iterations/neb1_max2_image03_iter1_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 2024.09.26 00:02:38
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 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 12 2.77 8 2.77 9 2.77 3 2.77 2 2.77 26 2.79 23 2.79
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 13 2.77 7 2.77 29 2.79 24 2.80
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 4 2.77 6 2.77 5 2.77 23 2.80 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 28 2.80
17 2.80
11 0.661 0.913 0.001- 2 2.77 10 2.77 15 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 10 2.77 3 2.77 16 2.77 14 2.78 26 2.80 27 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 13 2.77 16 2.77 14 2.77 22 2.80 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 19 2.77 40 2.77 36 2.77 21 2.77 30 2.77 38 2.77 28 2.77 20 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.76 36 2.76 20 2.77 25 2.77 17 2.77 29 2.77 24 2.77 19 2.78
44 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 21 2.77 41 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.75 18 2.77 24 2.77 36 2.77 28 2.77 17 2.77 22 2.77 27 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 30 2.77 23 2.77 17 2.77 39 2.77 38 2.77 31 2.77 22 2.77
37 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 35 2.76 33 2.76 27 2.77 31 2.77 23 2.77 39 2.77 21 2.77 24 2.77
20 2.77 15 2.80 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 39 2.77 32 2.78 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.76 20 2.77 22 2.77 18 2.77 29 2.77 46 2.77
32 2.78 6 2.80 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.75 41 2.77 18 2.77 42 2.77 31 2.77 27 2.77 29 2.77 26 2.78
19 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.75 45 2.77 32 2.77 28 2.77 27 2.77 25 2.78 19 2.78 47 2.78
23 2.78 4 2.79 3 2.79 12 2.80
27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.77 31 2.77 20 2.77 26 2.77 28 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.994 0.746 0.080- 34 2.76 32 2.77 26 2.77 40 2.77 20 2.77 17 2.77 30 2.77 27 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.77 30 2.77 32 2.77 31 2.77 18 2.77 24 2.77 25 2.77
48 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 21 2.77 37 2.77 31 2.77 17 2.77 29 2.77 28 2.77 48 2.77
32 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.76 33 2.76 22 2.77 30 2.77 27 2.77 21 2.77 25 2.77 29 2.77
37 2.78 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 46 2.77 47 2.77 48 2.77 26 2.77 28 2.77 29 2.77 30 2.77 24 2.78
23 2.78 9 2.80 4 2.80 6 2.81
33 0.329 0.329 0.158- 49 2.76 31 2.76 22 2.76 37 2.77 39 2.77 43 2.77 34 2.78 42 2.78
35 2.78 27 2.78 51 2.79 50 2.82
34 0.078 0.578 0.157- 20 2.75 28 2.76 27 2.76 36 2.77 35 2.77 33 2.78 47 2.78 40 2.78
43 2.78 53 2.79 55 2.80 51 2.80
35 0.078 0.328 0.157- 24 2.76 44 2.76 51 2.76 22 2.76 46 2.77 39 2.77 36 2.77 34 2.77
20 2.78 33 2.78 58 2.81 57 2.82
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 35 2.77 20 2.77 34 2.77 44 2.77 55 2.77
38 2.78 40 2.78 58 2.81 64 2.81
37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 39 2.77 38 2.77 42 2.77 21 2.77 48 2.77
31 2.78 52 2.80 50 2.80 56 2.80
38 0.578 0.829 0.158- 41 2.77 21 2.77 17 2.77 45 2.77 37 2.77 19 2.77 40 2.77 39 2.77
36 2.78 64 2.80 61 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 35 2.77 33 2.77 21 2.77 22 2.77 37 2.77 46 2.77 23 2.77
38 2.77 50 2.80 61 2.80 57 2.81
40 0.828 0.829 0.158- 30 2.76 48 2.76 37 2.77 17 2.77 28 2.77 47 2.77 38 2.77 55 2.78
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.76 36 2.76 62 2.76 25 2.77 19 2.77 38 2.77 42 2.77 43 2.78
44 2.78 45 2.79 60 2.80 64 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.76 44 2.77 25 2.77 37 2.77 41 2.77 49 2.78
33 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.75 26 2.75 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78
45 2.78 62 2.79 53 2.80 49 2.80
44 0.829 0.327 0.158- 46 2.76 24 2.76 35 2.76 48 2.76 29 2.77 42 2.77 36 2.77 18 2.78
41 2.78 60 2.78 58 2.80 59 2.81
45 0.327 0.831 0.157- 23 2.75 46 2.76 39 2.76 19 2.76 62 2.76 26 2.77 47 2.77 38 2.77
43 2.78 41 2.79 61 2.82 63 2.82
46 0.078 0.079 0.158- 44 2.76 45 2.76 32 2.77 35 2.77 48 2.77 39 2.77 47 2.77 24 2.77
23 2.78 57 2.80 63 2.80 59 2.81
47 0.078 0.829 0.158- 53 2.76 32 2.77 48 2.77 43 2.77 45 2.77 40 2.77 46 2.77 34 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.829 0.078 0.158- 42 2.76 44 2.76 40 2.76 32 2.77 46 2.77 47 2.77 30 2.77 37 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.412 0.410 0.235- 66 2.74 33 2.76 52 2.77 50 2.77 42 2.78 53 2.79 60 2.79 51 2.80
43 2.80 62 2.82
50 0.412 0.161 0.237- 61 2.75 56 2.76 49 2.77 57 2.77 52 2.78 51 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.411 0.236- 58 2.75 57 2.76 35 2.76 55 2.78 50 2.78 33 2.79 53 2.79 49 2.80
34 2.80
52 0.662 0.161 0.237- 54 2.76 56 2.77 49 2.77 59 2.77 50 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.662 0.235- 47 2.76 54 2.77 63 2.78 49 2.79 55 2.79 34 2.79 51 2.79 62 2.80
43 2.80
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.77 63 2.78 48 2.80 47 2.81
40 2.81
55 0.910 0.662 0.236- 64 2.75 56 2.76 54 2.77 36 2.77 40 2.78 58 2.78 51 2.78 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.77 58 2.77 46 2.80 39 2.81
35 2.82
58 0.911 0.411 0.237- 60 2.74 51 2.75 59 2.77 64 2.77 57 2.77 55 2.78 44 2.80 35 2.81
36 2.81
59 0.912 0.161 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81
44 2.81
60 0.663 0.411 0.236- 58 2.74 59 2.76 64 2.77 44 2.78 52 2.78 49 2.79 62 2.80 42 2.80
41 2.80
61 0.411 0.912 0.237- 62 2.75 50 2.75 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80
45 2.82
62 0.412 0.664 0.235- 66 2.31 61 2.75 64 2.75 41 2.76 63 2.76 45 2.76 43 2.79 53 2.80
60 2.80 49 2.82
63 0.161 0.912 0.237- 57 2.76 59 2.76 62 2.76 61 2.77 53 2.78 54 2.78 46 2.80 47 2.80
45 2.82
64 0.662 0.662 0.237- 55 2.75 62 2.75 56 2.77 60 2.77 58 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.563 0.376 0.323- 71 1.54 69 1.55 66 1.80
66 0.451 0.554 0.305- 69 0.72 65 1.80 62 2.31 49 2.74
67 0.246 0.504 0.328- 70 0.92 68 1.54
68 0.104 0.640 0.327- 70 0.92 67 1.54
69 0.438 0.527 0.326- 66 0.72 65 1.55
70 0.154 0.547 0.320- 67 0.92 68 0.92
71 0.593 0.373 0.375- 65 1.54
72 0.340 0.490 0.394- 73 1.20
73 0.464 0.441 0.395- 72 1.20
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
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 : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660779360 0.663093400 0.000693290
0.411000020 0.913083150 0.000511160
0.410999030 0.663168880 0.000736460
0.160801490 0.913142930 0.000906710
0.910762250 0.412949880 0.000743150
0.911166120 0.162744280 0.001043310
0.661070920 0.412948740 0.000817300
0.161078960 0.163008110 0.000736000
0.910814450 0.913061860 0.001032620
0.910542800 0.663210770 0.000578500
0.660784620 0.912981970 0.000742250
0.160774200 0.663159080 0.000576370
0.661064690 0.162686310 0.000912190
0.411196520 0.412801780 0.000701220
0.411046450 0.162827860 0.000918900
0.160963780 0.412833020 0.000647050
0.744393330 0.745901490 0.079776300
0.744822380 0.495559510 0.079783670
0.494556530 0.746187640 0.079659760
0.994402550 0.495791850 0.079418710
0.494661850 0.995785250 0.079941250
0.244907510 0.246037670 0.079965600
0.244657240 0.996388220 0.079640080
0.995130220 0.245556570 0.079919980
0.494774950 0.495693700 0.079568620
0.244316260 0.745899400 0.079565790
0.244675290 0.495557240 0.079372770
0.994496460 0.745708680 0.079693080
0.744992540 0.245334330 0.079883900
0.744372690 0.995772340 0.080071950
0.494640720 0.245761330 0.079948210
0.994828730 0.995364640 0.080296520
0.328628290 0.328560290 0.157673500
0.077769670 0.578363180 0.156733980
0.077928350 0.328359040 0.157483050
0.827993290 0.578145420 0.157323980
0.578081530 0.078731970 0.157926500
0.577998110 0.828759890 0.157734970
0.327889800 0.079144440 0.157784340
0.827740130 0.829405650 0.157533790
0.578832200 0.578463760 0.157152850
0.579474340 0.328059770 0.157234840
0.328147910 0.578965060 0.156667090
0.829304340 0.327390550 0.157581960
0.327058070 0.830647700 0.156986550
0.077993080 0.078827690 0.157932660
0.078194520 0.828550900 0.157895630
0.828511450 0.078404410 0.158028350
0.412308930 0.410292490 0.235244060
0.411643670 0.160541210 0.237090910
0.159614830 0.410776910 0.235665440
0.662062120 0.160890300 0.236969030
0.161190150 0.662042040 0.235488790
0.910954860 0.911871730 0.237236240
0.909509780 0.662457490 0.235504690
0.661228480 0.911840300 0.237090240
0.161200680 0.161111050 0.237098520
0.910974470 0.411440400 0.236816910
0.911601750 0.161273760 0.237339130
0.663444960 0.411376700 0.236150240
0.411343750 0.912407430 0.236929090
0.412065270 0.664464290 0.234700040
0.161438310 0.912394100 0.237059350
0.661501590 0.662042740 0.236894530
0.563066650 0.376246990 0.323044920
0.450535990 0.553930140 0.305164250
0.245991360 0.503522680 0.328391200
0.104346940 0.639538310 0.327477520
0.437801750 0.526718700 0.325752890
0.153919040 0.546573700 0.319513210
0.592929060 0.372994260 0.374787150
0.340407550 0.489998130 0.394423640
0.464062210 0.440791960 0.395472690
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)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
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 0.970587
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
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 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)
0.66077936 0.66309340 0.00069329
0.41100002 0.91308315 0.00051116
0.41099903 0.66316888 0.00073646
0.16080149 0.91314293 0.00090671
0.91076225 0.41294988 0.00074315
0.91116612 0.16274428 0.00104331
0.66107092 0.41294874 0.00081730
0.16107896 0.16300811 0.00073600
0.91081445 0.91306186 0.00103262
0.91054280 0.66321077 0.00057850
0.66078462 0.91298197 0.00074225
0.16077420 0.66315908 0.00057637
0.66106469 0.16268631 0.00091219
0.41119652 0.41280178 0.00070122
0.41104645 0.16282786 0.00091890
0.16096378 0.41283302 0.00064705
0.74439333 0.74590149 0.07977630
0.74482238 0.49555951 0.07978367
0.49455653 0.74618764 0.07965976
0.99440255 0.49579185 0.07941871
0.49466185 0.99578525 0.07994125
0.24490751 0.24603767 0.07996560
0.24465724 0.99638822 0.07964008
0.99513022 0.24555657 0.07991998
0.49477495 0.49569370 0.07956862
0.24431626 0.74589940 0.07956579
0.24467529 0.49555724 0.07937277
0.99449646 0.74570868 0.07969308
0.74499254 0.24533433 0.07988390
0.74437269 0.99577234 0.08007195
0.49464072 0.24576133 0.07994821
0.99482873 0.99536464 0.08029652
0.32862829 0.32856029 0.15767350
0.07776967 0.57836318 0.15673398
0.07792835 0.32835904 0.15748305
0.82799329 0.57814542 0.15732398
0.57808153 0.07873197 0.15792650
0.57799811 0.82875989 0.15773497
0.32788980 0.07914444 0.15778434
0.82774013 0.82940565 0.15753379
0.57883220 0.57846376 0.15715285
0.57947434 0.32805977 0.15723484
0.32814791 0.57896506 0.15666709
0.82930434 0.32739055 0.15758196
0.32705807 0.83064770 0.15698655
0.07799308 0.07882769 0.15793266
0.07819452 0.82855090 0.15789563
0.82851145 0.07840441 0.15802835
0.41230893 0.41029249 0.23524406
0.41164367 0.16054121 0.23709091
0.15961483 0.41077691 0.23566544
0.66206212 0.16089030 0.23696903
0.16119015 0.66204204 0.23548879
0.91095486 0.91187173 0.23723624
0.90950978 0.66245749 0.23550469
0.66122848 0.91184030 0.23709024
0.16120068 0.16111105 0.23709852
0.91097447 0.41144040 0.23681691
0.91160175 0.16127376 0.23733913
0.66344496 0.41137670 0.23615024
0.41134375 0.91240743 0.23692909
0.41206527 0.66446429 0.23470004
0.16143831 0.91239410 0.23705935
0.66150159 0.66204274 0.23689453
0.56306665 0.37624699 0.32304492
0.45053599 0.55393014 0.30516425
0.24599136 0.50352268 0.32839120
0.10434694 0.63953831 0.32747752
0.43780175 0.52671870 0.32575289
0.15391904 0.54657370 0.31951321
0.59292906 0.37299426 0.37478715
0.34040755 0.48999813 0.39442364
0.46406221 0.44079196 0.39547269
position of ions in cartesian coordinates (Angst):
11.00181858 6.36671540 0.02014175
9.61834573 8.76700108 0.01485043
8.23294771 6.36744013 0.02139594
6.84475129 8.76757506 0.02634211
12.38669574 3.96495330 0.02159030
11.00417139 1.56259513 0.03031067
9.61838687 3.96494235 0.02374454
2.68949333 1.56512830 0.02138258
15.15961982 8.76679667 0.03000010
13.77157124 6.36784234 0.01680682
12.38712148 8.76602960 0.02156415
5.45867596 6.36734603 0.01674494
8.23100074 1.56203852 0.02650132
6.84723997 3.96353131 0.02037213
5.45985844 1.56339762 0.02669626
4.07310803 3.96383126 0.01879836
12.38788065 7.16180029 2.31769394
11.00487945 4.75813266 2.31790805
9.61955154 7.16454777 2.31430817
13.77323755 4.76036348 2.30730508
11.00435088 9.56106830 2.32248613
4.07916214 2.36233964 2.32319356
8.23591755 9.56685774 2.31373642
12.39413860 2.35772034 2.32186819
8.23337272 4.75942109 2.31166033
6.84356510 7.16178022 2.31157811
5.45978659 4.75811087 2.30597042
15.15967996 7.15994902 2.31527619
9.61965543 2.35558649 2.32081997
13.77279817 9.56094435 2.32628328
6.84639714 2.35968635 2.32268834
16.54731893 9.55702980 2.33280758
5.46482592 3.15468358 4.58079548
4.06835136 5.55317511 4.55350016
2.68422539 3.15275127 4.57526245
12.38479772 5.55108428 4.57064108
6.84557821 0.75594787 4.58814574
11.00239498 7.95736823 4.58258134
4.07401428 0.75990822 4.58401565
13.77483927 7.96356852 4.57673657
9.62413858 5.55414084 4.56566935
8.24315614 3.14987782 4.56805135
6.84760611 5.55895409 4.55155685
11.00928633 3.14345228 4.57813603
8.23071308 7.97549411 4.56083793
1.30167869 0.75686693 4.58832471
5.45996454 7.95536161 4.58724890
9.62025363 0.75280279 4.59110473
6.84566302 3.93943827 6.83440735
5.45380383 1.54144227 6.88806280
4.04675442 3.94408945 6.84664946
8.23210305 1.54479407 6.88452189
5.45709530 6.35662073 6.84151735
15.15457910 8.75536959 6.89228499
13.75594249 6.36060969 6.84197928
12.38571372 8.75506781 6.88804333
2.68032657 1.54691361 6.88828389
12.38068088 3.95045997 6.88010244
11.00084942 1.54847587 6.89527419
9.63599309 3.94984835 6.86073407
9.61841081 8.76051313 6.88336154
8.25195004 6.37987805 6.81860226
6.84766054 8.76038514 6.88714590
11.00400159 6.35662745 6.88235749
8.32836914 3.61254916 9.38523411
8.06573059 5.31858039 8.86575752
5.51853374 4.83459133 9.54055644
4.70213209 6.14055035 9.51401183
7.77370212 5.05730876 9.46390717
4.73638837 5.24794726 9.28262942
8.64141932 3.58131796 10.88847069
6.49034385 4.70473487 11.45895809
7.58851867 4.23228004 11.48943552
--------------------------------------------------------------------------------------------------------
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 4613 (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 : 9032
total energy-change (2. order) : 0.4254602E+04 (-0.2541833E+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 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14398.551303
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006215 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851848
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403943.91686062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.52280176
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00102519
eigenvalues EBANDS = 2442.40686066
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4254.60155445 eV
energy without entropy = 4254.60257964 energy(sigma->0) = 4254.60189618
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10976
total energy-change (2. order) :-0.4348126E+04 (-0.3950070E+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 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14398.551303
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006215 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851848
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403943.91686062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.52280176
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00212748
eigenvalues EBANDS = -1905.72192746
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.52408100 eV
energy without entropy = -93.52620848 energy(sigma->0) = -93.52479016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10296
total energy-change (2. order) :-0.3250046E+03 (-0.3037159E+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 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14398.551303
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006215 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851848
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403943.91686062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.52280176
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00281589
eigenvalues EBANDS = -2230.72717761
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.52864274 eV
