rms(broyden)= 0.14012E-01
rms(prec ) = 0.14915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8700
5.7808 3.5939 3.5939 1.7372 1.5917 1.5917 0.5900 1.3870 1.2748 1.2744
1.1797 0.2989 0.2989 0.0395 0.8740 0.7556 0.7556 0.7476 0.6773 0.5782
0.5782 0.5823 0.4085 0.4085 0.1665 0.1683 0.1738 0.1782 0.3728 0.3728
0.2063 0.3417 0.3272 0.3272 0.2320 0.2873 0.2733 0.2733 0.2542 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.39244748
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401708.25330867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.33007190
PAW double counting = 64328.94664180 -62708.83479607
entropy T*S EENTRO = 0.00197678
eigenvalues EBANDS = -2637.14866194
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.03613278 eV
energy without entropy = -413.03810956 energy(sigma->0) = -413.03679170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6703
total energy-change (2. order) :-0.2758599E-03 (-0.2220200E-05)
number of electron 674.0000011 magnetization -0.1089061
augmentation part 200.2710028 magnetization -0.0468980
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.150528 electrons x Angstroem
Tr[quadrupol] -14434.990560
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000663 eV
added-field ion interaction 11.213842 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15148E-01 rms(broyden)= 0.15146E-01
rms(prec ) = 0.16164E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8645
5.7881 3.6733 3.6733 1.7041 1.6163 1.6163 0.5569 1.5336 1.2053 1.2053
1.2115 0.3112 0.3112 0.8485 0.8485 0.7143 0.7143 0.7187 0.5954 0.5757
0.5757 0.0384 0.3997 0.3997 0.3769 0.3769 0.3689 0.3689 0.1660 0.1692
0.1780 0.1831 0.2093 0.3322 0.2328 0.2993 0.2474 0.2850 0.2712 0.2723
0.2723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.86540459
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401708.18590495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.32907866
PAW double counting = 64328.75937733 -62708.64734254
entropy T*S EENTRO = 0.00206048
eigenvalues EBANDS = -2637.68857813
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.03640864 eV
energy without entropy = -413.03846912 energy(sigma->0) = -413.03709546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6550
total energy-change (2. order) :-0.1834868E-03 (-0.2195504E-05)
number of electron 674.0000011 magnetization -0.1131446
augmentation part 200.2707265 magnetization -0.0470664
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.149716 electrons x Angstroem
Tr[quadrupol] -14434.998164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000656 eV
added-field ion interaction 11.153313 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15283E-01 rms(broyden)= 0.15282E-01
rms(prec ) = 0.16233E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8804
5.7870 3.8964 3.8964 1.7495 1.5960 1.5960 1.5498 0.6361 0.6361 1.2271
1.1379 1.1379 0.9490 0.9490 0.0714 0.7507 0.7507 0.7156 0.6924 0.6924
0.0333 0.5687 0.5687 0.4686 0.1663 0.1686 0.1726 0.1778 0.2105 0.3781
0.3781 0.3682 0.3682 0.3331 0.3331 0.2319 0.2484 0.2523 0.2746 0.2746
0.2943 0.2875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.80488218
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401708.42049964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.32869628
PAW double counting = 64328.56687559 -62708.45475725
entropy T*S EENTRO = 0.00208923
eigenvalues EBANDS = -2637.39337443
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.03659212 eV
energy without entropy = -413.03868135 energy(sigma->0) = -413.03728853
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5075
total energy-change (2. order) : 0.2635233E-04 (-0.8837307E-06)
number of electron 674.0000011 magnetization -0.1164212
augmentation part 200.2701817 magnetization -0.0483276
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.149040 electrons x Angstroem
Tr[quadrupol] -14435.025198
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000650 eV
added-field ion interaction 11.547621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15034E-01 rms(broyden)= 0.15034E-01
rms(prec ) = 0.15893E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9000
5.7928 4.2580 4.2580 1.7458 1.5976 1.5976 1.5888 1.2179 1.2179 0.7129
0.7129 1.2383 1.1387 1.1387 0.0285 0.7242 0.7242 0.7245 0.7245 0.7162