energy without entropy = -418.53145863 energy(sigma->0) = -418.52958137
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10712
total energy-change (2. order) :-0.8398884E+01 (-0.8285298E+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 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14398.551303
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006215 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851848
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403943.91686062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.52280176
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00359734
eigenvalues EBANDS = -2239.12684260
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.92752628 eV
energy without entropy = -426.93112362 energy(sigma->0) = -426.92872539
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.2918720E+00 (-0.2911382E+00)
number of electron 674.0000009 magnetization 69.8394620
augmentation part 188.6920274 magnetization 54.0803286
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14398.551303
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006215 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10924E+02 rms(broyden)= 0.10923E+02
rms(prec ) = 0.10994E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851848
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403943.91686062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.52280176
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00382650
eigenvalues EBANDS = -2239.41894375
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.21939827 eV
energy without entropy = -427.22322477 energy(sigma->0) = -427.22067377
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9681
total energy-change (2. order) : 0.5460429E+02 (-0.1119673E+02)
number of electron 674.0000010 magnetization 66.8734229
augmentation part 199.7742581 magnetization 49.2850625
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.505234 electrons x Angstroem
Tr[quadrupol] -14388.100744
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007468 eV
added-field ion interaction 4.263864 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75037E+01 rms(broyden)= 0.75029E+01
rms(prec ) = 0.79701E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9807
0.9807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.90870003
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403188.19083477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.02496073
PAW double counting = 52832.42123522 -51124.46631543
entropy T*S EENTRO = 0.01882265
eigenvalues EBANDS = -2862.41101055
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.61510646 eV
energy without entropy = -372.63392911 energy(sigma->0) = -372.62138068
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11765
total energy-change (2. order) :-0.4762429E+03 (-0.5566654E+02)
number of electron 674.0000008 magnetization 65.3034506
augmentation part 180.8648151 magnetization 47.3652804
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -7.142864 electrons x Angstroem
Tr[quadrupol] -14410.745821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.492616 eV
added-field ion interaction -124.216239 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14739E+02 rms(broyden)= 0.14739E+02
rms(prec ) = 0.20010E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6745
1.1702 0.1789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1227.94344936
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -404132.80923691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.30738943
PAW double counting = 57934.84566047 -56263.38455909
entropy T*S EENTRO = -0.00614204
eigenvalues EBANDS = -2214.83387390
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.85797702 eV
energy without entropy = -848.85183499 energy(sigma->0) = -848.85592968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10090
total energy-change (2. order) : 0.3383826E+03 (-0.1389838E+02)
number of electron 674.0000009 magnetization 62.6358739
augmentation part 195.8854310 magnetization 50.1506616
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 2.697939 electrons x Angstroem
Tr[quadrupol] -14404.985928
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.212945 eV
added-field ion interaction 87.166043 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96197E+01 rms(broyden)= 0.96193E+01
rms(prec ) = 0.11067E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6721
1.5122 0.3446 0.1595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1440.60540173
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403767.91843849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.99597176
PAW double counting = 60233.40285210 -58587.53560796
entropy T*S EENTRO = -0.01075270
eigenvalues EBANDS = -2429.09411807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.47535598 eV
energy without entropy = -510.46460327 energy(sigma->0) = -510.47177174
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10167
total energy-change (2. order) : 0.1178393E+03 (-0.7996539E+01)
number of electron 674.0000010 magnetization 60.3768697
augmentation part 201.7057714 magnetization 47.8529519
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.286204 electrons x Angstroem
Tr[quadrupol] -14379.605215
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002396 eV
added-field ion interaction 10.100719 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51343E+01 rms(broyden)= 0.51341E+01
rms(prec ) = 0.64065E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7242
1.7993 0.4925 0.4773 0.1275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.75062615
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403052.98191499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.44612376
PAW double counting = 63379.55098978 -61762.89546874
entropy T*S EENTRO = 0.00648567
eigenvalues EBANDS = -2924.59227945
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.63610218 eV
energy without entropy = -392.64258785 energy(sigma->0) = -392.63826407
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10230
total energy-change (2. order) :-0.4803195E+01 (-0.5128081E+01)
number of electron 674.0000009 magnetization 58.8087055
augmentation part 199.9982716 magnetization 44.7824723
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.965496 electrons x Angstroem
Tr[quadrupol] -14395.503748
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.113018 eV
added-field ion interaction -63.501973 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54491E+01 rms(broyden)= 0.54486E+01
rms(prec ) = 0.77264E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6860
1.9724 0.6423 0.1336 0.3409 0.3409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1290.03731303
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403472.67511901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41050061
PAW double counting = 64178.83736690 -62556.18081424
entropy T*S EENTRO = -0.00609611
eigenvalues EBANDS = -2443.94178433
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.43929750 eV
energy without entropy = -397.43320139 energy(sigma->0) = -397.43726547
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10173
total energy-change (2. order) : 0.2746596E+02 (-0.2472553E+01)
number of electron 674.0000010 magnetization 56.8867783
augmentation part 200.8445485 magnetization 40.4877126
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.268237 electrons x Angstroem
Tr[quadrupol] -14409.103386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002105 eV
added-field ion interaction -8.666291 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40974E+01 rms(broyden)= 0.40968E+01
rms(prec ) = 0.53498E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6945
2.2947 0.7206 0.4108 0.4108 0.1388 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.98390767
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403743.34403958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.39673449
PAW double counting = 64819.50491232 -63197.90819862
entropy T*S EENTRO = -0.01510977
eigenvalues EBANDS = -2204.67087734
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.97333519 eV
energy without entropy = -369.95822541 energy(sigma->0) = -369.96829860
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10007
total energy-change (2. order) : 0.5428923E+01 (-0.9171854E+00)
number of electron 674.0000010 magnetization 55.9693167
augmentation part 200.9041624 magnetization 41.6095183
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.516768 electrons x Angstroem
Tr[quadrupol] -14401.576042
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007813 eV
added-field ion interaction 21.321449 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27142E+01 rms(broyden)= 0.27140E+01
rms(prec ) = 0.32762E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6541
2.1212 0.6887 0.6887 0.3655 0.3655 0.1367 0.2126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.96593968
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403580.93166532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79916682
PAW double counting = 65807.98928141 -64196.13087417
entropy T*S EENTRO = 0.01180550
eigenvalues EBANDS = -2377.32740132
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.54441174 eV
energy without entropy = -364.55621724 energy(sigma->0) = -364.54834691
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10184
total energy-change (2. order) : 0.3334417E+01 (-0.2257610E+00)
number of electron 674.0000010 magnetization 55.2008549
augmentation part 201.3087241 magnetization 39.3479416
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.673681 electrons x Angstroem
Tr[quadrupol] -14396.892735
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013277 eV
added-field ion interaction 15.735516 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19742E+01 rms(broyden)= 0.19741E+01
rms(prec ) = 0.24418E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6067
2.1276 0.6466 0.6466 0.3694 0.3694 0.3561 0.1373 0.2007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.37454222
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403475.34979018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.17180895
PAW double counting = 65242.90861644 -63626.17445964
entropy T*S EENTRO = -0.01801020
eigenvalues EBANDS = -2480.20203805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.20999481 eV
energy without entropy = -361.19198461 energy(sigma->0) = -361.20399141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10174
total energy-change (2. order) :-0.1572265E+01 (-0.1203008E+00)
number of electron 674.0000010 magnetization 53.7433006
augmentation part 201.3045206 magnetization 38.1705957
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.656389 electrons x Angstroem
Tr[quadrupol] -14393.822123
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012605 eV
added-field ion interaction 23.165284 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13498E+01 rms(broyden)= 0.13497E+01
rms(prec ) = 0.14366E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6102
2.1673 0.7156 0.7156 0.5140 0.3897 0.3897 0.1371 0.2078 0.2550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.80498355
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403414.56446614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.25742466
PAW double counting = 65260.89826803 -63644.04805106
entropy T*S EENTRO = -0.01691062
eigenvalues EBANDS = -2547.19284422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.78226014 eV
energy without entropy = -362.76534952 energy(sigma->0) = -362.77662326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10523
total energy-change (2. order) :-0.5708144E+01 (-0.1316822E+00)
number of electron 674.0000010 magnetization 51.4049849
augmentation part 201.2998084 magnetization 36.3406717
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.600247 electrons x Angstroem
Tr[quadrupol] -14391.554370
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010541 eV
added-field ion interaction 35.511219 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16959E+01 rms(broyden)= 0.16958E+01
rms(prec ) = 0.20241E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6366
2.1199 0.8049 0.8049 0.6740 0.6740 0.3675 0.3675 0.1371 0.2079 0.2079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.15298229
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403371.07431152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.69908757
PAW double counting = 65435.32878841 -63819.31592719
entropy T*S EENTRO = -0.01934670
eigenvalues EBANDS = -2604.34101268
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.49040415 eV
energy without entropy = -368.47105746 energy(sigma->0) = -368.48395526
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10816
total energy-change (2. order) :-0.4944556E+01 (-0.1581960E+00)
number of electron 674.0000010 magnetization 49.7382415
augmentation part 200.7727750 magnetization 35.6435863
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.429817 electrons x Angstroem
Tr[quadrupol] -14392.678651
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005405 eV
added-field ion interaction 15.169119 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18963E+01 rms(broyden)= 0.18963E+01
rms(prec ) = 0.23830E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6313
2.0033 0.9198 0.9198 0.7476 0.7476 0.3458 0.3458 0.3756 0.1371 0.2099
0.1923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.81601793
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403453.82626084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.79904092
PAW double counting = 65437.77729622 -63819.20635150
entropy T*S EENTRO = -0.01823716
eigenvalues EBANDS = -2506.85580127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.43496003 eV
energy without entropy = -373.41672288 energy(sigma->0) = -373.42888098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10456
total energy-change (2. order) :-0.1126330E+01 (-0.9703681E-01)
number of electron 674.0000010 magnetization 47.0941408
augmentation part 200.4565093 magnetization 31.9305304
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.272629 electrons x Angstroem
Tr[quadrupol] -14395.411273
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002174 eV
added-field ion interaction 6.367930 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13966E+01 rms(broyden)= 0.13966E+01
rms(prec ) = 0.17920E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6720
1.7960 1.7960 1.0344 0.6852 0.6852 0.5936 0.3584 0.3584 0.1371 0.2360
0.2052 0.1790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.01805937
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403529.74627761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.71136936
PAW double counting = 65372.39121626 -63751.66881899
entropy T*S EENTRO = -0.01019240
eigenvalues EBANDS = -2424.33598141
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.56128976 eV
energy without entropy = -374.55109736 energy(sigma->0) = -374.55789229
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11210
total energy-change (2. order) :-0.4267690E+01 (-0.1431984E+00)
number of electron 674.0000010 magnetization 44.5892650
augmentation part 200.3172643 magnetization 29.5981162
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.132819 electrons x Angstroem
Tr[quadrupol] -14398.357533
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000516 eV
added-field ion interaction 6.668863 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85889E+00 rms(broyden)= 0.85885E+00
rms(prec ) = 0.10260E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6899
2.0043 2.0043 1.1896 0.6630 0.6630 0.6094 0.3660 0.3660 0.3408 0.1371
0.2420 0.2053 0.1777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.32065047
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403592.99695957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.16023898
PAW double counting = 65328.94502875 -63706.96712682
entropy T*S EENTRO = -0.00294748
eigenvalues EBANDS = -2363.36719998
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.82897999 eV
energy without entropy = -378.82603250 energy(sigma->0) = -378.82799749
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10918
total energy-change (2. order) :-0.4208094E+01 (-0.1041573E+00)
number of electron 674.0000010 magnetization 42.3188680
augmentation part 200.4446392 magnetization 28.1444910
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.201739 electrons x Angstroem
Tr[quadrupol] -14398.657675
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001191 eV