0.0348 0.5831 0.5831 0.4844 0.3770 0.3770 0.3800 0.1665 0.1694 0.1778
0.1858 0.2076 0.2076 0.3545 0.3270 0.3270 0.2437 0.2510 0.2510 0.2979
0.2979 0.2748 0.2825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.19919698
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401708.57274011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.32850250
PAW double counting = 64328.39349652 -62708.28140313
entropy T*S EENTRO = 0.00209960
eigenvalues EBANDS = -2637.63521406
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.03656577 eV
energy without entropy = -413.03866537 energy(sigma->0) = -413.03726564
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4859
total energy-change (2. order) : 0.2529280E-04 (-0.5319666E-06)
number of electron 674.0000011 magnetization -0.1223253
augmentation part 200.2704386 magnetization -0.0519849
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.148934 electrons x Angstroem
Tr[quadrupol] -14435.026953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000649 eV
added-field ion interaction 11.539420 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15432E-01 rms(broyden)= 0.15432E-01
rms(prec ) = 0.16313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9079
5.7617 4.5226 4.5226 1.5487 1.5487 1.7403 1.5873 1.5873 1.6042 1.2635
1.1425 1.1425 0.5034 0.5034 0.0852 0.7592 0.7592 0.0093 0.7473 0.7473
0.7080 0.5867 0.5756 0.5756 0.3818 0.3818 0.3862 0.1645 0.1691 0.1725
0.1781 0.3554 0.2066 0.2179 0.2596 0.2596 0.3267 0.3267 0.2444 0.2444
0.2769 0.2905 0.2905 0.2839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.19099690
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401708.61810967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.32852124
PAW double counting = 64328.33773888 -62708.22560947
entropy T*S EENTRO = 0.00212621
eigenvalues EBANDS = -2637.58170050
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.03654048 eV
energy without entropy = -413.03866668 energy(sigma->0) = -413.03724921
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5563
total energy-change (2. order) : 0.1292066E-03 (-0.1351576E-05)
number of electron 674.0000011 magnetization -0.1252998
augmentation part 200.2705952 magnetization -0.0511871
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.148517 electrons x Angstroem
Tr[quadrupol] -14435.031256
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000645 eV
added-field ion interaction 11.507083 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16047E-01 rms(broyden)= 0.16047E-01
rms(prec ) = 0.16921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9019
5.1316 5.1316 3.2712 1.7341 1.7341 1.6608 1.5843 0.4945 1.3959 1.2452
1.2182 0.9082 0.9082 0.7665 0.7665 0.0781 0.7168 0.6341 0.5840 0.5840
0.4809 0.4809 0.0454 0.4018 0.3667 0.3667 0.1857 0.1857 0.1672 0.1758
0.1758 0.2174 0.3148 0.3148 0.3022 0.3022 0.2829 0.2668 0.2427 0.2496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.15866268
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401708.74977132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.32870748
PAW double counting = 64328.25756162 -62708.14532902
entropy T*S EENTRO = 0.00217114
eigenvalues EBANDS = -2637.41790978
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.03641127 eV
energy without entropy = -413.03858241 energy(sigma->0) = -413.03713498
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5628
total energy-change (2. order) : 0.8237115E-04 (-0.5734624E-06)
number of electron 674.0000011 magnetization -0.1259276
augmentation part 200.2723805 magnetization -0.0479466
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.149286 electrons x Angstroem
Tr[quadrupol] -14435.048414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000652 eV
added-field ion interaction 12.012082 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17800E-01 rms(broyden)= 0.17799E-01
rms(prec ) = 0.18925E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8908
5.1714 5.1714 3.2292 1.7640 1.7640 1.6678 1.5835 0.5791 1.3963 1.2496
1.2115 0.9066 0.9066 0.0728 0.7641 0.7641 0.7164 0.0565 0.6338 0.5825
0.5825 0.5008 0.5008 0.1462 0.1742 0.1742 0.1662 0.1762 0.4026 0.2171
0.3644 0.3644 0.2429 0.2495 0.2575 0.3196 0.3196 0.3026 0.3026 0.2806
0.2863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.66365536
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401708.56832482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.32900789
PAW double counting = 64328.46881601 -62708.35688248
entropy T*S EENTRO = 0.00223847
eigenvalues EBANDS = -2638.10433525
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.03632890 eV
energy without entropy = -413.03856737 energy(sigma->0) = -413.03707506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3796
total energy-change (2. order) :-0.2567445E-05 (-0.1593166E-06)
number of electron 674.0000011 magnetization -0.1259276
augmentation part 200.2723805 magnetization -0.0479466
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.149073 electrons x Angstroem
Tr[quadrupol] -14435.071346
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000650 eV
added-field ion interaction 12.439711 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.09128614
Ewald energy TEWEN = 351888.57886262
-Hartree energ DENC = -401708.59285804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.32902177
PAW double counting = 64328.45786484 -62708.34593262
entropy T*S EENTRO = 0.00224794
eigenvalues EBANDS = -2638.50745743
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.03633147 eV
energy without entropy = -413.03857941 energy(sigma->0) = -413.03708078
--------------------------------------------------------------------------------------------------------
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 -74.0051 2 -74.0025 3 -74.0052 4 -73.9991 5 -74.0006
6 -73.9851 7 -74.0031 8 -73.9984 9 -73.9910 10 -74.0024
11 -74.0053 12 -74.0032 13 -73.9901 14 -74.0002 15 -74.0007
16 -73.9898 17 -74.5080 18 -74.4973 19 -74.5036 20 -74.4858
21 -74.5013 22 -74.4873 23 -74.5001 24 -74.4885 25 -74.5024
26 -74.5013 27 -74.4872 28 -74.4841 29 -74.5187 30 -74.5155
31 -74.4800 32 -74.5141 33 -74.4670 34 -74.4413 35 -74.5080
36 -74.4752 37 -74.4680 38 -74.4752 39 -74.4771 40 -74.4736
41 -74.4713 42 -74.4721 43 -74.4691 44 -74.4753 45 -74.4751
46 -74.4795 47 -74.4755 48 -74.4724 49 -74.0081 50 -73.9492
51 -74.1792 52 -73.9665 53 -73.9231 54 -73.9678 55 -73.9427
56 -73.9825 57 -73.9474 58 -73.9467 59 -73.9617 60 -73.9752
61 -73.9750 62 -73.9615 63 -73.9794 64 -73.9752 65 -40.0431
66 -41.8362 67 -41.1128 68 -41.7597 69 -78.7374 70 -77.3241
71 -75.8005 72 -76.7313 73 -94.5711
E-fermi : -0.3085 XC(G=0): -5.1381 alpha+bet : -5.3653
Fermi energy: -0.3085058554
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1851 1.00000
2 -22.8343 1.00000
3 -22.3214 1.00000
4 -21.5704 1.00000
5 -11.9786 1.00000
6 -10.0131 1.00000
7 -9.9341 1.00000
8 -9.2620 1.00000
9 -8.5876 1.00000
10 -8.4868 1.00000
11 -8.1006 1.00000
12 -8.0980 1.00000
13 -8.0979 1.00000
14 -8.0936 1.00000
15 -8.0885 1.00000
16 -8.0858 1.00000
17 -7.4655 1.00000
18 -7.4099 1.00000
19 -7.2939 1.00000
20 -7.1635 1.00000
21 -7.1604 1.00000
22 -7.1558 1.00000
23 -7.0502 1.00000
24 -7.0216 1.00000
25 -7.0185 1.00000
26 -7.0166 1.00000
27 -7.0142 1.00000
28 -7.0121 1.00000
29 -7.0107 1.00000
30 -7.0099 1.00000
31 -7.0069 1.00000
32 -6.7494 1.00000
33 -6.5570 1.00000
34 -6.5556 1.00000
35 -6.5443 1.00000
36 -6.3683 1.00000
37 -6.2808 1.00000
38 -6.2680 1.00000
39 -6.2678 1.00000
40 -6.2612 1.00000
41 -6.2525 1.00000
42 -6.2497 1.00000
43 -6.2479 1.00000
44 -6.2458 1.00000
45 -6.2454 1.00000
46 -6.2435 1.00000
47 -6.2425 1.00000
48 -6.2419 1.00000
49 -6.2417 1.00000
50 -6.2402 1.00000
51 -6.2381 1.00000
52 -6.1784 1.00000
53 -6.1571 1.00000
54 -6.1546 1.00000
55 -6.1368 1.00000
56 -6.1089 1.00000
57 -6.0983 1.00000
58 -6.0952 1.00000
59 -6.0932 1.00000
60 -6.0877 1.00000
61 -6.0616 1.00000
62 -5.8997 1.00000
63 -5.8936 1.00000
64 -5.8907 1.00000
65 -5.8882 1.00000
66 -5.8811 1.00000
67 -5.8494 1.00000
68 -5.7713 1.00000
69 -5.7697 1.00000
70 -5.7667 1.00000
71 -5.7634 1.00000
72 -5.7627 1.00000
73 -5.7469 1.00000
74 -5.4251 1.00000
75 -5.4238 1.00000
76 -5.4204 1.00000
77 -5.4198 1.00000
78 -5.4172 1.00000
79 -5.4152 1.00000
80 -5.3554 1.00000
81 -5.3407 1.00000
82 -5.3363 1.00000
83 -5.2754 1.00000
84 -5.2688 1.00000
85 -5.2673 1.00000
86 -5.2663 1.00000
87 -5.2653 1.00000
88 -5.2409 1.00000
89 -5.2290 1.00000
90 -5.2247 1.00000
91 -5.2230 1.00000
92 -5.2222 1.00000
93 -5.2182 1.00000
94 -5.2177 1.00000
95 -5.0165 1.00000
96 -4.8709 1.00000
97 -4.8301 1.00000
98 -4.8248 1.00000
99 -4.8195 1.00000
100 -4.8191 1.00000
101 -4.8139 1.00000
102 -4.7802 1.00000