added-field ion interaction 12.536982 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67599E+00 rms(broyden)= 0.67597E+00
rms(prec ) = 0.74979E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7139
2.4277 1.9147 1.1739 0.7211 0.7211 0.7310 0.4846 0.3663 0.3663 0.3337
0.1371 0.2324 0.2059 0.1785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.18809499
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403584.70567065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.88509335
PAW double counting = 65342.75650096 -63721.35082780
entropy T*S EENTRO = -0.01335702
eigenvalues EBANDS = -2377.87624349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03707399 eV
energy without entropy = -383.02371697 energy(sigma->0) = -383.03262165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.3271673E+01 (-0.8649015E-01)
number of electron 674.0000010 magnetization 40.5012547
augmentation part 200.6270671 magnetization 27.4501612
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.318598 electrons x Angstroem
Tr[quadrupol] -14397.750195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002970 eV
added-field ion interaction 20.749727 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70793E+00 rms(broyden)= 0.70792E+00
rms(prec ) = 0.78066E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7072
2.5856 1.9588 0.9604 0.9604 0.7621 0.7621 0.4354 0.4354 0.3604 0.3604
0.1371 0.2765 0.2303 0.2060 0.1772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.39906150
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403545.59202238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.61126060
PAW double counting = 65285.97041651 -63664.87386101
entropy T*S EENTRO = -0.01539009
eigenvalues EBANDS = -2425.88754764
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.30874686 eV
energy without entropy = -386.29335677 energy(sigma->0) = -386.30361683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10759
total energy-change (2. order) :-0.1661241E+01 (-0.4869262E-01)
number of electron 674.0000010 magnetization 38.0930420
augmentation part 200.7191118 magnetization 25.7922808
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.368162 electrons x Angstroem
Tr[quadrupol] -14397.120444
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003965 eV
added-field ion interaction 22.879297 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73131E+00 rms(broyden)= 0.73130E+00
rms(prec ) = 0.82870E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7237
2.7854 2.0479 0.8845 0.8845 0.7642 0.7642 0.7149 0.7149 0.3621 0.3621
0.3282 0.1371 0.1783 0.2332 0.2036 0.2144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.52763497
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403524.62857698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.64649441
PAW double counting = 65225.92734623 -63604.71486209
entropy T*S EENTRO = -0.01645699
eigenvalues EBANDS = -2449.79090302
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.96998781 eV
energy without entropy = -387.95353083 energy(sigma->0) = -387.96450215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11407
total energy-change (2. order) :-0.2104451E+01 (-0.6578809E-01)
number of electron 674.0000010 magnetization 33.9873369
augmentation part 200.6899647 magnetization 22.5010840
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.349828 electrons x Angstroem
Tr[quadrupol] -14397.044755
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003580 eV
added-field ion interaction 20.696192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79788E+00 rms(broyden)= 0.79787E+00
rms(prec ) = 0.94609E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7824
3.4051 2.1330 1.2503 1.2503 0.6924 0.6924 0.7333 0.7333 0.3640 0.3640
0.4189 0.3082 0.1371 0.2366 0.1776 0.2045 0.1997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.34491578
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403522.96638233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.44185115
PAW double counting = 65167.02201559 -63545.45274688
entropy T*S EENTRO = -0.01451284
eigenvalues EBANDS = -2450.52891461
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.07443846 eV
energy without entropy = -390.05992562 energy(sigma->0) = -390.06960085
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12321
total energy-change (2. order) :-0.3198968E+01 (-0.1406330E+00)
number of electron 674.0000010 magnetization 28.3166833
augmentation part 200.5247653 magnetization 18.2758023
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.232824 electrons x Angstroem
Tr[quadrupol] -14398.304248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001586 eV
added-field ion interaction 13.774129 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79087E+00 rms(broyden)= 0.79086E+00
rms(prec ) = 0.96504E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8943
5.1267 2.2413 1.4191 1.4191 0.7220 0.7220 0.7335 0.7335 0.6449 0.3631
0.3631 0.3562 0.1371 0.3009 0.2333 0.1779 0.2061 0.1979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.42484684
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403551.18132678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.32466816
PAW double counting = 65087.47150285 -63465.37661156
entropy T*S EENTRO = -0.02198291
eigenvalues EBANDS = -2416.99383864
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.27340638 eV
energy without entropy = -393.25142347 energy(sigma->0) = -393.26607875
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13178
total energy-change (2. order) :-0.3905880E+01 (-0.2138353E+00)
number of electron 674.0000010 magnetization 25.1318323
augmentation part 200.2653433 magnetization 17.5516724
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.036769 electrons x Angstroem
Tr[quadrupol] -14401.752361
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction -1.955856 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67381E+00 rms(broyden)= 0.67379E+00
rms(prec ) = 0.77282E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9175
6.0705 2.2822 1.4650 1.4650 0.7265 0.7265 0.7625 0.7625 0.6121 0.3628
0.3628 0.3500 0.3135 0.1371 0.1777 0.2305 0.2234 0.2048 0.1972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.69640830
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403618.60760125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.31763149
PAW double counting = 64958.60546694 -63335.87600297
entropy T*S EENTRO = -0.02267685
eigenvalues EBANDS = -2335.37184752
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.17928619 eV
energy without entropy = -397.15660934 energy(sigma->0) = -397.17172724
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11766
total energy-change (2. order) :-0.2039558E+01 (-0.5815496E-01)
number of electron 674.0000010 magnetization 23.7510105
augmentation part 200.1743887 magnetization 17.4148996
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.220754 electrons x Angstroem
Tr[quadrupol] -14403.922992
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001426 eV
added-field ion interaction -11.084070 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53847E+00 rms(broyden)= 0.53846E+00
rms(prec ) = 0.58761E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9003
6.3854 2.2990 1.4837 1.4837 0.7272 0.7272 0.7814 0.7814 0.5510 0.3624
0.3624 0.1371 0.2961 0.2961 0.2623 0.2623 0.2252 0.1780 0.2072 0.1970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.56680771
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403658.64044305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.57735426
PAW double counting = 64888.71940533 -63265.66744897
entropy T*S EENTRO = -0.02800206
eigenvalues EBANDS = -2286.82585319
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.21884430 eV
energy without entropy = -399.19084224 energy(sigma->0) = -399.20951028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10749
total energy-change (2. order) :-0.9743121E+00 (-0.1176813E-01)
number of electron 674.0000010 magnetization 22.8518353
augmentation part 200.1463923 magnetization 17.1107787
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.313971 electrons x Angstroem
Tr[quadrupol] -14404.904769
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002884 eV
added-field ion interaction -14.827740 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51753E+00 rms(broyden)= 0.51752E+00
rms(prec ) = 0.55563E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8690
6.4416 2.3025 1.4876 1.4876 0.7272 0.7272 0.7854 0.7854 0.5503 0.3625
0.3625 0.3114 0.3114 0.2557 0.2557 0.1371 0.2316 0.2064 0.1781 0.1975
0.1436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.82167940
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403675.02606989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.74842377
PAW double counting = 64861.18787794 -63238.00694612
entropy T*S EENTRO = -0.02899206
eigenvalues EBANDS = -2266.96846511
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.19315640 eV
energy without entropy = -400.16416434 energy(sigma->0) = -400.18349238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10538
total energy-change (2. order) :-0.4452204E+00 (-0.4456409E-02)
number of electron 674.0000010 magnetization 20.7275668
augmentation part 200.1365986 magnetization 15.4047137
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.369646 electrons x Angstroem
Tr[quadrupol] -14405.553231
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003997 eV
added-field ion interaction -15.251319 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51578E+00 rms(broyden)= 0.51578E+00
rms(prec ) = 0.54887E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8306
6.4477 2.3027 1.4880 1.4880 0.7272 0.7272 0.7855 0.7855 0.5513 0.3625
0.3625 0.3121 0.3121 0.2433 0.2433 0.1371 0.2315 0.1781 0.1975 0.2065
0.1310 0.0529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.39698724
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403683.78953550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.36781339
PAW double counting = 64843.51517199 -63220.27824244
entropy T*S EENTRO = -0.02962153
eigenvalues EBANDS = -2257.90028558
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.63837677 eV
energy without entropy = -400.60875524 energy(sigma->0) = -400.62850292
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11657
total energy-change (2. order) :-0.6160618E+00 (-0.1102527E-01)
number of electron 674.0000010 magnetization 20.9821435
augmentation part 200.1164750 magnetization 16.7155713
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.486213 electrons x Angstroem
Tr[quadrupol] -14407.258603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006916 eV
added-field ion interaction -11.356725 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53225E+00 rms(broyden)= 0.53224E+00
rms(prec ) = 0.55912E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8701
6.2948 2.2977 1.4705 1.4705 1.0467 0.7302 0.7302 0.7926 0.7926 0.5750
0.5317 0.5317 0.3632 0.3632 0.3462 0.3083 0.1371 0.2363 0.2389 0.2058
0.1976 0.1778 0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.28866250
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403700.01952337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.83759463
PAW double counting = 64803.33146868 -63180.00695897
entropy T*S EENTRO = -0.02735535
eigenvalues EBANDS = -2245.73766235
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.25443855 eV
energy without entropy = -401.22708320 energy(sigma->0) = -401.24532010
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10406
total energy-change (2. order) : 0.3704506E-01 (-0.5173943E-03)
number of electron 674.0000010 magnetization 21.4791667
augmentation part 200.1196410 magnetization 17.0798700
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.467577 electrons x Angstroem
Tr[quadrupol] -14407.018751
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006396 eV
added-field ion interaction -13.711595 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52741E+00 rms(broyden)= 0.52741E+00
rms(prec ) = 0.55232E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8463
6.2738 2.3028 1.2134 1.4692 1.4692 0.7306 0.7306 0.7933 0.7933 0.5475
0.5475 0.5808 0.3632 0.3632 0.3449 0.3096 0.1371 0.2366 0.2366 0.2057
0.1977 0.1776 0.1745 0.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.93431250
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403698.45521421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.86676088
PAW double counting = 64806.45731071 -63183.14690560
entropy T*S EENTRO = -0.02822810
eigenvalues EBANDS = -2244.92476532
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.21739350 eV
energy without entropy = -401.18916539 energy(sigma->0) = -401.20798413
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10262
total energy-change (2. order) : 0.4725389E-01 (-0.3247672E-03)
number of electron 674.0000010 magnetization 22.6413228
augmentation part 200.1271886 magnetization 17.9767844
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.452215 electrons x Angstroem
Tr[quadrupol] -14406.729492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005983 eV
added-field ion interaction -14.610325 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52425E+00 rms(broyden)= 0.52425E+00
rms(prec ) = 0.54867E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8857
6.2380 2.3434 2.1801 1.4738 1.4738 0.7895 0.7895 0.7185 0.7185 0.7245
0.7245 0.5782 0.3632 0.3632 0.3733 0.3733 0.1371 0.2874 0.2874 0.2319
0.2201 0.2057 0.1976 0.1778 0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.03599595
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403695.95831098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.90257311
PAW double counting = 64803.15258717 -63179.83069039
entropy T*S EENTRO = -0.02925305
eigenvalues EBANDS = -2246.52237708
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.17013961 eV
energy without entropy = -401.14088656 energy(sigma->0) = -401.16038859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12048
total energy-change (2. order) : 0.6997955E-01 (-0.1400843E-02)
number of electron 674.0000010 magnetization 28.6779325
augmentation part 200.1391457 magnetization 23.3797458
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.437910 electrons x Angstroem
Tr[quadrupol] -14406.357783
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005610 eV
added-field ion interaction -14.148156 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52842E+00 rms(broyden)= 0.52841E+00
rms(prec ) = 0.55662E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0538
6.4526 6.0747 2.5198 1.4728 1.4728 1.0082 1.0082 0.7263 0.7263 0.7540
0.7540 0.5787 0.5787 0.3633 0.3633 0.3929 0.3065 0.3065 0.1371 0.2450
0.2338 0.2058 0.1976 0.1778 0.1729 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.49853714
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403691.31378657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.98709394
PAW double counting = 64782.11117477 -63158.70739274
entropy T*S EENTRO = -0.03057515
eigenvalues EBANDS = -2251.72454712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.10016006 eV
energy without entropy = -401.06958492 energy(sigma->0) = -401.08996835
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16449
total energy-change (2. order) : 0.7771983E+00 (-0.2043384E-01)
number of electron 674.0000010 magnetization 31.7113940
augmentation part 200.1704442 magnetization 23.3589072
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.313672 electrons x Angstroem
Tr[quadrupol] -14404.101081
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002878 eV
added-field ion interaction -10.134238 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54084E+00 rms(broyden)= 0.54083E+00
rms(prec ) = 0.58562E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0980
8.3566 6.0010 2.4998 1.4626 1.4626 1.0321 1.0321 0.7268 0.7268 0.7465
0.7465 0.5866 0.5303 0.5303 0.3633 0.3633 0.3533 0.3103 0.1371 0.2729
0.2501 0.2333 0.2059 0.1976 0.1778 0.1712 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.51518695
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403663.44115947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.04550506
PAW double counting = 64754.25082225 -63130.68555746
entropy T*S EENTRO = -0.01095572
eigenvalues EBANDS = -2284.07613902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.32296176 eV
energy without entropy = -400.31200603 energy(sigma->0) = -400.31930985
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14768
total energy-change (2. order) : 0.3242608E+00 (-0.5663283E-02)