103 -4.7619 1.00000
104 -4.7603 1.00000
105 -4.7555 1.00000
106 -4.7537 1.00000
107 -4.7530 1.00000
108 -4.7505 1.00000
109 -4.7500 1.00000
110 -4.7476 1.00000
111 -4.7455 1.00000
112 -4.7445 1.00000
113 -4.7421 1.00000
114 -4.6374 1.00000
115 -4.6092 1.00000
116 -4.6058 1.00000
117 -4.6026 1.00000
118 -4.6020 1.00000
119 -4.5971 1.00000
120 -4.5451 1.00000
121 -4.3334 1.00000
122 -4.3260 1.00000
123 -4.3219 1.00000
124 -4.3153 1.00000
125 -4.3145 1.00000
126 -4.3126 1.00000
127 -4.3089 1.00000
128 -4.3072 1.00000
129 -4.2350 1.00000
130 -4.2214 1.00000
131 -4.2150 1.00000
132 -4.1936 1.00000
133 -4.1756 1.00000
134 -4.1669 1.00000
135 -4.1549 1.00000
136 -4.1533 1.00000
137 -4.1506 1.00000
138 -4.1503 1.00000
139 -4.1346 1.00000
140 -4.0099 1.00000
141 -4.0051 1.00000
142 -4.0026 1.00000
143 -3.9992 1.00000
144 -3.9963 1.00000
145 -3.9913 1.00000
146 -3.9897 1.00000
147 -3.9843 1.00000
148 -3.9696 1.00000
149 -3.8774 1.00000
150 -3.8755 1.00000
151 -3.8393 1.00000
152 -3.7837 1.00000
153 -3.7813 1.00000
154 -3.7773 1.00000
155 -3.7760 1.00000
156 -3.7704 1.00000
157 -3.7628 1.00000
158 -3.6956 1.00000
159 -3.6882 1.00000
160 -3.6861 1.00000
161 -3.5354 1.00000
162 -3.5283 1.00000
163 -3.5258 1.00000
164 -3.5258 1.00000
165 -3.5233 1.00000
166 -3.5145 1.00000
167 -3.4466 1.00000
168 -3.4385 1.00000
169 -3.4377 1.00000
170 -3.4333 1.00000
171 -3.4244 1.00000
172 -3.4176 1.00000
173 -3.4154 1.00000
174 -3.4114 1.00000
175 -3.3645 1.00000
176 -3.3601 1.00000
177 -3.3487 1.00000
178 -3.3431 1.00000
179 -3.3383 1.00000
180 -3.3361 1.00000
181 -3.3332 1.00000
182 -3.3318 1.00000
183 -3.3291 1.00000
184 -3.3278 1.00000
185 -3.3245 1.00000
186 -3.3224 1.00000
187 -3.3210 1.00000
188 -3.3185 1.00000
189 -3.3154 1.00000
190 -3.3138 1.00000
191 -3.3099 1.00000
192 -3.3080 1.00000
193 -3.3061 1.00000
194 -3.2850 1.00000
195 -3.2083 1.00000
196 -3.1964 1.00000
197 -3.1862 1.00000
198 -3.1825 1.00000
199 -3.1793 1.00000
200 -3.1751 1.00000
201 -3.1371 1.00000
202 -3.1332 1.00000
203 -3.1286 1.00000
204 -3.1210 1.00000
205 -3.1128 1.00000
206 -3.1056 1.00000
207 -3.0668 1.00000
208 -3.0388 1.00000
209 -3.0341 1.00000
210 -3.0318 1.00000
211 -3.0152 1.00000
212 -3.0116 1.00000
213 -3.0041 1.00000
214 -2.9934 1.00000
215 -2.9886 1.00000
216 -2.8826 1.00000
217 -2.8296 1.00000
218 -2.6304 1.00000
219 -2.6268 1.00000
220 -2.6251 1.00000
221 -2.6232 1.00000
222 -2.6227 1.00000
223 -2.6191 1.00000
224 -2.5522 1.00000
225 -2.5508 1.00000
226 -2.5494 1.00000
227 -2.5453 1.00000
228 -2.5441 1.00000
229 -2.5414 1.00000
230 -2.5249 1.00000
231 -2.5214 1.00000
232 -2.5186 1.00000
233 -2.4398 1.00000
234 -2.4298 1.00000
235 -2.4071 1.00000
236 -2.3631 1.00000
237 -2.3584 1.00000
238 -2.3554 1.00000
239 -2.3544 1.00000
240 -2.3528 1.00000
241 -2.3454 1.00000
242 -2.2767 1.00000
243 -2.2569 1.00000
244 -2.2479 1.00000
245 -2.2439 1.00000
246 -2.2409 1.00000
247 -2.1490 1.00000
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0.000 -0.000 -0.001 0.005 0.000 -0.000 0.000 0.001 -0.003 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.002 0.001 0.000 0.001 -0.000 -0.001 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000
-0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000
0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000
------------------------ 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) -37.74305
E6 (eV) : -19.9527
E8 (eV) : -17.7904
% 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 387408.88998386473.11097************ -393.90572 232.94444 173.59980
Hartree397573.03630396874.78913************ -184.12251 134.40000 196.04044
E(xc) -2993.61187 -2994.34320 -3012.44573 -0.62442 0.31159 -0.06585
Local ************************802522.78823 544.31126 -354.12583 -378.18082
n-local 312.44912 311.24099 243.90977 -4.75343 2.37856 -3.57991
augment 3337.20781 3338.16820 3450.44784 1.18552 -1.28094 0.60309
Kinetic 9872.07670 9879.75667 10177.98122 31.03847 -13.97716 11.55333
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.65958 -39.35507 -26.62762 -0.10185 0.08657 -0.07602
-------------------------------------------------------------------------------------
Total -47.07774 -53.16495 15.48196 -6.97269 0.73723 -0.10593
in kB -24.38895 -27.54247 8.02054 -3.61225 0.38193 -0.05488
external pressure = -14.64 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.377E+00 -.236E+00 0.287E+04 0.376E+00 0.240E+00 -.287E+04 -.897E-02 0.616E-02 -.116E+01 0.576E-02 0.666E-04 -.112E+00
-.113E+00 -.203E+00 0.287E+04 0.103E+00 0.209E+00 -.287E+04 0.491E-02 -.107E-01 -.117E+01 0.208E-03 0.178E-02 -.111E+00
-.438E+00 -.626E+00 0.287E+04 0.423E+00 0.608E+00 -.287E+04 0.137E-01 0.110E-01 -.117E+01 0.679E-02 0.112E-01 -.115E+00
-.160E+00 -.514E+00 0.287E+04 0.162E+00 0.534E+00 -.287E+04 -.241E-02 -.110E-01 -.122E+01 0.386E-02 0.356E-02 -.109E+00
-.274E+00 0.776E-01 0.287E+04 0.266E+00 -.107E+00 -.287E+04 -.680E-02 0.157E-01 -.119E+01 0.259E-02 0.498E-02 -.105E+00
-.547E+00 0.587E-01 0.287E+04 0.504E+00 -.732E-01 -.287E+04 0.234E-01 0.116E-01 -.123E+01 0.694E-02 -.766E-03 -.110E+00
-.739E+00 0.140E-01 0.287E+04 0.724E+00 -.248E-01 -.287E+04 0.182E-03 0.559E-02 -.123E+01 0.145E-01 0.486E-02 -.117E+00
0.982E-01 -.660E-02 0.287E+04 -.120E+00 0.165E-01 -.287E+04 0.743E-02 -.106E-01 -.120E+01 0.771E-03 -.150E-02 -.102E+00
0.104E+00 0.103E-01 0.287E+04 -.972E-01 0.306E-01 -.287E+04 -.926E-02 -.152E-01 -.121E+01 -.686E-03 -.263E-02 -.115E+00
0.370E+00 0.637E-01 0.287E+04 -.354E+00 -.363E-01 -.287E+04 -.154E-01 -.658E-02 -.119E+01 -.592E-02 -.328E-02 -.111E+00
0.170E+00 0.269E+00 0.287E+04 -.170E+00 -.258E+00 -.287E+04 0.558E-03 -.293E-02 -.121E+01 -.331E-02 -.523E-02 -.115E+00
0.438E+00 -.340E+00 0.287E+04 -.447E+00 0.346E+00 -.287E+04 0.122E-01 -.194E-02 -.121E+01 -.661E-02 0.689E-02 -.115E+00
-.878E-01 0.565E+00 0.287E+04 0.118E+00 -.567E+00 -.287E+04 -.178E-01 0.758E-03 -.122E+01 0.117E-02 -.999E-02 -.120E+00
0.254E+00 0.188E+00 0.287E+04 -.247E+00 -.198E+00 -.287E+04 0.901E-02 0.996E-02 -.118E+01 -.455E-02 -.679E-03 -.117E+00
0.534E+00 0.508E+00 0.287E+04 -.503E+00 -.495E+00 -.287E+04 -.157E-01 -.103E-01 -.120E+01 -.879E-02 -.875E-02 -.115E+00
0.753E+00 0.237E+00 0.287E+04 -.746E+00 -.237E+00 -.287E+04 0.357E-02 0.773E-03 -.115E+01 -.126E-01 -.507E-03 -.110E+00
0.560E+00 -.163E+00 0.105E+04 -.562E+00 0.158E+00 -.105E+04 -.339E-02 -.124E-01 -.191E+00 -.159E-02 -.892E-02 -.102E+00
-.220E+01 -.500E+00 0.106E+04 0.220E+01 0.513E+00 -.106E+04 -.395E-02 -.989E-02 -.186E+00 0.172E-01 0.288E-02 -.104E+00
-.186E+01 -.185E+01 0.105E+04 0.185E+01 0.185E+01 -.105E+04 0.892E-02 -.197E-01 -.139E+00 0.333E-02 0.910E-02 -.101E+00
0.144E+01 0.869E+00 0.105E+04 -.142E+01 -.862E+00 -.105E+04 0.513E-01 -.286E-01 -.532E-01 -.857E-02 -.518E-02 -.100E+00
0.713E+00 0.153E+01 0.105E+04 -.726E+00 -.151E+01 -.105E+04 0.848E-02 -.299E-01 -.187E+00 -.130E-01 -.371E-02 -.103E+00
0.290E+01 0.146E+01 0.106E+04 -.288E+01 -.143E+01 -.106E+04 -.153E-01 0.292E-01 -.725E-01 -.162E-01 -.494E-02 -.989E-01
-.340E+00 -.828E+00 0.105E+04 0.360E+00 0.850E+00 -.105E+04 0.161E-02 -.285E-01 -.203E+00 -.661E-04 0.536E-02 -.991E-01
-.210E+01 -.153E+00 0.105E+04 0.217E+01 0.212E+00 -.105E+04 0.215E-02 -.125E-01 -.192E+00 0.124E-01 0.152E-02 -.102E+00
-.207E+01 -.112E+01 0.106E+04 0.206E+01 0.114E+01 -.106E+04 0.236E-02 -.148E-01 -.183E+00 0.768E-02 0.105E-01 -.103E+00
-.607E+00 -.306E+01 0.106E+04 0.610E+00 0.303E+01 -.106E+04 0.414E-03 0.695E-02 -.187E+00 0.208E-02 0.152E-01 -.999E-01
0.283E+01 0.922E-01 0.106E+04 -.283E+01 -.992E-01 -.106E+04 -.320E-01 -.182E-01 -.648E-01 -.162E-01 0.215E-02 -.993E-01
0.184E+01 0.123E-01 0.106E+04 -.184E+01 -.411E-01 -.106E+04 0.257E-02 -.466E-01 -.153E+00 -.377E-02 -.197E-02 -.102E+00
-.274E+01 0.229E+01 0.106E+04 0.272E+01 -.227E+01 -.106E+04 0.243E-01 -.389E-01 -.213E+00 0.157E-01 -.234E-02 -.105E+00
-.227E+00 0.131E+01 0.106E+04 0.213E+00 -.128E+01 -.105E+04 0.216E-01 -.117E-01 -.190E+00 0.773E-03 -.102E-01 -.106E+00
0.176E+01 0.257E+01 0.106E+04 -.181E+01 -.253E+01 -.106E+04 -.673E-02 -.406E-02 -.172E+00 -.119E-01 -.799E-02 -.105E+00
-.255E+00 -.104E+01 0.105E+04 0.256E+00 0.105E+01 -.105E+04 -.106E-01 -.104E-01 -.200E+00 0.122E-01 -.150E-02 -.102E+00
0.551E+01 0.144E+02 -.757E+03 -.562E+01 -.143E+02 0.757E+03 0.101E+00 -.122E+00 0.115E+00 -.786E-02 0.135E-03 0.138E-01
0.132E+02 -.862E+01 -.766E+03 -.131E+02 0.856E+01 0.766E+03 -.419E-01 0.912E-01 0.184E+00 -.712E-02 0.530E-03 0.420E-02
0.132E+02 0.886E+01 -.782E+03 -.129E+02 -.869E+01 0.782E+03 -.202E+00 -.141E+00 0.131E+00 -.251E-02 0.213E-02 -.128E-01
0.437E+01 -.371E+01 -.775E+03 -.435E+01 0.369E+01 0.774E+03 -.189E-01 0.735E-02 0.431E+00 0.120E-02 0.323E-03 -.144E-02