number of electron 674.0000010 magnetization 24.9576534
augmentation part 200.1632521 magnetization 15.6767097
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.247446 electrons x Angstroem
Tr[quadrupol] -14403.107846
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001791 eV
added-field ion interaction -7.994585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60570E+00 rms(broyden)= 0.60569E+00
rms(prec ) = 0.64238E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9991
6.5995 5.2048 2.4891 1.4820 1.4820 0.8378 1.0350 1.0350 0.7268 0.7268
0.7246 0.7246 0.5996 0.5996 0.4997 0.3633 0.3633 0.3577 0.1371 0.3063
0.2775 0.2474 0.2335 0.2058 0.1976 0.1778 0.1714 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.65592757
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403652.26484994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.60676733
PAW double counting = 64791.62334436 -63168.15996123
entropy T*S EENTRO = -0.01317435
eigenvalues EBANDS = -2297.52609036
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.99870096 eV
energy without entropy = -399.98552661 energy(sigma->0) = -399.99430951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15997
total energy-change (2. order) :-0.1193435E+01 (-0.1989939E-01)
number of electron 674.0000010 magnetization 14.5090918
augmentation part 200.1471719 magnetization 7.7023344
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.407186 electrons x Angstroem
Tr[quadrupol] -14405.688082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004851 eV
added-field ion interaction -13.155505 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55194E+00 rms(broyden)= 0.55194E+00
rms(prec ) = 0.57609E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0773
8.5329 3.3508 3.3508 2.4114 1.5424 1.5424 1.0726 1.0726 0.7276 0.7276
0.7144 0.7144 0.6818 0.6818 0.6105 0.3633 0.3633 0.3672 0.1371 0.3195
0.3015 0.2594 0.2335 0.2424 0.2058 0.1976 0.1778 0.1714 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.49194858
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403681.72963299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.06889987
PAW double counting = 64692.27064521 -63068.52589795
entropy T*S EENTRO = -0.02485833
eigenvalues EBANDS = -2262.82257575
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.19213570 eV
energy without entropy = -401.16727737 energy(sigma->0) = -401.18384959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17395
total energy-change (2. order) :-0.1129970E+01 (-0.3974528E-01)
number of electron 674.0000010 magnetization 3.2876598
augmentation part 200.0744214 magnetization 1.1992263
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.671449 electrons x Angstroem
Tr[quadrupol] -14409.989872
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013190 eV
added-field ion interaction -13.680026 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62251E+00 rms(broyden)= 0.62248E+00
rms(prec ) = 0.63507E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1471
10.6365 3.7164 3.7164 2.4168 1.5656 1.5656 1.0907 1.0907 0.7280 0.7280
0.7295 0.7295 0.6854 0.6854 0.6090 0.3633 0.3633 0.3659 0.3275 0.3021
0.1371 0.2657 0.2335 0.2407 0.2059 0.1778 0.1976 0.1984 0.1715 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.95908843
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403727.47261101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.87793229
PAW double counting = 64621.04866246 -62997.30942278
entropy T*S EENTRO = 0.00034502
eigenvalues EBANDS = -2216.50543617
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.32210610 eV
energy without entropy = -402.32245111 energy(sigma->0) = -402.32222110
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17114
total energy-change (2. order) :-0.1190722E+01 (-0.4129288E-01)
number of electron 674.0000010 magnetization 0.5580857
augmentation part 200.0928079 magnetization 0.1708542
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.842543 electrons x Angstroem
Tr[quadrupol] -14412.088471
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020768 eV
added-field ion interaction -49.845692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49965E+00 rms(broyden)= 0.49964E+00
rms(prec ) = 0.55066E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1362
11.4794 3.6013 3.6013 2.3829 1.5950 1.5950 1.0642 1.0642 0.7284 0.7284
0.7354 0.7354 0.6535 0.6535 0.6125 0.3633 0.3633 0.3589 0.3232 0.1371
0.2963 0.2459 0.2459 0.2627 0.2336 0.2402 0.2059 0.1976 0.1778 0.1714
0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.78584435
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403765.29185321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.79163415
PAW double counting = 64557.47121994 -62933.82598104
entropy T*S EENTRO = 0.00052034
eigenvalues EBANDS = -2142.52354785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.51282766 eV
energy without entropy = -403.51334800 energy(sigma->0) = -403.51300111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14681
total energy-change (2. order) :-0.9049210E-01 (-0.5211963E-02)
number of electron 674.0000010 magnetization 2.0072532
augmentation part 200.1066101 magnetization 2.3349486
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.963612 electrons x Angstroem
Tr[quadrupol] -14414.314792
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027165 eV
added-field ion interaction -34.007783 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52405E+00 rms(broyden)= 0.52405E+00
rms(prec ) = 0.58633E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1129
11.5733 3.4406 3.4406 2.2872 1.6549 1.6549 1.0250 1.0250 0.7309 0.7309
0.7241 0.7241 0.6145 0.6100 0.6100 0.5413 0.5413 0.3633 0.3633 0.3654
0.1371 0.3157 0.3028 0.2634 0.2448 0.2335 0.2058 0.1976 0.1778 0.1691
0.1717 0.1746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.61735529
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403776.81887387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.76973647
PAW double counting = 64578.81450585 -62955.40455276
entropy T*S EENTRO = 0.00146167
eigenvalues EBANDS = -2146.66228807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.60331975 eV
energy without entropy = -403.60478142 energy(sigma->0) = -403.60380698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13612
total energy-change (2. order) :-0.3082232E-01 (-0.2943761E-02)
number of electron 674.0000010 magnetization 1.7259857
augmentation part 200.1122027 magnetization 1.8529856
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.974720 electrons x Angstroem
Tr[quadrupol] -14414.727948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027795 eV
added-field ion interaction -22.767034 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48733E+00 rms(broyden)= 0.48733E+00
rms(prec ) = 0.57812E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1808
13.7232 3.3401 3.3401 1.9660 1.9242 1.9242 0.9930 0.9930 1.0188 1.0188
0.7264 0.7264 0.6824 0.6824 0.6796 0.6796 0.5824 0.3633 0.3633 0.3689
0.3311 0.3070 0.1371 0.2826 0.2500 0.2335 0.2419 0.2058 0.1976 0.1778
0.1714 0.1689 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.85747463
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403774.51268570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.77305850
PAW double counting = 64645.61644707 -63022.58706864
entropy T*S EENTRO = -0.00004993
eigenvalues EBANDS = -2159.86065368
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.63414208 eV
energy without entropy = -403.63409215 energy(sigma->0) = -403.63412543
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15296
total energy-change (2. order) :-0.2565211E+00 (-0.7500929E-02)
number of electron 674.0000010 magnetization 0.0752510
augmentation part 200.1512990 magnetization 0.2940017
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.948760 electrons x Angstroem
Tr[quadrupol] -14413.479578
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026334 eV
added-field ion interaction -53.298851 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46465E+00 rms(broyden)= 0.46465E+00
rms(prec ) = 0.58772E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2608
16.8291 3.2439 3.2439 2.1391 2.1391 1.7951 1.0947 1.0947 0.9899 0.9899
0.7275 0.7275 0.7490 0.7490 0.6882 0.6882 0.5850 0.3633 0.3633 0.4198
0.3843 0.1371 0.3189 0.3151 0.2785 0.2336 0.2486 0.2446 0.2058 0.1976
0.1778 0.1714 0.1688 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.32711841
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403766.03808058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.39765464
PAW double counting = 64752.50541840 -63130.44990396
entropy T*S EENTRO = 0.00324905
eigenvalues EBANDS = -2136.71545476
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.89066313 eV
energy without entropy = -403.89391218 energy(sigma->0) = -403.89174615
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14442
total energy-change (2. order) :-0.5781047E-01 (-0.4467974E-02)
number of electron 674.0000010 magnetization 1.4441276
augmentation part 200.1861855 magnetization 1.9064706
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.988518 electrons x Angstroem
Tr[quadrupol] -14412.984091
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028587 eV
added-field ion interaction -64.380449 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35117E+00 rms(broyden)= 0.35117E+00
rms(prec ) = 0.42093E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3268
19.3695 3.3243 3.3243 2.2857 2.2857 1.5861 1.2813 1.2813 0.9488 0.9488
0.7282 0.7282 0.7699 0.7699 0.7112 0.7112 0.5943 0.5368 0.3633 0.3633
0.3816 0.3444 0.1371 0.3109 0.2905 0.2671 0.2445 0.2336 0.2310 0.2058
0.1976 0.1778 0.1714 0.1688 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1289.24326777
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403753.33379499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.06121553
PAW double counting = 64747.47764975 -63125.79770199
entropy T*S EENTRO = 0.00541511
eigenvalues EBANDS = -2137.68386046
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.94847361 eV
energy without entropy = -403.95388871 energy(sigma->0) = -403.95027864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14303
total energy-change (2. order) :-0.6844229E+00 (-0.4081646E-02)
number of electron 674.0000010 magnetization 1.8025970
augmentation part 200.2172796 magnetization 1.9064527
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.933379 electrons x Angstroem
Tr[quadrupol] -14411.390453
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025487 eV
added-field ion interaction -69.143868 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25693E+00 rms(broyden)= 0.25693E+00
rms(prec ) = 0.29758E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3090
19.8021 3.3199 3.3199 2.2799 2.2799 1.5921 1.3111 1.3111 0.9391 0.9391
0.7284 0.7284 0.7892 0.7892 0.6854 0.6854 0.5816 0.5254 0.3633 0.3633
0.3931 0.3375 0.3375 0.1371 0.2948 0.2767 0.2504 0.2334 0.2406 0.2058
0.1976 0.1778 0.2030 0.1714 0.1688 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1284.48294826
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403723.79789236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.12877678
PAW double counting = 64747.54008621 -63126.11089939
entropy T*S EENTRO = 0.00001748
eigenvalues EBANDS = -2161.95526915
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.63289651 eV
energy without entropy = -404.63291399 energy(sigma->0) = -404.63290234
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11157
total energy-change (2. order) :-0.1447589E+00 (-0.6717147E-03)
number of electron 674.0000010 magnetization 1.5132695
augmentation part 200.2258285 magnetization 1.5342985
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.897093 electrons x Angstroem
Tr[quadrupol] -14410.890366
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023544 eV
added-field ion interaction -69.132461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22881E+00 rms(broyden)= 0.22881E+00
rms(prec ) = 0.27063E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3117
20.6117 3.2272 3.2272 2.1889 2.1889 1.7435 1.3607 1.3607 0.9345 0.9345
0.7277 0.7277 0.7808 0.7808 0.7795 0.7795 0.5838 0.5838 0.5600 0.3633
0.3633 0.3707 0.3707 0.3000 0.3000 0.1371 0.2688 0.2449 0.2336 0.2372
0.2058 0.1976 0.1778 0.1714 0.1689 0.1751 0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1284.49629919
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403713.03610556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.91834289
PAW double counting = 64750.88960402 -63129.52321057
entropy T*S EENTRO = -0.00119059
eigenvalues EBANDS = -2172.60073046
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.77765542 eV
energy without entropy = -404.77646482 energy(sigma->0) = -404.77725855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11259
total energy-change (2. order) :-0.1533081E+00 (-0.7345645E-03)
number of electron 674.0000010 magnetization 1.0313144
augmentation part 200.2398890 magnetization 1.1040941
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.835691 electrons x Angstroem
Tr[quadrupol] -14410.293696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020431 eV
added-field ion interaction -64.400665 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21027E+00 rms(broyden)= 0.21027E+00
rms(prec ) = 0.25700E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3279
21.5753 3.0701 3.0701 2.0572 2.0572 2.0245 1.5621 1.5621 0.9684 0.9684
0.9155 0.9155 0.7271 0.7271 0.7664 0.7664 0.6402 0.6402 0.5318 0.5001
0.3633 0.3633 0.3774 0.3360 0.1371 0.3104 0.2922 0.2664 0.2442 0.2336
0.2370 0.2058 0.1976 0.1778 0.1714 0.1689 0.1639 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1289.23120782
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403694.10331165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.67545077
PAW double counting = 64753.13731928 -63131.83156680
entropy T*S EENTRO = -0.00118571
eigenvalues EBANDS = -2196.11821293
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.93096356 eV
energy without entropy = -404.92977785 energy(sigma->0) = -404.93056832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11822
total energy-change (2. order) :-0.1179807E+00 (-0.1075420E-02)
number of electron 674.0000010 magnetization 1.2836365
augmentation part 200.2617693 magnetization 1.4288370
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.760311 electrons x Angstroem
Tr[quadrupol] -14409.388415
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016912 eV
added-field ion interaction -58.591663 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17653E+00 rms(broyden)= 0.17653E+00
rms(prec ) = 0.21779E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3202
21.7349 3.0052 3.0052 2.1030 2.1030 1.9807 1.7353 1.7353 0.9930 0.9930
0.9345 0.9345 0.7275 0.7275 0.7753 0.7753 0.7062 0.7062 0.5613 0.5613
0.3633 0.3633 0.3771 0.3422 0.1371 0.3123 0.2863 0.2863 0.2559 0.2456
0.2337 0.2351 0.2058 0.1976 0.1778 0.1714 0.1688 0.1637 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.04372901
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403666.71701637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.42419522
PAW double counting = 64759.50232407 -63138.29741523
entropy T*S EENTRO = -0.00116159
eigenvalues EBANDS = -2229.08293501
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.04894423 eV
energy without entropy = -405.04778264 energy(sigma->0) = -405.04855703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11363
total energy-change (2. order) :-0.9435175E-01 (-0.7128889E-03)
number of electron 674.0000010 magnetization 1.4536190
augmentation part 200.2820359 magnetization 1.5122344
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.686784 electrons x Angstroem
Tr[quadrupol] -14408.388425
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013799 eV
added-field ion interaction -50.876373 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13928E+00 rms(broyden)= 0.13928E+00
rms(prec ) = 0.16793E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3147
21.8824 2.9422 2.9422 2.2848 2.2848 1.8540 1.8540 1.7599 1.0174 1.0174
1.0037 1.0037 0.7278 0.7278 0.7739 0.7739 0.7269 0.7269 0.5681 0.5681
0.3633 0.3633 0.4100 0.4100 0.3696 0.1371 0.3037 0.3037 0.2692 0.2527
0.2438 0.2335 0.2360 0.2058 0.1976 0.1778 0.1714 0.1688 0.1637 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.76213170
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403636.96468103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.20044841
PAW double counting = 64776.69548440 -63155.62213059