0.287E-01 0.135E+02 -.773E+03 0.248E-01 -.134E+02 0.773E+03 -.492E-01 -.361E-01 0.485E+00 -.814E-02 -.684E-02 0.928E-02
-.125E+01 -.218E+01 -.784E+03 0.126E+01 0.219E+01 0.784E+03 -.462E-02 0.107E-01 0.459E+00 -.357E-02 -.417E-02 0.434E-02
0.406E+01 0.864E+01 -.777E+03 -.405E+01 -.864E+01 0.777E+03 0.928E-03 0.820E-02 0.440E+00 -.570E-02 -.417E-02 -.794E-02
0.554E+01 -.500E+01 -.777E+03 -.549E+01 0.501E+01 0.777E+03 -.351E-01 0.124E-02 0.505E+00 -.301E-02 -.905E-02 0.334E-02
-.123E+02 -.736E+01 -.770E+03 0.123E+02 0.734E+01 0.770E+03 0.344E-01 0.782E-02 0.422E+00 0.787E-02 0.912E-02 0.172E-01
-.116E+02 0.105E+02 -.752E+03 0.116E+02 -.105E+02 0.752E+03 0.209E-01 0.237E-01 0.498E+00 -.155E-02 0.502E-02 0.269E-01
-.508E+01 -.112E+02 -.747E+03 0.506E+01 0.112E+02 0.746E+03 0.312E-01 0.112E-01 0.309E+00 -.177E-02 0.608E-02 0.259E-01
-.624E+01 0.461E+01 -.775E+03 0.623E+01 -.464E+01 0.774E+03 -.865E-02 0.310E-01 0.513E+00 0.122E-01 0.745E-02 -.441E-04
-.579E+01 -.111E+02 -.777E+03 0.578E+01 0.111E+02 0.777E+03 0.294E-02 0.390E-01 0.442E+00 0.327E-02 0.511E-02 0.299E-02
-.744E-01 -.225E+00 -.781E+03 0.296E-01 0.248E+00 0.781E+03 0.364E-01 -.215E-01 0.506E+00 0.899E-02 -.302E-02 -.135E-01
0.140E+01 -.147E+02 -.771E+03 -.145E+01 0.147E+02 0.770E+03 0.429E-01 0.171E-01 0.506E+00 0.333E-02 -.107E-02 0.298E-02
-.412E+01 0.439E+01 -.785E+03 0.409E+01 -.437E+01 0.785E+03 0.125E-01 -.459E-02 0.380E+00 0.495E-02 -.739E-02 0.446E-02
-.246E+02 0.366E+02 -.242E+04 0.251E+02 -.368E+02 0.242E+04 -.392E+00 0.150E+00 0.682E+00 0.151E-01 0.145E-01 0.273E+00
0.142E+02 0.731E+02 -.257E+04 -.141E+02 -.735E+02 0.257E+04 -.106E+00 0.315E+00 0.102E+01 0.193E-01 0.189E-01 0.211E+00
0.731E+02 0.500E+02 -.246E+04 -.736E+02 -.506E+02 0.246E+04 0.410E+00 0.719E+00 0.260E+01 0.319E-01 0.928E-02 0.215E+00
-.260E+02 0.586E+02 -.259E+04 0.261E+02 -.587E+02 0.259E+04 -.185E-01 0.985E-01 0.699E+00 -.127E-01 0.298E-01 0.228E+00
0.125E+02 -.893E+02 -.251E+04 -.124E+02 0.899E+02 0.251E+04 -.129E+00 -.525E+00 0.908E+00 0.252E-01 -.220E-01 0.223E+00
0.653E+01 -.242E+02 -.262E+04 -.655E+01 0.242E+02 0.262E+04 0.468E-01 -.281E-01 0.923E+00 -.249E-03 -.537E-02 0.189E+00
0.497E+02 -.443E+02 -.258E+04 -.499E+02 0.445E+02 0.258E+04 0.165E+00 -.239E+00 0.791E+00 0.226E-02 -.128E-02 0.183E+00
0.447E+01 0.880E+01 -.263E+04 -.448E+01 -.884E+01 0.263E+04 0.121E-01 0.205E-01 0.943E+00 -.285E-02 0.201E-02 0.188E+00
0.245E+02 0.313E+02 -.261E+04 -.246E+02 -.315E+02 0.261E+04 0.145E+00 0.292E+00 0.111E+01 0.846E-02 -.167E-02 0.178E+00
0.229E+02 0.121E+02 -.260E+04 -.232E+02 -.121E+02 0.260E+04 0.325E+00 -.488E-02 0.109E+01 -.124E-01 0.134E-01 0.185E+00
-.139E+02 0.172E+02 -.263E+04 0.139E+02 -.172E+02 0.263E+04 -.112E-01 0.294E-02 0.965E+00 -.158E-01 0.793E-02 0.192E+00
-.628E+02 0.154E+02 -.256E+04 0.630E+02 -.154E+02 0.256E+04 -.143E+00 -.357E-02 0.839E+00 -.352E-01 0.167E-01 0.244E+00
-.816E+01 -.823E+01 -.263E+04 0.816E+01 0.818E+01 0.263E+04 0.502E-02 0.659E-01 0.978E+00 -.252E-03 -.152E-01 0.185E+00
-.471E+02 -.663E+02 -.255E+04 0.471E+02 0.663E+02 0.255E+04 -.803E-01 0.197E-02 0.468E+00 -.108E-01 -.332E-01 0.241E+00
-.286E+01 -.407E+02 -.262E+04 0.290E+01 0.407E+02 0.262E+04 -.678E-01 -.245E-01 0.957E+00 0.325E-02 -.254E-01 0.191E+00
-.185E+02 -.238E+02 -.262E+04 0.184E+02 0.238E+02 0.262E+04 0.274E-01 0.128E-03 0.973E+00 -.174E-01 -.913E-02 0.195E+00
-.259E+02 0.712E+02 -.269E+03 0.254E+02 -.701E+02 0.268E+03 -.106E+01 0.260E+01 0.761E+00 -.570E-02 0.225E-01 0.681E-01
-.421E+02 -.624E+02 -.231E+03 0.466E+02 0.695E+02 0.224E+03 -.330E+01 -.514E+01 0.612E+01 -.338E-02 -.162E-01 0.657E-01
-.468E+02 0.145E+02 -.317E+03 0.582E+02 -.159E+02 0.321E+03 -.905E+01 0.969E+00 -.276E+01 0.235E-01 -.127E-02 0.494E-01
0.455E+02 -.917E+02 -.328E+03 -.498E+02 0.105E+03 0.331E+03 0.292E+01 -.970E+01 -.247E+01 0.122E-01 -.260E-02 0.350E-01
0.119E+02 0.202E+02 -.157E+04 -.325E+02 -.294E+02 0.158E+04 0.189E+02 0.394E+01 -.143E+02 0.551E-01 -.538E-01 0.554E+00
0.157E+03 0.519E+02 -.184E+04 -.184E+03 -.888E+02 0.183E+04 0.253E+02 0.335E+02 0.114E+02 0.850E-01 -.272E-02 0.237E+00
-.375E+03 0.834E+02 -.155E+04 0.432E+03 -.970E+02 0.154E+04 -.498E+02 0.144E+02 0.877E+01 -.356E+00 -.201E-01 0.146E+00
0.203E+03 -.264E+03 -.158E+04 -.249E+03 0.315E+03 0.160E+04 0.397E+02 -.395E+02 -.189E+02 0.172E+00 -.369E+00 -.997E-02