entropy T*S EENTRO = -0.00207553
eigenvalues EBANDS = -2266.29180900
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.14329598 eV
energy without entropy = -405.14122045 energy(sigma->0) = -405.14260414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11240
total energy-change (2. order) :-0.1032640E+00 (-0.5792479E-03)
number of electron 674.0000010 magnetization 1.5071270
augmentation part 200.3020105 magnetization 1.5010311
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.611315 electrons x Angstroem
Tr[quadrupol] -14407.412176
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010933 eV
added-field ion interaction -43.461753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12035E+00 rms(broyden)= 0.12035E+00
rms(prec ) = 0.14466E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3234
21.9405 2.8734 2.8734 2.5644 2.5644 2.1072 2.1072 1.5881 1.1500 1.1500
0.9889 0.9889 0.7278 0.7278 0.7939 0.7939 0.7446 0.7446 0.6244 0.6244
0.5323 0.3633 0.3633 0.3982 0.3709 0.3336 0.1371 0.3089 0.2951 0.2690
0.2475 0.2416 0.2336 0.2365 0.2058 0.1976 0.1778 0.1714 0.1688 0.1637
0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.17961789
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403607.92204148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.98681340
PAW double counting = 64789.32467635 -63168.33933923
entropy T*S EENTRO = -0.00228910
eigenvalues EBANDS = -2302.55333350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.24656002 eV
energy without entropy = -405.24427092 energy(sigma->0) = -405.24579698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13223
total energy-change (2. order) :-0.1396709E+00 (-0.1971525E-02)
number of electron 674.0000010 magnetization 2.0880102
augmentation part 200.3410114 magnetization 1.9983501
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.441113 electrons x Angstroem
Tr[quadrupol] -14405.166063
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005692 eV
added-field ion interaction -28.728912 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81663E-01 rms(broyden)= 0.81657E-01
rms(prec ) = 0.98070E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3263
21.4054 2.8409 2.8409 2.9682 2.9682 2.3096 2.3096 1.5293 1.2424 1.2424
0.9795 0.9795 0.7276 0.7276 0.8241 0.8241 0.7533 0.7533 0.6731 0.6731
0.5613 0.5613 0.3633 0.3633 0.3836 0.3607 0.1371 0.3208 0.3061 0.2974
0.2688 0.2469 0.2336 0.2405 0.2366 0.2058 0.1976 0.1778 0.1714 0.1688
0.1637 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.91769925
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403545.45930542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.64545483
PAW double counting = 64805.12077402 -63184.23048869
entropy T*S EENTRO = -0.00233890
eigenvalues EBANDS = -2379.45736164
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.38623089 eV
energy without entropy = -405.38389199 energy(sigma->0) = -405.38545126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13166
total energy-change (2. order) :-0.1049757E+00 (-0.1784855E-02)
number of electron 674.0000010 magnetization 2.3489949
augmentation part 200.3659039 magnetization 2.0715567
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.291616 electrons x Angstroem
Tr[quadrupol] -14402.827335
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002488 eV
added-field ion interaction -17.252273 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77708E-01 rms(broyden)= 0.77700E-01
rms(prec ) = 0.78880E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3320
20.9511 3.7219 3.7219 2.8306 2.8306 2.2313 2.2313 1.4651 1.3335 1.3335
0.9779 0.9779 0.7277 0.7277 0.8211 0.8211 0.7579 0.7579 0.7648 0.7648
0.5854 0.5854 0.3633 0.3633 0.3943 0.3690 0.3431 0.1371 0.3103 0.2981
0.2981 0.2679 0.2470 0.2336 0.2392 0.2376 0.2058 0.1976 0.1778 0.1714
0.1688 0.1637 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.39754298
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403489.02689937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.39525729
PAW double counting = 64817.65510466 -63196.80534404
entropy T*S EENTRO = -0.00093840
eigenvalues EBANDS = -2447.18526538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.49120660 eV
energy without entropy = -405.49026820 energy(sigma->0) = -405.49089380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12905
total energy-change (2. order) :-0.8919348E-01 (-0.1699422E-02)
number of electron 674.0000010 magnetization 1.6082692
augmentation part 200.3866802 magnetization 1.2165573
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.163959 electrons x Angstroem
Tr[quadrupol] -14400.602784
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000786 eV
added-field ion interaction -7.743227 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11765E+00 rms(broyden)= 0.11765E+00
rms(prec ) = 0.13682E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3594
21.1614 6.0075 2.8495 2.8495 2.7006 2.7006 2.0192 1.4330 1.4330 1.3774
0.9780 0.9780 0.7277 0.7277 0.8261 0.8261 0.8403 0.8403 0.7465 0.7465
0.6519 0.5919 0.5026 0.3633 0.3633 0.3824 0.3623 0.3339 0.1371 0.3023
0.3023 0.2716 0.2716 0.2058 0.2465 0.2401 0.2336 0.2368 0.1976 0.1778
0.1714 0.1688 0.1637 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.90829016
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403437.33786034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.19991072
PAW double counting = 64825.55684955 -63204.72599489
entropy T*S EENTRO = 0.00088591
eigenvalues EBANDS = -2508.26181685
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.58040008 eV
energy without entropy = -405.58128599 energy(sigma->0) = -405.58069538
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11318
total energy-change (2. order) :-0.5904244E-01 (-0.5353182E-03)
number of electron 674.0000010 magnetization -0.1177398
augmentation part 200.3949584 magnetization -0.3914405
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.129543 electrons x Angstroem
Tr[quadrupol] -14399.839933
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000491 eV
added-field ion interaction -5.731349 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10286E+00 rms(broyden)= 0.10285E+00
rms(prec ) = 0.12895E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3776
22.3256 5.2930 2.6140 2.6140 2.7428 2.0727 1.5665 1.5665 1.0562 1.0562
0.8190 0.8190 0.8202 0.8202 0.8606 0.8606 0.5058 0.5058 0.5765 0.5765
0.3989 0.3989 0.1161 0.3619 0.3203 0.3057 0.3057 0.2958 0.1976 0.1641
0.1772 0.1667 0.1695 0.1715 0.2705 0.2552 0.2333 0.2458 0.2385 0.2385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.92046390
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403419.70954948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.09995354
PAW double counting = 64824.32598018 -63203.50846928
entropy T*S EENTRO = -0.00075902
eigenvalues EBANDS = -2527.84639802
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.63944252 eV
energy without entropy = -405.63868350 energy(sigma->0) = -405.63918951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12678
total energy-change (2. order) :-0.3565234E-01 (-0.1678075E-02)
number of electron 674.0000010 magnetization 0.3290181
augmentation part 200.3760871 magnetization 0.4318736
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.255585 electrons x Angstroem
Tr[quadrupol] -14401.601318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001911 eV
added-field ion interaction -10.545240 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46986E-01 rms(broyden)= 0.46978E-01
rms(prec ) = 0.53131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3657
21.7067 6.0440 2.5742 2.5742 2.7691 2.3154 1.5960 1.5960 1.0601 1.0601
0.9172 0.9172 0.8173 0.8173 0.7324 0.7324 0.6529 0.6529 0.5035 0.5035
0.4791 0.4045 0.1140 0.3572 0.3572 0.3072 0.3072 0.3023 0.3023 0.1975
0.1640 0.1773 0.1667 0.1696 0.1715 0.2679 0.2338 0.2370 0.2403 0.2475
0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.10515251
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403456.18640629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.13328509
PAW double counting = 64813.89402569 -63193.05353552
entropy T*S EENTRO = -0.00179107
eigenvalues EBANDS = -2486.64516091
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.67509486 eV
energy without entropy = -405.67330378 energy(sigma->0) = -405.67449783
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10985
total energy-change (2. order) :-0.9008924E-01 (-0.3589912E-03)
number of electron 674.0000010 magnetization 0.2143027
augmentation part 200.3690118 magnetization 0.2129561
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.234621 electrons x Angstroem
Tr[quadrupol] -14401.221015
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001610 eV
added-field ion interaction -8.980283 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25521E-01 rms(broyden)= 0.25520E-01
rms(prec ) = 0.27737E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3848
21.8569 6.6539 2.5976 2.5976 3.0932 2.2968 1.7174 1.7174 1.0554 1.0554
0.9598 0.9598 0.8110 0.8110 0.7945 0.7945 0.7154 0.7154 0.4866 0.4866
0.5613 0.4654 0.1140 0.4019 0.3656 0.1640 0.1772 0.1667 0.1696 0.1715
0.1975 0.3415 0.3057 0.3057 0.3106 0.2951 0.2687 0.2332 0.2384 0.2384
0.2474 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.67041053
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403450.65448988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.05676822
PAW double counting = 64824.58014204 -63203.75228876
entropy T*S EENTRO = -0.00221755
eigenvalues EBANDS = -2493.74284436
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.76518410 eV
energy without entropy = -405.76296655 energy(sigma->0) = -405.76444491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11327
total energy-change (2. order) :-0.8756627E-01 (-0.3748825E-03)
number of electron 674.0000010 magnetization -0.2207511
augmentation part 200.3632430 magnetization -0.2060653
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.229450 electrons x Angstroem
Tr[quadrupol] -14401.001575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001540 eV
added-field ion interaction -8.782335 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20512E-01 rms(broyden)= 0.20511E-01
rms(prec ) = 0.21681E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3920
22.2410 7.3188 3.1252 2.6034 2.6034 2.0060 1.6545 1.6545 1.4980 1.0472
1.0472 0.8958 0.8958 0.8042 0.8042 0.7255 0.7255 0.7724 0.4915 0.4915
0.5488 0.5488 0.4000 0.4000 0.1132 0.3682 0.3390 0.3091 0.3091 0.2986
0.2986 0.1640 0.1772 0.1667 0.1695 0.1715 0.1975 0.2688 0.2336 0.2475
0.2384 0.2384 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.86842825
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403447.74497743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.98688590
PAW double counting = 64829.88806246 -63209.05916366
entropy T*S EENTRO = -0.00232878
eigenvalues EBANDS = -2496.86899276
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.85275037 eV
energy without entropy = -405.85042159 energy(sigma->0) = -405.85197411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10962
total energy-change (2. order) :-0.3340744E-01 (-0.1712937E-03)
number of electron 674.0000010 magnetization -0.2251577
augmentation part 200.3644960 magnetization -0.1297641
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.235215 electrons x Angstroem
Tr[quadrupol] -14400.935694
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001619 eV
added-field ion interaction -9.002996 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27078E-01 rms(broyden)= 0.27078E-01
rms(prec ) = 0.28301E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4198
22.1408 8.8364 2.5832 2.5832 2.9037 2.2646 2.2646 1.5216 1.5216 1.0553
1.0553 0.9525 0.9525 0.8070 0.8070 0.7893 0.7893 0.6771 0.6771 0.5991
0.4687 0.4687 0.4840 0.1171 0.4027 0.3700 0.3576 0.1772 0.1640 0.1667
0.1715 0.1696 0.1975 0.3072 0.3072 0.3151 0.2985 0.2772 0.2690 0.2336
0.2467 0.2427 0.2384 0.2384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.64768902
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403445.57110933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.95024124
PAW double counting = 64826.32794474 -63205.48881350
entropy T*S EENTRO = -0.00204006
eigenvalues EBANDS = -2498.82940557
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.88615780 eV
energy without entropy = -405.88411774 energy(sigma->0) = -405.88547778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11481
total energy-change (2. order) :-0.3822843E-01 (-0.1928215E-03)
number of electron 674.0000010 magnetization -0.0892242
augmentation part 200.3644615 magnetization -0.0089540
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.241934 electrons x Angstroem
Tr[quadrupol] -14400.758282
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001712 eV
added-field ion interaction -9.982000 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22845E-01 rms(broyden)= 0.22845E-01
rms(prec ) = 0.23369E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3376
18.8869 7.9729 2.2495 2.2495 2.3657 2.3657 1.7809 1.4987 1.0569 1.0569
0.9453 0.9453 0.7733 0.7733 0.7636 0.6061 0.6061 0.5867 0.4005 0.4005
0.4582 0.3849 0.3567 0.2660 0.2660 0.1638 0.1668 0.1668 0.1722 0.1863
0.1990 0.3233 0.3042 0.2981 0.2713 0.2697 0.2337 0.2437 0.2437 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.66859135
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403442.96076971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.90948554
PAW double counting = 64821.24658483 -63200.37966423
entropy T*S EENTRO = -0.00216879
eigenvalues EBANDS = -2500.48578088
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.92438624 eV
energy without entropy = -405.92221745 energy(sigma->0) = -405.92366331
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11077
total energy-change (2. order) :-0.2386712E-01 (-0.8995851E-04)
number of electron 674.0000010 magnetization -0.0058351
augmentation part 200.3636037 magnetization 0.0380412
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.252726 electrons x Angstroem
Tr[quadrupol] -14400.731465
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001869 eV
added-field ion interaction -10.427293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17068E-01 rms(broyden)= 0.17068E-01
rms(prec ) = 0.20270E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3379
18.3504 8.9741 2.2046 2.2046 2.3982 2.3982 2.2765 1.0942 1.0942 1.0711
1.0711 0.9046 0.9046 0.7840 0.7840 0.6478 0.6478 0.5922 0.5018 0.4276
0.4276 0.3866 0.3820 0.1636 0.1664 0.1664 0.1723 0.1839 0.1989 0.2613
0.2613 0.3353 0.3223 0.3021 0.2984 0.2324 0.2425 0.2425 0.2457 0.2668
0.2657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.22314166
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403443.27566113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.89034085
PAW double counting = 64817.78520785 -63196.88228799
entropy T*S EENTRO = -0.00218098
eigenvalues EBANDS = -2499.76614928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.94825336 eV
energy without entropy = -405.94607238 energy(sigma->0) = -405.94752637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11598
total energy-change (2. order) :-0.4007057E-01 (-0.1039853E-03)
number of electron 674.0000010 magnetization -0.0793927
augmentation part 200.3613262 magnetization -0.0614087
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.258318 electrons x Angstroem
Tr[quadrupol] -14400.671286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001952 eV
added-field ion interaction -11.428751 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10432E-01 rms(broyden)= 0.10432E-01
rms(prec ) = 0.12179E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3440
18.3164 9.5123 2.2207 2.2207 2.5776 2.5776 2.2261 1.0448 1.0448 1.1920
1.1920 0.8415 0.8415 0.9153 0.7429 0.7429 0.6206 0.6206 0.6074 0.5028
0.4239 0.4239 0.3850 0.3549 0.1636 0.1665 0.1665 0.1723 0.1843 0.1988
0.2681 0.2681 0.3232 0.3178 0.2964 0.2964 0.2676 0.2317 0.2430 0.2430
0.2469 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.22160026
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403443.89619903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.85919158
PAW double counting = 64817.89109217 -63196.98379187
entropy T*S EENTRO = -0.00227630
eigenvalues EBANDS = -2498.15727641
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.98832393 eV
energy without entropy = -405.98604763 energy(sigma->0) = -405.98756516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10492