0.371E+02 0.166E+03 -.161E+04 -.430E+02 -.179E+03 0.162E+04 0.688E+01 0.139E+01 -.982E+01 -.284E-01 -.155E+00 0.972E-01
-----------------------------------------------------------------------------------------------
-.305E+02 -.239E+01 0.195E+02 -.455E-12 -.369E-12 0.750E-11 0.306E+02 0.298E+01 -.207E+02 -.470E-01 -.598E+00 0.121E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.05658 6.38779 0.01771 -0.004484 0.009699 -0.228526
9.67071 8.78814 0.01768 -0.004532 -0.002559 -0.238754
8.28487 6.38777 0.01772 0.005177 0.004639 -0.224572
6.89901 8.78818 0.01761 0.003798 0.012822 -0.265234
12.44242 3.98735 0.01770 -0.011867 -0.009090 -0.231539
11.05655 1.58698 0.01761 -0.013030 -0.003572 -0.266048
9.67072 3.98738 0.01763 -0.000423 -0.000205 -0.257979
2.74138 1.58699 0.01769 -0.014133 -0.002198 -0.234405
15.21417 8.78821 0.01767 -0.003354 0.023288 -0.244111
13.82830 6.38781 0.01771 -0.005794 0.017860 -0.229224
12.44244 8.78815 0.01765 -0.002547 0.003334 -0.252290
5.51313 6.38779 0.01772 -0.002473 0.011511 -0.224253
8.28490 1.58696 0.01764 0.014116 -0.011442 -0.254045
6.89903 3.98737 0.01771 0.011785 -0.001055 -0.225788
5.51316 1.58698 0.01771 0.007284 -0.006858 -0.226740
4.12727 3.98738 0.01766 -0.001522 0.000961 -0.246618
12.44238 7.18779 2.28192 -0.007440 -0.027023 0.222038
11.05657 4.78750 2.28188 0.012756 0.006139 0.204541
9.67069 7.18783 2.28201 0.002857 -0.013821 0.258788
13.82842 4.78741 2.28218 0.060606 -0.026372 0.322317
11.05650 9.58821 2.28190 -0.017697 -0.013226 0.211978
4.12721 2.38723 2.28212 -0.007265 0.053117 0.300866
8.28487 9.58824 2.28187 0.021445 -0.001800 0.199363
12.44262 2.38721 2.28212 0.088224 0.047256 0.300859
8.28479 4.78752 2.28190 -0.008980 0.018320 0.215097
6.89897 7.18785 2.28191 0.005399 -0.006243 0.217394
5.51297 4.78742 2.28216 -0.048786 -0.022872 0.314051
15.21413 7.18767 2.28198 0.001352 -0.076931 0.245244
9.67073 2.38703 2.28188 0.020392 -0.025853 0.203870
13.82829 9.58826 2.28191 0.008707 0.005103 0.216879
6.89879 2.38716 2.28200 -0.064960 0.026797 0.252502
16.59999 9.58824 2.28187 0.002241 -0.004130 0.200756
5.50668 3.18421 4.55355 -0.013990 -0.000832 -0.036986
4.13004 5.57712 4.55882 -0.012043 0.034133 -0.102648
2.75141 3.18674 4.56101 0.081467 0.024596 0.103225
12.44197 5.58177 4.53989 0.002812 -0.004734 0.019287
6.90382 0.78257 4.53574 -0.003662 0.003465 0.027727
11.05913 7.98181 4.53910 0.005556 0.010462 0.019461
4.12757 0.77814 4.53854 0.007546 0.008256 0.024378
13.83148 7.98346 4.53470 0.005591 0.001055 0.018826
9.67122 5.57941 4.54157 0.001403 -0.008085 0.020867
8.28933 3.17806 4.53195 0.001280 -0.007776 0.005404
6.90111 5.58565 4.54150 0.002281 -0.032745 0.006414
11.05972 3.17914 4.53571 -0.006371 0.004050 0.031973
8.28469 7.98195 4.53990 -0.003232 0.008100 0.018698
1.35425 0.78296 4.53439 0.000429 -0.001161 0.028218
5.51155 7.98391 4.53618 -0.004509 0.014633 0.010061
9.67276 0.78171 4.54278 -0.011003 0.006359 0.034467
6.92383 3.96873 6.81439 0.045424 0.012671 0.141624
5.52202 1.55310 6.83383 -0.025374 0.030231 0.030446
4.12465 3.96553 6.88948 0.004334 0.131582 -0.106016
8.29028 1.56975 6.85059 0.003448 0.046981 0.115647
5.52276 6.39347 6.83945 0.095931 0.068065 -0.165785
15.21358 8.78048 6.84260 0.025929 -0.026430 -0.002763
13.81578 6.38846 6.83614 -0.003362 0.020366 -0.076008
12.44480 8.77422 6.84287 0.000585 -0.006541 -0.024002
2.73550 1.55557 6.83589 0.008799 0.020015 0.029924
12.42606 3.97526 6.83925 0.020370 0.002981 0.006807
11.05806 1.57328 6.84552 -0.001925 -0.003646 -0.027858
9.67850 3.97332 6.84886 -0.025866 0.009679 0.027637
9.67331 8.76939 6.84386 0.001586 -0.000339 -0.019000
8.29612 6.37739 6.85442 -0.065650 -0.030922 0.064555
6.90355 8.77678 6.84149 -0.026044 -0.033262 -0.008221
11.05573 6.37588 6.84650 -0.001817 0.001398 -0.024571
7.57641 3.36036 9.49546 -1.451889 3.486264 0.589504
7.48333 5.06336 9.21693 1.161908 1.968792 -1.643805
5.30828 4.38587 9.40050 2.377825 -0.432293 0.519119
4.17590 5.31575 9.34434 -1.312597 3.527919 0.670046
7.10950 4.48616 9.88179 -1.736804 -5.163942 -4.689963
4.41345 4.46002 9.12842 -1.454628 -3.383515 -0.993757
8.58256 4.22775 11.41943 7.340526 0.822630 1.486224
6.46214 5.44158 11.98154 -6.002598 11.223582 3.386032
7.24363 4.46446 11.61436 0.921480 -12.337637 0.448397
-----------------------------------------------------------------------------------