total energy-change (2. order) :-0.2985770E-01 (-0.2871550E-04)
number of electron 674.0000010 magnetization -0.1716710
augmentation part 200.3616184 magnetization -0.1426372
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.266950 electrons x Angstroem
Tr[quadrupol] -14400.745214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002085 eV
added-field ion interaction -11.810622 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10170E-01 rms(broyden)= 0.10170E-01
rms(prec ) = 0.10513E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3452
18.3903 9.7061 2.7546 2.7546 2.2067 2.2067 2.1786 1.3096 1.3096 1.0735
1.0735 1.0658 0.8687 0.8687 0.7278 0.7278 0.6454 0.6454 0.5976 0.4244
0.4244 0.4916 0.3826 0.3826 0.3371 0.3371 0.1633 0.1656 0.1665 0.1729
0.1798 0.1988 0.3093 0.3024 0.2899 0.2899 0.2220 0.2683 0.2373 0.2373
0.2560 0.2491 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.83959703
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403445.64678753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.83372896
PAW double counting = 64816.94667860 -63196.04404061
entropy T*S EENTRO = -0.00226943
eigenvalues EBANDS = -2496.02442431
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.01818162 eV
energy without entropy = -406.01591219 energy(sigma->0) = -406.01742515
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10345
total energy-change (2. order) :-0.2592378E-01 (-0.1671918E-04)
number of electron 674.0000010 magnetization -0.0967334
augmentation part 200.3628773 magnetization -0.0497333
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.276246 electrons x Angstroem
Tr[quadrupol] -14400.851217
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002233 eV
added-field ion interaction -12.221910 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12767E-01 rms(broyden)= 0.12767E-01
rms(prec ) = 0.13610E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3513
18.3477 10.0773 3.2505 2.3082 2.3082 2.5389 2.1476 1.2839 1.2839 1.0542
1.0542 1.1616 0.9556 0.9556 0.7677 0.7677 0.6451 0.6451 0.6020 0.5304
0.5304 0.4269 0.4269 0.4162 0.3826 0.3674 0.1345 0.3409 0.1637 0.1706
0.1706 0.1666 0.1995 0.1986 0.3099 0.3002 0.3002 0.2750 0.2683 0.2577
0.2378 0.2378 0.2466 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.42816062
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403447.73885686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.81015203
PAW double counting = 64816.47363940 -63195.58046251
entropy T*S EENTRO = -0.00223035
eigenvalues EBANDS = -2493.51384338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.04410540 eV
energy without entropy = -406.04187505 energy(sigma->0) = -406.04336195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11181
total energy-change (2. order) :-0.1757794E-01 (-0.1891926E-04)
number of electron 674.0000010 magnetization -0.0366450
augmentation part 200.3628469 magnetization -0.0068046
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.283218 electrons x Angstroem
Tr[quadrupol] -14400.822718
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002347 eV
added-field ion interaction -14.220411 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82678E-02 rms(broyden)= 0.82677E-02
rms(prec ) = 0.92824E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2488
14.0448 9.5997 3.4469 2.1271 1.7572 1.7572 1.5197 1.5197 1.1702 0.8559
0.8559 0.8793 0.8793 0.8365 0.6784 0.6784 0.5893 0.5893 0.4459 0.4459
0.4286 0.4286 0.3678 0.1203 0.3531 0.3289 0.1635 0.1700 0.1700 0.1666
0.2064 0.3097 0.2980 0.2736 0.2680 0.2376 0.2376 0.2447 0.2485 0.2529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.42954597
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403449.26958907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.79617689
PAW double counting = 64816.96800368 -63196.07805371
entropy T*S EENTRO = -0.00227098
eigenvalues EBANDS = -2489.98483178
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.06168334 eV
energy without entropy = -406.05941236 energy(sigma->0) = -406.06092635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10030
total energy-change (2. order) :-0.1154109E-01 (-0.1169146E-04)
number of electron 674.0000010 magnetization 0.0266395
augmentation part 200.3631781 magnetization 0.0419295
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.290095 electrons x Angstroem
Tr[quadrupol] -14400.826469
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002462 eV
added-field ion interaction -15.431255 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36407E-02 rms(broyden)= 0.36403E-02
rms(prec ) = 0.39769E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2631
13.9113 10.4348 3.5960 2.1341 1.7346 1.7346 1.5218 1.5218 1.2554 1.2554
0.8384 0.8384 0.8439 0.8439 0.7016 0.7016 0.6124 0.6124 0.5929 0.4451
0.4451 0.4316 0.3880 0.3663 0.1262 0.3433 0.1636 0.1700 0.1700 0.1666
0.2057 0.3148 0.3082 0.2976 0.2716 0.2668 0.2375 0.2375 0.2447 0.2491
0.2506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.21858659
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403450.42793637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.78580322
PAW double counting = 64816.71078887 -63195.82307636
entropy T*S EENTRO = -0.00227341
eigenvalues EBANDS = -2487.61445264
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.07322443 eV
energy without entropy = -406.07095102 energy(sigma->0) = -406.07246663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8874
total energy-change (2. order) :-0.4663997E-02 (-0.7596623E-05)
number of electron 674.0000010 magnetization 0.0020894
augmentation part 200.3622461 magnetization 0.0025802
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.292670 electrons x Angstroem
Tr[quadrupol] -14400.793234
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002506 eV
added-field ion interaction -16.441430 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25565E-02 rms(broyden)= 0.25562E-02
rms(prec ) = 0.27803E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2738
13.9352 10.8559 3.8250 2.1338 1.7747 1.7747 1.5390 1.5390 1.5806 1.0773
1.0773 0.9914 0.8284 0.8284 0.7068 0.7068 0.6361 0.6361 0.5924 0.4595
0.4595 0.4318 0.1313 0.3949 0.1636 0.1697 0.1697 0.1667 0.3684 0.2046
0.3378 0.3378 0.3129 0.2988 0.2988 0.2685 0.2685 0.2375 0.2375 0.2499
0.2499 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.20836793
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403451.00608974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.78426513
PAW double counting = 64816.57257310 -63195.67896197
entropy T*S EENTRO = -0.00231486
eigenvalues EBANDS = -2486.03506369
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.07788843 eV
energy without entropy = -406.07557357 energy(sigma->0) = -406.07711681
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7501
total energy-change (2. order) :-0.2649241E-02 (-0.2555094E-05)
number of electron 674.0000010 magnetization -0.0005009
augmentation part 200.3622810 magnetization 0.0031813
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.295378 electrons x Angstroem
Tr[quadrupol] -14400.815664
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002552 eV
added-field ion interaction -16.593554 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18216E-02 rms(broyden)= 0.18213E-02
rms(prec ) = 0.21553E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2834
13.9885 11.1432 3.8826 2.2324 1.7358 1.7358 1.8396 1.7218 1.7218 1.3534
0.8516 0.8516 0.9698 0.9698 0.7706 0.6967 0.6967 0.5583 0.5583 0.5454
0.4475 0.4475 0.4249 0.1256 0.3802 0.3653 0.3414 0.1636 0.1698 0.1698
0.1665 0.2045 0.3130 0.3102 0.2949 0.2836 0.2682 0.2682 0.2377 0.2377
0.2445 0.2495 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.05619692
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403451.53017401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.78281292
PAW double counting = 64816.05715893 -63195.16109896
entropy T*S EENTRO = -0.00229813
eigenvalues EBANDS = -2485.36247101
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.08053767 eV
energy without entropy = -406.07823954 energy(sigma->0) = -406.07977163
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6868
total energy-change (2. order) :-0.1154628E-02 (-0.1314542E-05)
number of electron 674.0000010 magnetization -0.0005190
augmentation part 200.3622393 magnetization 0.0015498
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.296335 electrons x Angstroem
Tr[quadrupol] -14400.815577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002569 eV
added-field ion interaction -16.647300 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11049E-02 rms(broyden)= 0.11043E-02
rms(prec ) = 0.12658E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2893
14.2274 11.2819 4.0894 2.2023 1.7105 1.7105 1.8221 1.8221 1.8490 1.4588
1.0526 1.0526 0.8243 0.8243 0.8013 0.7131 0.7131 0.6075 0.6075 0.4900
0.4900 0.5351 0.4527 0.4005 0.1312 0.3679 0.1636 0.1666 0.1696 0.1696
0.3487 0.3378 0.2044 0.3130 0.3041 0.2941 0.2672 0.2672 0.2699 0.2373
0.2373 0.2445 0.2484 0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.00243457
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403451.59134444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.78189236
PAW double counting = 64815.53105866 -63194.63125535
entropy T*S EENTRO = -0.00229954
eigenvalues EBANDS = -2485.25151423
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.08169230 eV
energy without entropy = -406.07939276 energy(sigma->0) = -406.08092579
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6623
total energy-change (2. order) :-0.7500916E-03 (-0.9003207E-06)
number of electron 674.0000010 magnetization -0.0130474
augmentation part 200.3622714 magnetization -0.0116217
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.298882 electrons x Angstroem
Tr[quadrupol] -14400.421377
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002613 eV
added-field ion interaction -24.816192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19023E-02 rms(broyden)= 0.19020E-02
rms(prec ) = 0.27188E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1599
11.4441 7.2786 3.2047 2.0042 1.9772 1.9772 1.6935 1.6935 1.4604 1.1215
1.0346 0.8657 0.8657 0.7277 0.7277 0.7069 0.7069 0.5759 0.4769 0.4769
0.0754 0.4940 0.3911 0.3911 0.1639 0.1667 0.1689 0.1906 0.3359 0.3359
0.3119 0.2983 0.2929 0.2694 0.2608 0.2608 0.2361 0.2378 0.2481 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.83349829
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403451.90253355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.78172491
PAW double counting = 64815.59804827 -63194.69861387
entropy T*S EENTRO = -0.00230467
eigenvalues EBANDS = -2476.77159742
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.08244239 eV
energy without entropy = -406.08013772 energy(sigma->0) = -406.08167417
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6097
total energy-change (2. order) :-0.4343205E-03 (-0.3695477E-06)
number of electron 674.0000010 magnetization -0.0187014
augmentation part 200.3624346 magnetization -0.0145298
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.300298 electrons x Angstroem
Tr[quadrupol] -14400.253402
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002638 eV
added-field ion interaction -28.517671 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11035E-02 rms(broyden)= 0.11030E-02
rms(prec ) = 0.14483E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1782
11.5280 7.8900 3.7241 2.0997 2.0997 1.9950 1.6607 1.6607 1.5083 1.2456
0.8335 0.8335 0.8819 0.8304 0.7233 0.7233 0.7201 0.5734 0.5734 0.4775
0.4775 0.0737 0.4730 0.4017 0.1640 0.1668 0.1688 0.1891 0.3349 0.3349
0.3120 0.3015 0.2931 0.2839 0.2677 0.2614 0.2614 0.2456 0.2408 0.2372
0.2358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.13199404
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403452.17767516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.78147383
PAW double counting = 64815.82437012 -63194.92726884
entropy T*S EENTRO = -0.00230089
eigenvalues EBANDS = -2472.79280546
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.08287671 eV
energy without entropy = -406.08057582 energy(sigma->0) = -406.08210975
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6261
total energy-change (2. order) :-0.2902867E-03 (-0.4161942E-06)
number of electron 674.0000010 magnetization -0.0169872
augmentation part 200.3624192 magnetization -0.0120469
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.299027 electrons x Angstroem
Tr[quadrupol] -14401.130097
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002616 eV
added-field ion interaction -11.445442 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20118E-02 rms(broyden)= 0.20114E-02
rms(prec ) = 0.28121E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1747
11.5967 7.7946 3.8407 2.1257 2.1257 1.9850 1.6769 1.6769 1.5293 1.2284
1.0619 1.0619 0.8880 0.8880 0.6918 0.6918 0.7170 0.4911 0.4911 0.5865
0.5865 0.0250 0.4782 0.4109 0.3960 0.1871 0.1641 0.1668 0.1686 0.3390
0.3283 0.3126 0.3011 0.2937 0.2761 0.2685 0.2622 0.2622 0.2357 0.2371
0.2422 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.20424614
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403452.52644245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.78180572
PAW double counting = 64815.75823005 -63194.86120348
entropy T*S EENTRO = -0.00229797
eigenvalues EBANDS = -2489.51684066
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.08316700 eV
energy without entropy = -406.08086902 energy(sigma->0) = -406.08240101
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3769
total energy-change (2. order) :-0.9520321E-04 (-0.8143900E-07)
number of electron 674.0000010 magnetization -0.0089617
augmentation part 200.3623383 magnetization -0.0045684
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.298807 electrons x Angstroem
Tr[quadrupol] -14401.542437
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002612 eV
added-field ion interaction -3.413274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15015E-02 rms(broyden)= 0.15012E-02
rms(prec ) = 0.20940E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1882
11.4985 8.6301 3.8545 2.2088 2.2088 2.0729 1.5355 1.5355 1.7257 1.3011
1.3011 1.1572 0.8946 0.8946 0.6781 0.6781 0.7279 0.5129 0.5129 0.0254
0.5838 0.5838 0.4862 0.4593 0.4003 0.1863 0.1640 0.1668 0.1687 0.3427
0.3398 0.3251 0.3129 0.3010 0.2950 0.2346 0.2358 0.2416 0.2458 0.2609
0.2609 0.2685 0.2745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.23641710
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403452.64899698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.78195897
PAW double counting = 64815.70161083 -63194.80425607
entropy T*S EENTRO = -0.00229883
eigenvalues EBANDS = -2497.42703290
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.08326220 eV
energy without entropy = -406.08096337 energy(sigma->0) = -406.08249593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4253
total energy-change (2. order) :-0.4664811E-04 (-0.8287591E-07)
number of electron 674.0000010 magnetization -0.0078424
augmentation part 200.3622254 magnetization -0.0052432
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.299503 electrons x Angstroem
Tr[quadrupol] -14401.725873
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002624 eV
added-field ion interaction 0.153192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56209E-03 rms(broyden)= 0.56101E-03
rms(prec ) = 0.61119E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1934
11.5148 8.5851 4.0210 2.5744 2.5744 2.0761 1.8430 1.4646 1.4646 1.3206
1.3206 1.1987 0.8775 0.8775 0.8124 0.6814 0.6814 0.5157 0.5157 0.0169
0.6337 0.5725 0.5725 0.4784 0.4197 0.3852 0.1640 0.1668 0.1687 0.1850
0.1975 0.3394 0.3254 0.3128 0.3019 0.2941 0.2854 0.2717 0.2697 0.2636
0.2372 0.2390 0.2450 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.80287124
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403452.70718801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.78214301
PAW double counting = 64815.74643733 -63194.84904194
entropy T*S EENTRO = -0.00230240
eigenvalues EBANDS = -2500.93556374
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.08330885 eV
energy without entropy = -406.08100645 energy(sigma->0) = -406.08254138
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5097
total energy-change (2. order) :-0.1132134E-03 (-0.1537045E-06)
number of electron 674.0000010 magnetization -0.0022293
augmentation part 200.3621991 magnetization 0.0000438
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.301036 electrons x Angstroem
Tr[quadrupol] -14401.781502
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002651 eV
added-field ion interaction 1.052155 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15697E-02 rms(broyden)= 0.15693E-02
rms(prec ) = 0.22732E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1708
11.2886 6.4183 4.1229 2.6073 1.9115 1.8525 1.8525 1.3970 1.3062 1.3062
1.0228 1.0228 0.8880 0.6683 0.6683 0.6944 0.6944 0.0021 0.6725 0.5960
0.4399 0.4399 0.4567 0.3886 0.3766 0.1642 0.1663 0.1748 0.3413 0.2041
0.3094 0.3050 0.2372 0.2424 0.2454 0.2454 0.2829 0.2686 0.2756 0.2756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.70180756
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403452.86525107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.78218626
PAW double counting = 64815.73276721 -63194.83588614
entropy T*S EENTRO = -0.00230134
eigenvalues EBANDS = -2501.67608021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.08342206 eV
energy without entropy = -406.08112072 energy(sigma->0) = -406.08265495
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4335
total energy-change (2. order) :-0.4610895E-04 (-0.1099739E-06)
number of electron 674.0000010 magnetization -0.0034612
augmentation part 200.3621220 magnetization -0.0025875
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.301955 electrons x Angstroem
Tr[quadrupol] -14401.788640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002667 eV
added-field ion interaction 1.055367 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18943E-02 rms(broyden)= 0.18940E-02
rms(prec ) = 0.27938E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1634
11.3753 5.9126 4.5176 2.6176 1.9661 1.9661 1.8481 1.4116 1.4116 1.3552
1.0225 1.0225 0.8942 0.7305 0.7305 0.6751 0.6751 0.0002 0.6904 0.6126
0.5912 0.4243 0.4243 0.4013 0.1643 0.1662 0.1735 0.3593 0.3518 0.2034
0.3329 0.3095 0.2980 0.2455 0.2455 0.2369 0.2410 0.2829 0.2652 0.2731
0.2731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.70500270
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403453.00212568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.78248777
PAW double counting = 64815.67656184 -63194.77949057
entropy T*S EENTRO = -0.00230414
eigenvalues EBANDS = -2501.54293576
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.08346817 eV
energy without entropy = -406.08116403 energy(sigma->0) = -406.08270013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3045
total energy-change (2. order) :-0.7300766E-04 (-0.3446034E-07)
number of electron 674.0000010 magnetization -0.0015253
augmentation part 200.3621336 magnetization -0.0004691
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.302808 electrons x Angstroem
Tr[quadrupol] -14401.749992
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002682 eV
added-field ion interaction 0.154882 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20338E-02 rms(broyden)= 0.20336E-02
rms(prec ) = 0.29994E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1720
11.3966 5.8896 5.1604 2.4586 2.4586 1.9845 1.7234 1.4752 1.4752 1.1845
1.1845 1.0045 1.0045 0.9053 0.6695 0.6695 0.6875 0.6567 0.6567 0.0033
0.5945 0.4407 0.4407 0.4071 0.3681 0.3681 0.3448 0.1644 0.1660 0.1727
0.1934 0.2115 0.3095 0.3051 0.2888 0.2827 0.2704 0.2704 0.2396 0.2445
0.2445 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.80450334
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403453.10970718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.78250827
PAW double counting = 64815.61283032 -63194.71591918
entropy T*S EENTRO = -0.00230487
eigenvalues EBANDS = -2500.53478754
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.08354118 eV
energy without entropy = -406.08123631 energy(sigma->0) = -406.08277289
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2961
total energy-change (2. order) :-0.2350590E-04 (-0.2834034E-07)
number of electron 674.0000010 magnetization 0.0019054
augmentation part 200.3621195 magnetization 0.0024996
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.303317 electrons x Angstroem
Tr[quadrupol] -14401.756660
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002692 eV
added-field ion interaction 0.155143 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16247E-02 rms(broyden)= 0.16244E-02
rms(prec ) = 0.23950E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1938
11.3632 7.1948 5.0278 2.6826 2.3821 1.8817 1.5438 1.4904 1.4904 1.4010
1.4010 1.0484 1.0484 0.8927 0.7532 0.7013 0.7013 0.0020 0.6559 0.6101
0.6101 0.5328 0.4469 0.4469 0.4141 0.3707 0.3535 0.1643 0.1660 0.1735
0.1735 0.2036 0.3234 0.3096 0.2954 0.2829 0.2861 0.2696 0.2657 0.2435
0.2435 0.2399 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.80475501
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403453.22436156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.78269872
PAW double counting = 64815.59168766 -63194.69491714
entropy T*S EENTRO = -0.00230459
eigenvalues EBANDS = -2500.42045846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.08356468 eV
energy without entropy = -406.08126010 energy(sigma->0) = -406.08279649
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3524
total energy-change (2. order) :-0.4062508E-04 (-0.6165219E-07)
number of electron 674.0000010 magnetization 0.0043673
augmentation part 200.3621043 magnetization 0.0041406
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.303870 electrons x Angstroem
Tr[quadrupol] -14401.717243
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002701 eV
added-field ion interaction -0.751208 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10513E-02 rms(broyden)= 0.10508E-02
rms(prec ) = 0.15304E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2000
11.3540 7.5865 5.0739 2.8288 2.2022 2.0031 1.7625 1.3479 1.3479 1.3743
1.3743 1.3669 1.3669 0.8935 0.7848 0.7072 0.7072 0.0002 0.6578 0.6103
0.6103 0.5894 0.4211 0.4211 0.4092 0.4092 0.3553 0.3653 0.1646 0.1663
0.1713 0.1730 0.2024 0.3165 0.3069 0.2957 0.2840 0.2814 0.2695 0.2638
0.2430 0.2430 0.2409 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.89839475
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403453.33579108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.78292834
PAW double counting = 64815.57728992 -63194.68060204
entropy T*S EENTRO = -0.00230425
eigenvalues EBANDS = -2499.40285662
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.08360531 eV
energy without entropy = -406.08130106 energy(sigma->0) = -406.08283723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3491
total energy-change (2. order) :-0.5892567E-04 (-0.6341693E-07)
number of electron 674.0000010 magnetization -0.0007393
augmentation part 200.3621026 magnetization -0.0015617
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.304287 electrons x Angstroem
Tr[quadrupol] -14401.674137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002709 eV
added-field ion interaction -1.660120 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79331E-03 rms(broyden)= 0.79263E-03
rms(prec ) = 0.11303E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1636
11.3608 5.8197 3.4856 2.8328 2.0240 2.0240 1.4999 1.4999 1.3759 1.2851
1.1828 1.1828 1.0645 0.0044 0.7950 0.7216 0.7216 0.6328 0.6328 0.5949
0.5599 0.1648 0.1704 0.1704 0.1726 0.4032 0.4032 0.3650 0.3650 0.3289
0.3157 0.2344 0.2425 0.2554 0.2466 0.2676 0.2693 0.2948 0.2843 0.2871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.98947506
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403453.37821017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.78300100
PAW double counting = 64815.56520595 -63194.66841767
entropy T*S EENTRO = -0.00230336
eigenvalues EBANDS = -2498.45175071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.08366424 eV
energy without entropy = -406.08136088 energy(sigma->0) = -406.08289645
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3365
total energy-change (2. order) :-0.6118415E-04 (-0.5566317E-07)
number of electron 674.0000010 magnetization -0.0005703
augmentation part 200.3621480 magnetization -0.0003107
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.304397 electrons x Angstroem
Tr[quadrupol] -14401.628617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002711 eV
added-field ion interaction -2.568921 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38918E-03 rms(broyden)= 0.38778E-03
rms(prec ) = 0.56886E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1501
11.3908 5.8358 3.5368 2.9190 2.0027 2.0027 1.5055 1.5055 1.4177 1.2938
1.1692 1.1692 1.0616 0.8324 0.7282 0.7282 0.0044 0.6332 0.6332 0.5973
0.5601 0.4179 0.4179 0.4031 0.1649 0.1698 0.1698 0.1726 0.3506 0.3506
0.3282 0.3156 0.2307 0.2409 0.2946 0.2462 0.2554 0.2647 0.2696 0.2752
0.2868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.08067150
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403453.35971647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.78279784
PAW double counting = 64815.49848572 -63194.60154918
entropy T*S EENTRO = -0.00230221
eigenvalues EBANDS = -2497.56144828
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.08372542 eV
energy without entropy = -406.08142321 energy(sigma->0) = -406.08295802
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2537
total energy-change (2. order) :-0.1045519E-04 (-0.1131479E-07)
number of electron 674.0000010 magnetization -0.0005263
augmentation part 200.3621505 magnetization -0.0003115
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.304478 electrons x Angstroem
Tr[quadrupol] -14401.582508
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002712 eV
added-field ion interaction -3.478052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32529E-03 rms(broyden)= 0.32364E-03
rms(prec ) = 0.48068E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1548
11.4028 6.1023 3.6770 2.9202 2.0033 2.0033 1.5403 1.5403 1.3264 1.3264
1.2945 1.1477 1.0265 1.0265 0.0044 0.7224 0.7224 0.5921 0.5921 0.6067
0.6067 0.5963 0.5084 0.3974 0.3838 0.3838 0.1649 0.1702 0.1702 0.1731
0.3574 0.3281 0.3168 0.2357 0.2414 0.2469 0.2567 0.2667 0.2694 0.2860
0.2860 0.2798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.17153966
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403453.35507855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.78273447
PAW double counting = 64815.49680866 -63194.59988570
entropy T*S EENTRO = -0.00230213
eigenvalues EBANDS = -2496.65688795
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.08373588 eV
energy without entropy = -406.08143374 energy(sigma->0) = -406.08296850
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2874
total energy-change (2. order) :-0.1173621E-04 (-0.2337107E-07)
number of electron 674.0000010 magnetization 0.0000349
augmentation part 200.3621650 magnetization 0.0001991
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.304605 electrons x Angstroem
Tr[quadrupol] -14401.583371
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002714 eV
added-field ion interaction -3.479501 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12903E-03 rms(broyden)= 0.12480E-03
rms(prec ) = 0.17516E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1838
11.4250 6.7755 4.1875 2.8802 2.0475 2.0475 2.0646 1.5464 1.3704 1.3704
1.2853 1.0963 1.0963 1.0823 0.0045 0.7682 0.7055 0.7055 0.6688 0.6688
0.5974 0.5692 0.5048 0.4094 0.4094 0.1649 0.1695 0.1707 0.1739 0.1873
0.3725 0.3563 0.3280 0.3175 0.2371 0.2871 0.2871 0.2818 0.2694 0.2669
0.2570 0.2432 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.17008819
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403453.35829903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.78268526
PAW double counting = 64815.48018891 -63194.58323103
entropy T*S EENTRO = -0.00230252
eigenvalues EBANDS = -2496.65221307
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.08374761 eV
energy without entropy = -406.08144510 energy(sigma->0) = -406.08298011
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2913
total energy-change (2. order) :-0.1035273E-04 (-0.2654383E-07)
number of electron 674.0000010 magnetization 0.0001182
augmentation part 200.3621773 magnetization 0.0001280
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.304786 electrons x Angstroem
Tr[quadrupol] -14401.536694
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002718 eV
added-field ion interaction -4.390944 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10959E-03 rms(broyden)= 0.10459E-03
rms(prec ) = 0.15702E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1784
11.4311 6.9516 4.2397 2.8500 2.1581 2.0529 2.0529 1.6087 1.3532 1.3532
1.2885 1.0991 1.0991 1.0789 0.0026 0.8077 0.7228 0.7228 0.6744 0.6744
0.6101 0.5673 0.5325 0.4604 0.4604 0.3977 0.1649 0.1769 0.1688 0.1718
0.1718 0.3655 0.3539 0.3277 0.3168 0.2369 0.2435 0.2479 0.2570 0.2670
0.2695 0.2819 0.2880 0.2880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.25864148
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403453.33261876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.78255797
PAW double counting = 64815.45414041 -63194.55703006
entropy T*S EENTRO = -0.00230166
eigenvalues EBANDS = -2495.76648300
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.08375796 eV
energy without entropy = -406.08145631 energy(sigma->0) = -406.08299074
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2374
total energy-change (2. order) :-0.2340756E-05 (-0.8033325E-08)
number of electron 674.0000010 magnetization 0.0001182
augmentation part 200.3621773 magnetization 0.0001280
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.304835 electrons x Angstroem
Tr[quadrupol] -14401.490331
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002719 eV
added-field ion interaction -5.301155 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.34843022
Ewald energy TEWEN = 353513.12870235
-Hartree energ DENC = -403453.32459564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.78254025
PAW double counting = 64815.45449901 -63194.55737895
entropy T*S EENTRO = -0.00230185
eigenvalues EBANDS = -2494.86428900
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.08376030 eV
energy without entropy = -406.08145846 energy(sigma->0) = -406.08299302
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.7580 2 -73.7468 3 -73.7526 4 -73.7602 5 -73.7597
6 -73.7621 7 -73.7578 8 -73.7624 9 -73.7642 10 -73.7484
11 -73.7560 12 -73.7453 13 -73.7600 14 -73.7529 15 -73.7635
16 -73.7545 17 -74.2685 18 -74.2844 19 -74.2650 20 -74.2722
21 -74.2643 22 -74.2810 23 -74.2730 24 -74.2893 25 -74.2724
26 -74.2685 27 -74.2740 28 -74.2677 29 -74.2823 30 -74.2738
31 -74.2753 32 -74.2818 33 -74.2929 34 -74.2676 35 -74.2976
36 -74.2730 37 -74.2649 38 -74.2593 39 -74.2697 40 -74.2699
41 -74.2759 42 -74.2747 43 -74.2755 44 -74.2732 45 -74.2727
46 -74.2740 47 -74.2948 48 -74.2632 49 -73.7733 50 -73.7381
51 -73.7842 52 -73.7620 53 -73.7975 54 -73.7354 55 -73.7753
56 -73.7620 57 -73.7564 58 -73.7599 59 -73.7551 60 -73.7773
61 -73.7672 62 -73.7768 63 -73.7409 64 -73.7591 65 -38.2100
66 -48.3190 67 -40.6040 68 -40.8454 69 -75.5866 70 -76.2685
71 -77.7416 72 -78.7463 73 -95.5286
E-fermi : -0.1057 XC(G=0): -5.1377 alpha+bet : -5.3917
Fermi energy: -0.1056667726
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.2185 1.00000
2 -23.6622 1.00000
3 -21.3029 1.00000
4 -21.1783 1.00000
5 -10.5252 1.00000
6 -10.1006 1.00000
7 -9.7035 1.00000
8 -9.5390 1.00000
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10 -8.3468 1.00000
11 -8.2360 1.00000
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14 -7.8642 1.00000
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265 -1.6132 1.00000
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267 -1.6056 1.00000
268 -1.5750 1.00000
269 -1.4547 1.00000
270 -1.4434 1.00000
271 -1.4388 1.00000
272 -1.4321 1.00000
273 -1.4298 1.00000
274 -1.4279 1.00000
275 -1.3776 1.00000
276 -1.3752 1.00000
277 -1.3743 1.00000
278 -1.3695 1.00000
279 -1.3564 1.00000
280 -1.3271 1.00000
281 -1.3250 1.00000
282 -1.3221 1.00000
283 -1.3160 1.00000
284 -1.3090 1.00000
285 -1.2947 1.00000
286 -1.2842 1.00000
287 -1.2543 1.00000
288 -1.1887 1.00000
289 -1.1719 1.00000
290 -1.1648 1.00000
291 -1.1642 1.00000
292 -1.1531 1.00000
293 -1.1498 1.00000
294 -1.1433 1.00000
295 -1.0487 1.00000
296 -1.0468 1.00000
297 -1.0446 1.00000
298 -0.8679 1.00000
299 -0.8662 1.00000
300 -0.8348 1.00000
301 -0.6449 1.00000
302 -0.6415 1.00000
303 -0.6384 1.00000
304 -0.6374 1.00000
305 -0.6342 1.00000
306 -0.6325 1.00000
307 -0.5732 1.00000
308 -0.5706 1.00000
309 -0.4925 1.00000
310 -0.4452 1.00000
311 -0.4414 1.00000