total drift: -0.000273 -0.008389 0.005012
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -450.7793778221 eV
energy without entropy= -450.7816257637 energy(sigma->0) = -450.78012714
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.377 0.218 7.204 7.798
5 0.377 0.218 7.204 7.798
6 0.377 0.217 7.206 7.800
7 0.376 0.218 7.204 7.798
8 0.376 0.218 7.204 7.798
9 0.376 0.217 7.205 7.799
10 0.377 0.218 7.204 7.798
11 0.377 0.218 7.203 7.798
12 0.377 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 7.799
17 0.367 0.277 7.198 7.843
18 0.367 0.277 7.199 7.843
19 0.367 0.277 7.199 7.843
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 0.367 0.276 7.200 7.843
25 0.367 0.277 7.199 7.843
26 0.367 0.277 7.199 7.843
27 0.366 0.275 7.199 7.841
28 0.366 0.276 7.201 7.843
29 0.368 0.278 7.197 7.843
30 0.367 0.277 7.197 7.842
31 0.366 0.276 7.202 7.844
32 0.367 0.277 7.197 7.842
33 0.365 0.272 7.197 7.835
34 0.364 0.271 7.200 7.834
35 0.365 0.274 7.190 7.829
36 0.365 0.272 7.198 7.836
37 0.365 0.272 7.199 7.837
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.273 7.199 7.837
41 0.365 0.272 7.199 7.835
42 0.366 0.273 7.200 7.839
43 0.366 0.272 7.199 7.837
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.199 7.836
46 0.366 0.273 7.198 7.836
47 0.365 0.273 7.198 7.837
48 0.365 0.273 7.199 7.837
49 0.377 0.223 7.214 7.814
50 0.375 0.214 7.208 7.797
51 0.351 0.228 7.183 7.762
52 0.375 0.216 7.203 7.794
53 0.373 0.212 7.220 7.805
54 0.376 0.215 7.202 7.793
55 0.376 0.214 7.212 7.802
56 0.376 0.216 7.201 7.793
57 0.375 0.213 7.207 7.794
58 0.375 0.213 7.207 7.795
59 0.376 0.214 7.203 7.792
60 0.375 0.217 7.203 7.795
61 0.376 0.215 7.202 7.793
62 0.376 0.218 7.205 7.799
63 0.376 0.215 7.201 7.792
64 0.376 0.215 7.201 7.793
65 0.776 0.267 0.136 1.179
66 1.169 0.689 0.374 2.232
67 1.223 0.749 0.394 2.366
68 1.255 0.735 0.416 2.406
69 0.152 0.637 0.000 0.789
70 0.145 0.653 0.000 0.798
71 0.153 0.641 0.000 0.794
72 0.153 0.650 0.000 0.804
73 0.500 0.736 0.199 1.435
--------------------------------------------------
tot 29.25 21.48 462.41 513.14
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 -0.002 -0.002
2 -0.000 0.000 -0.002 -0.002
3 0.000 0.000 -0.000 -0.000
4 -0.000 0.000 -0.001 -0.001
5 0.000 0.000 -0.002 -0.001
6 0.000 0.000 0.000 0.000
7 -0.000 0.000 -0.001 -0.001
8 0.000 0.000 -0.001 -0.001
9 -0.000 0.000 -0.002 -0.002
10 0.000 0.000 -0.001 -0.001
11 0.000 0.000 -0.001 -0.001
12 -0.000 0.000 -0.000 -0.000
13 -0.000 0.000 -0.001 -0.001
14 0.000 0.000 0.002 0.002
15 -0.000 0.000 -0.001 -0.001
16 0.000 0.000 0.000 0.000
17 0.000 0.000 -0.001 -0.001
18 0.000 0.000 -0.001 -0.001
19 0.000 0.000 -0.001 -0.001
20 0.000 0.000 -0.000 -0.000
21 0.000 0.000 0.000 0.000
22 -0.000 0.000 -0.001 -0.001
23 -0.000 0.000 -0.003 -0.003
24 -0.000 0.000 -0.005 -0.005
25 -0.000 0.000 0.002 0.002
26 -0.000 0.000 -0.000 -0.000
27 -0.000 0.000 0.001 0.001
28 -0.000 0.000 -0.002 -0.002
29 0.000 0.000 -0.001 -0.001
30 0.000 0.000 -0.001 -0.001
31 -0.000 -0.000 0.001 0.001
32 0.000 0.000 -0.003 -0.003
33 0.000 0.000 -0.001 -0.000
34 0.000 0.000 -0.000 -0.000
35 0.000 0.000 -0.002 -0.002
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 -0.001 -0.000
40 0.000 0.000 -0.001 -0.001
41 0.000 0.000 0.001 0.001
42 0.000 0.000 0.001 0.001
43 0.000 0.000 0.001 0.001
44 0.000 0.000 -0.002 -0.002
45 -0.000 0.000 -0.001 -0.001
46 0.000 0.000 -0.003 -0.003
47 -0.000 0.000 -0.002 -0.002
48 0.000 0.000 -0.001 -0.001
49 -0.000 0.000 -0.003 -0.003
50 -0.000 0.000 -0.000 -0.000
51 -0.000 0.000 -0.004 -0.004
52 -0.000 -0.000 0.001 0.001
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 -0.001 -0.001
59 0.000 0.000 0.000 0.000
60 -0.000 0.000 0.001 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 0.001 0.000 0.000 0.002
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 -0.001 -0.000 -0.001
70 -0.000 -0.000 -0.000 -0.000
71 -0.000 -0.004 -0.000 -0.004
72 -0.000 -0.003 -0.000 -0.003
73 -0.002 -0.004 -0.001 -0.007
--------------------------------------------------
tot -0.00 -0.01 -0.05 -0.06
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): 8472.003
User time (sec): 6661.840
System time (sec): 1810.163
Elapsed time (sec): 8475.245
Maximum memory used (kb): 218744.
Average memory used (kb): N/A
Minor page faults: 703470
Major page faults: 8
Voluntary context switches: 4116