312 -0.4394 1.00000
313 -0.4379 1.00000
314 -0.4148 1.00000
315 -0.3974 1.00000
316 -0.3282 1.00000
317 -0.3110 1.00000
318 -0.2967 1.00000
319 -0.2380 1.00059
320 -0.2369 1.00065
321 -0.2354 1.00075
322 -0.1303 0.86605
323 -0.1206 0.74135
324 -0.0760 0.08341
325 -0.0749 0.07342
326 -0.0694 0.03170
327 -0.0671 0.01764
328 -0.0644 0.00389
329 -0.0614 -0.00874
330 -0.0604 -0.01223
331 -0.0592 -0.01618
332 -0.0580 -0.01951
333 -0.0493 -0.03376
334 -0.0465 -0.03519
335 -0.0427 -0.03528
336 -0.0047 -0.00749
337 -0.0040 -0.00718
338 -0.0013 -0.00599
339 0.1442 -0.00000
340 0.1522 -0.00000
341 0.1569 -0.00000
342 0.1662 -0.00000
343 0.1729 -0.00000
344 0.1742 -0.00000
345 0.1764 -0.00000
346 0.1845 -0.00000
347 0.1923 -0.00000
348 0.1961 -0.00000
349 0.1976 -0.00000
350 0.1993 -0.00000
351 0.2031 -0.00000
352 0.2063 -0.00000
353 0.2686 -0.00000
354 0.4805 -0.00000
355 0.4823 -0.00000
356 0.4830 -0.00000
357 0.5073 -0.00000
358 0.5078 -0.00000
359 0.5090 -0.00000
360 0.5383 -0.00000
361 0.8377 -0.00000
362 0.8521 -0.00000
363 0.8764 -0.00000
364 1.9579 0.00000
365 1.9618 0.00000
366 1.9635 0.00000
367 1.9647 0.00000
368 1.9655 0.00000
369 1.9662 0.00000
370 2.0664 0.00000
371 2.1494 0.00000
372 2.2568 0.00000
373 2.2621 0.00000
374 2.2658 0.00000
375 2.2774 0.00000
376 2.2904 0.00000
377 2.3013 0.00000
378 2.3190 0.00000
379 2.3997 0.00000
380 2.4821 0.00000
381 2.4933 0.00000
382 2.5008 0.00000
383 2.5030 0.00000
384 2.5161 0.00000
385 2.5475 0.00000
386 2.6276 0.00000
387 2.6342 0.00000
388 2.6400 0.00000
389 2.9316 0.00000
390 2.9734 0.00000
391 2.9795 0.00000
392 3.0704 0.00000
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394 3.6095 0.00000
395 3.6213 0.00000
396 3.6395 0.00000
397 3.6693 0.00000
398 3.6874 0.00000
399 4.0804 0.00000
400 4.5090 0.00000
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402 4.5771 0.00000
403 4.6151 0.00000
404 4.6729 0.00000
405 4.7400 0.00000
406 5.0066 0.00000
407 5.3131 0.00000
408 5.4287 0.00000
409 5.4560 0.00000
410 5.4816 0.00000
411 5.4914 0.00000
412 5.5092 0.00000
413 5.5180 0.00000
414 5.5950 0.00000
415 5.8140 0.00000
416 5.9089 0.00000
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419 5.9560 0.00000
420 6.0239 0.00000
421 6.0380 0.00000
422 6.0441 0.00000
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424 6.1317 0.00000
425 6.2655 0.00000
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427 6.4592 0.00000
428 6.4968 0.00000
429 6.5053 0.00000
430 6.5278 0.00000
431 6.6259 0.00000
432 6.6807 0.00000
433 6.7569 0.00000
434 6.7801 0.00000
435 6.7922 0.00000
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441 7.2089 0.00000
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446 7.3890 0.00000
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448 7.4827 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
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3 -21.3030 1.00000
4 -21.1780 1.00000
5 -10.5251 1.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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total charge-density along one line
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.76649
E6 (eV) : -19.9797
E8 (eV) : -17.7868
% E8 : 47.10
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65230 1353.65230 1353.65230
Ewald 389090.91314388190.85301************ -571.34592 -206.78328 -51.03885
Hartree399285.05783398686.93313************ -312.24560 -178.45661 35.83974
E(xc) -2994.35780 -2994.86226 -3013.07373 -0.74342 -0.11837 -0.24476
Local ************************806111.24632 852.29013 380.65570 -8.11257
n-local 311.75913 302.28173 234.00053 -5.65602 2.39348 1.09657
augment 3337.06242 3337.41580 3451.63126 0.68906 -0.45430 0.63362
Kinetic 9877.16283 9876.98167 10201.35935 24.09547 -6.76388 12.47703
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.71763 -39.61005 -26.66377 0.01950 -0.01560 -0.02077
-------------------------------------------------------------------------------------
Total -24.52979 -54.71827 24.56852 -12.89680 -9.54284 -9.36999
in kB -12.70783 -28.34718 12.72790 -6.68128 -4.94374 -4.85419
external pressure = -9.44 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
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.940E+01 0.539E+01 -.770E+03 0.940E+01 -.548E+01 0.769E+03 -.150E-01 0.114E+00 0.391E+00 -.159E-03 0.240E-03 -.533E-02
-.656E+01 -.154E+02 -.754E+03 0.654E+01 0.155E+02 0.753E+03 0.249E-01 -.145E+00 0.474E+00 0.653E-05 -.356E-03 -.562E-02
-.186E+01 -.103E+01 -.788E+03 0.184E+01 0.104E+01 0.788E+03 0.190E-01 -.196E-01 0.352E+00 0.267E-03 -.256E-03 -.544E-02
0.421E+01 -.179E+02 -.770E+03 -.422E+01 0.179E+02 0.770E+03 0.440E-02 0.412E-01 0.256E+00 0.298E-03 -.478E-03 -.561E-02
-.290E+01 0.641E+01 -.784E+03 0.291E+01 -.641E+01 0.784E+03 -.135E-01 -.848E-03 0.347E+00 -.128E-03 -.224E-05 -.537E-02
0.116E+02 0.587E+02 -.242E+04 -.118E+02 -.593E+02 0.242E+04 0.180E+00 0.573E+00 0.173E+01 0.242E-04 0.121E-03 -.198E-02
0.239E+02 0.568E+02 -.261E+04 -.239E+02 -.570E+02 0.261E+04 0.337E-01 0.243E+00 0.902E+00 -.272E-04 0.212E-03 -.177E-02
0.651E+02 0.535E+02 -.251E+04 -.657E+02 -.543E+02 0.251E+04 0.602E+00 0.773E+00 0.216E+01 0.271E-03 -.122E-03 -.186E-02
-.110E+02 0.633E+02 -.258E+04 0.111E+02 -.635E+02 0.258E+04 -.162E-01 0.192E+00 0.803E+00 -.223E-03 0.310E-03 -.169E-02
0.238E+02 -.781E+02 -.246E+04 -.235E+02 0.790E+02 0.246E+04 -.237E+00 -.845E+00 0.209E+01 0.323E-03 -.266E-03 -.202E-02
0.118E+02 -.239E+02 -.263E+04 -.118E+02 0.240E+02 0.262E+04 0.676E-01 -.656E-01 0.835E+00 0.710E-04 -.460E-04 -.167E-02
0.493E+02 -.277E+02 -.257E+04 -.497E+02 0.279E+02 0.257E+04 0.346E+00 -.220E+00 0.114E+01 0.156E-03 -.155E-03 -.184E-02
0.722E+01 0.662E+01 -.264E+04 -.725E+01 -.661E+01 0.264E+04 0.202E-01 -.772E-02 0.927E+00 -.168E-03 0.201E-03 -.176E-02
0.114E+02 0.171E+02 -.264E+04 -.115E+02 -.173E+02 0.264E+04 0.461E-01 0.118E+00 0.915E+00 0.238E-03 0.279E-04 -.166E-02
-.175E+01 0.119E+02 -.262E+04 0.169E+01 -.120E+02 0.262E+04 0.786E-01 0.214E-01 0.942E+00 0.277E-04 -.787E-04 -.162E-02
-.248E+02 0.189E+02 -.263E+04 0.249E+02 -.190E+02 0.263E+04 -.317E-02 0.699E-01 0.889E+00 0.136E-04 0.128E-03 -.156E-02
-.732E+02 0.249E+02 -.251E+04 0.734E+02 -.250E+02 0.251E+04 -.393E+00 0.801E-01 0.783E+00 -.327E-03 0.172E-03 -.176E-02
-.132E+02 -.231E+02 -.263E+04 0.132E+02 0.231E+02 0.263E+04 -.492E-01 -.645E-01 0.920E+00 -.125E-03 -.817E-05 -.186E-02
-.421E+02 -.793E+02 -.246E+04 0.425E+02 0.797E+02 0.246E+04 -.417E+00 -.329E+00 0.872E+00 -.131E-03 -.179E-03 -.204E-02
-.547E+01 -.508E+02 -.262E+04 0.550E+01 0.510E+02 0.262E+04 -.468E-01 -.153E+00 0.908E+00 0.223E-03 -.243E-03 -.180E-02
-.368E+02 -.292E+02 -.261E+04 0.368E+02 0.293E+02 0.261E+04 -.238E-01 -.433E-01 0.933E+00 -.357E-03 -.630E-04 -.179E-02
-.213E+02 0.476E+02 -.261E+03 0.209E+02 -.456E+02 0.261E+03 -.268E+00 0.931E+00 0.564E+00 -.406E-05 -.911E-06 0.481E-04
-.565E+02 -.553E+02 -.212E+03 0.798E+02 0.764E+02 0.165E+03 -.806E+01 -.704E+01 0.166E+02 0.149E-05 0.526E-05 0.174E-04
-.400E+02 0.413E+02 -.313E+03 0.514E+02 -.469E+02 0.316E+03 -.851E+01 0.484E+01 -.270E+01 0.262E-04 -.146E-04 0.635E-04
0.240E+02 -.998E+02 -.326E+03 -.245E+02 0.112E+03 0.330E+03 0.706E+00 -.970E+01 -.236E+01 0.144E-04 0.671E-05 0.733E-04
-.369E+02 -.108E+03 -.173E+04 0.305E+01 0.857E+02 0.180E+04 0.190E+02 0.669E+01 -.352E+02 -.171E-04 0.357E-04 0.276E-03
0.175E+03 -.706E+00 -.181E+04 -.211E+03 -.229E+02 0.179E+04 0.329E+02 0.219E+02 0.188E+02 0.111E-03 -.822E-04 0.368E-03
-.297E+03 0.220E+03 -.160E+04 0.341E+03 -.245E+03 0.158E+04 -.408E+02 0.191E+02 0.883E+01 0.474E-04 -.448E-05 0.526E-03
0.315E+03 -.110E+03 -.164E+04 -.404E+03 0.151E+03 0.164E+04 0.596E+02 -.294E+02 -.630E+01 -.812E-04 0.431E-04 0.654E-03
-.137E+03 0.673E+02 -.173E+04 0.140E+03 -.636E+02 0.175E+04 0.228E+02 -.111E+02 -.105E+02 -.423E-05 0.153E-04 0.679E-03
-----------------------------------------------------------------------------------------------
-.775E+02 0.352E+01 0.117E+02 -.512E-12 -.256E-12 0.455E-11 0.775E+02 -.352E+01 -.114E+02 0.847E-04 0.112E-04 -.243E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00182 6.36672 0.02014 0.004067 -0.003051 -0.004034
9.61835 8.76700 0.01485 0.005975 -0.003572 0.002678
8.23295 6.36744 0.02140 -0.002562 -0.005127 -0.029606
6.84475 8.76758 0.02634 -0.001244 -0.002435 -0.014533
12.38670 3.96495 0.02159 0.005480 -0.000039 -0.010133
11.00417 1.56260 0.03031 -0.002312 -0.000977 -0.002880
9.61839 3.96494 0.02374 -0.000150 -0.004224 -0.017416
2.68949 1.56513 0.02138 0.000960 0.000304 0.006463
15.15962 8.76680 0.03000 0.003235 -0.001949 -0.005175
13.77157 6.36784 0.01681 0.004036 -0.001763 -0.008807
12.38712 8.76603 0.02156 0.003876 -0.001412 0.003082
5.45868 6.36735 0.01674 0.001246 -0.007025 -0.014398
8.23100 1.56204 0.02650 -0.000636 0.003579 -0.001134
6.84724 3.96353 0.02037 -0.004622 -0.001014 -0.010173
5.45986 1.56340 0.02670 0.003013 0.001696 -0.005882
4.07311 3.96383 0.01880 0.005293 0.000981 -0.016237
12.38788 7.16180 2.31769 0.002717 -0.001072 0.003015
11.00488 4.75813 2.31791 -0.014133 0.001361 -0.000460
9.61955 7.16455 2.31431 -0.008271 -0.001689 -0.008831
13.77324 4.76036 2.30731 0.014116 0.005268 0.015600
11.00435 9.56107 2.32249 -0.003775 -0.004364 0.010098
4.07916 2.36234 2.32319 0.002931 0.005163 -0.006961
8.23592 9.56686 2.31374 -0.005131 -0.020298 0.032240
12.39414 2.35772 2.32187 0.003916 0.008142 0.002528
8.23337 4.75942 2.31166 -0.002411 0.017629 -0.019004
6.84357 7.16178 2.31158 0.008851 0.003078 -0.002793
5.45979 4.75811 2.30597 0.000174 0.014547 0.022990
15.15968 7.15995 2.31528 0.006518 -0.001611 0.003877
9.61966 2.35559 2.32082 0.003117 0.002966 -0.002137
13.77280 9.56094 2.32628 0.008862 0.002601 -0.002799
6.84640 2.35969 2.32269 -0.005983 -0.005606 -0.008824
16.54732 9.55703 2.33281 0.004378 -0.009367 0.002943
5.46483 3.15468 4.58080 -0.043949 -0.010308 -0.083945
4.06835 5.55318 4.55350 0.020854 0.004386 -0.002930
2.68423 3.15275 4.57526 0.027183 0.008602 0.003069
12.38480 5.55108 4.57064 0.000008 0.006460 -0.021479
6.84558 0.75595 4.58815 0.004460 0.005027 -0.021513
11.00239 7.95737 4.58258 0.005884 0.007835 -0.022575
4.07401 0.75991 4.58402 0.002809 0.002810 -0.016419
13.77484 7.96357 4.57674 -0.004719 -0.012314 -0.011791
9.62414 5.55414 4.56567 -0.004652 0.004550 -0.026959
8.24316 3.14988 4.56805 -0.019040 0.026078 0.009007
6.84761 5.55895 4.55156 0.004291 -0.024868 0.020500
11.00929 3.14345 4.57814 -0.019071 0.029434 -0.020258
8.23071 7.97549 4.56084 0.011454 -0.037083 -0.002574
1.30168 0.75687 4.58832 0.002352 -0.005273 -0.022599
5.45996 7.95536 4.58725 -0.004526 -0.002151 -0.026994
9.62025 0.75280 4.59110 -0.007474 0.002003 -0.023538
6.84566 3.93944 6.83441 0.036611 0.024091 0.050191
5.45380 1.54144 6.88806 0.013740 0.031520 -0.004440
4.04675 3.94409 6.84665 0.071689 0.015160 -0.000998
8.23210 1.54479 6.88452 -0.000192 0.075987 0.090674
5.45710 6.35662 6.84152 0.041367 -0.024575 -0.061869
15.15458 8.75537 6.89228 0.010060 -0.007000 -0.003851
13.75594 6.36061 6.84198 0.008559 0.000474 0.018222
12.38571 8.75507 6.88804 -0.002687 0.004556 -0.010314
2.68033 1.54691 6.88828 0.005349 0.001476 -0.013393
12.38068 3.95046 6.88010 0.011614 0.006168 -0.017494
11.00085 1.54848 6.89527 0.005181 -0.002166 -0.027317
9.63599 3.94985 6.86073 -0.145471 -0.038511 0.148948
9.61841 8.76051 6.88336 0.002063 -0.004107 -0.015540
8.25195 6.37988 6.81860 -0.068549 0.096293 -0.299071
6.84766 8.76039 6.88715 -0.009185 -0.015402 -0.016238
11.00400 6.35663 6.88236 -0.009947 -0.001417 -0.039833
8.32837 3.61255 9.38523 -0.582784 2.933098 0.517754
8.06573 5.31858 8.86576 15.187977 14.098617 -30.639178
5.51853 4.83459 9.54056 2.858039 -0.772658 0.907632
4.70213 6.14055 9.51401 0.203659 2.690842 0.956852
7.77370 5.05731 9.46391 -14.816488 -15.580459 28.664678
4.73639 5.24795 9.28263 -3.167443 -1.679558 -1.842984
8.64142 3.58132 10.88847 3.994505 -5.329435 -4.726452
6.49034 4.70473 11.45896 -29.039758 10.875900 -3.118189
7.58852 4.23228 11.48944 25.374695 -7.394801 9.839910
-----------------------------------------------------------------------------------
total drift: -0.000442 0.000206 0.013776
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.8502503573 eV
energy without entropy= -443.8479485109 energy(sigma->0) = -443.84948308
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.203 7.791
3 0.375 0.214 7.203 7.791
4 0.375 0.214 7.202 7.792
5 0.375 0.214 7.202 7.792
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.202 7.792
8 0.376 0.214 7.202 7.791
9 0.375 0.214 7.202 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.203 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.274 7.196 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.272 7.198 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.197 7.836
24 0.366 0.274 7.196 7.835
25 0.366 0.274 7.198 7.837
26 0.365 0.273 7.198 7.837
27 0.366 0.274 7.198 7.837
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.835
30 0.365 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.196 7.834
33 0.366 0.275 7.194 7.835
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.194 7.835
36 0.365 0.273 7.198 7.837
37 0.365 0.272 7.198 7.835
38 0.364 0.271 7.198 7.834
39 0.365 0.273 7.198 7.835
40 0.365 0.273 7.198 7.836
41 0.366 0.274 7.198 7.838
42 0.366 0.274 7.198 7.838
43 0.366 0.274 7.198 7.838
44 0.366 0.274 7.199 7.839
45 0.366 0.273 7.199 7.838
46 0.365 0.274 7.197 7.837
47 0.366 0.274 7.193 7.833
48 0.365 0.273 7.199 7.837
49 0.369 0.214 7.215 7.799
50 0.375 0.214 7.206 7.794
51 0.367 0.212 7.210 7.789
52 0.375 0.216 7.203 7.793
53 0.365 0.214 7.211 7.791
54 0.375 0.214 7.205 7.794
55 0.377 0.216 7.208 7.800
56 0.376 0.215 7.202 7.793
57 0.375 0.215 7.203 7.793
58 0.376 0.215 7.203 7.794
59 0.375 0.215 7.202 7.792
60 0.376 0.218 7.206 7.800
61 0.376 0.216 7.202 7.794
62 0.380 0.220 7.218 7.817
63 0.375 0.214 7.205 7.793
64 0.375 0.215 7.203 7.793
65 0.685 0.231 0.098 1.014
66 1.566 1.261 0.595 3.421
67 1.239 0.736 0.406 2.382
68 1.243 0.717 0.401 2.361
69 0.150 0.670 0.000 0.821
70 0.145 0.654 0.000 0.799
71 0.157 0.635 0.000 0.793
72 0.156 0.676 0.000 0.832
73 0.516 0.770 0.241 1.528
--------------------------------------------------
tot 29.54 21.96 462.59 514.10
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 0.000 -0.000 -0.000
2 -0.000 0.000 -0.000 -0.000
3 -0.000 0.000 -0.000 -0.000
4 -0.000 0.000 -0.000 -0.000
5 -0.000 0.000 -0.000 -0.000
6 -0.000 0.000 -0.000 -0.000
7 -0.000 0.000 -0.000 -0.000
8 -0.000 0.000 -0.000 -0.000
9 -0.000 0.000 -0.000 -0.000
10 -0.000 0.000 -0.000 -0.000
11 -0.000 0.000 -0.000 -0.000
12 -0.000 0.000 -0.000 -0.000
13 -0.000 0.000 -0.000 -0.000
14 -0.000 0.000 -0.000 -0.000
15 -0.000 0.000 -0.000 -0.000
16 -0.000 0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 -0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -0.000
24 -0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.000 -0.000
26 -0.000 0.000 -0.000 -0.000
27 -0.000 0.000 -0.000 -0.000
28 -0.000 0.000 -0.000 -0.000
29 -0.000 0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 -0.000 0.000 -0.000 -0.000
32 -0.000 0.000 -0.000 -0.000
33 -0.000 0.000 0.000 0.000
34 -0.000 0.000 -0.000 0.000
35 -0.000 0.000 0.000 0.000
36 -0.000 0.000 -0.000 -0.000
37 -0.000 0.000 -0.000 -0.000
38 -0.000 0.000 -0.000 -0.000
39 -0.000 0.000 -0.000 -0.000
40 -0.000 0.000 -0.000 -0.000
41 0.000 0.000 -0.000 -0.000
42 -0.000 0.000 -0.000 -0.000
43 0.000 0.000 -0.000 -0.000
44 -0.000 0.000 -0.000 -0.000
45 -0.000 0.000 -0.000 -0.000
46 -0.000 0.000 -0.000 -0.000
47 -0.000 0.000 -0.000 -0.000
48 -0.000 0.000 -0.000 -0.000
49 0.000 0.000 0.000 0.000
50 0.000 0.000 0.000 0.000
51 0.000 0.000 0.000 0.000
52 0.000 0.000 0.000 0.000
53 0.000 0.000 0.000 0.000
54 0.000 0.000 0.000 0.000
55 0.000 0.000 0.000 0.000
56 0.000 0.000 0.000 0.000
57 0.000 0.000 0.000 0.000
58 0.000 0.000 0.000 0.000
59 0.000 0.000 0.000 0.000
60 0.000 0.000 0.000 0.000
61 0.000 0.000 0.000 0.000
62 0.000 0.000 0.000 0.000
63 0.000 0.000 0.000 0.000
64 0.000 0.000 0.000 0.000
65 -0.000 -0.000 0.000 -0.000
66 0.000 0.000 0.000 0.000
67 0.000 0.000 0.000 0.000
68 0.000 -0.000 0.000 0.000
69 0.000 0.000 0.000 0.000
70 0.000 0.000 0.000 0.000
71 0.000 0.000 -0.000 0.000
72 -0.000 0.000 -0.000 0.000
73 0.000 0.000 0.000 0.000
--------------------------------------------------
tot -0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6651.508
User time (sec): 5447.743
System time (sec): 1203.764
Elapsed time (sec): 6654.065
Maximum memory used (kb): 212372.
Average memory used (kb): N/A
Minor page faults: 257015
Major page faults: 0
Voluntary context switches: 3455