iterations/neb1_max2_image01_iter28_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 2024.09.29 18:15:13
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- 10 2.77 11 2.77 3 2.77 2 2.77 7 2.77 5 2.77 19 2.79 18 2.80
17 2.80
2 0.411 0.913 0.000- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 19 2.80 23 2.80
21 2.81
3 0.411 0.663 0.000- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.79 25 2.80
19 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 16 2.77 6 2.77 10 2.77 1 2.77 18 2.79 20 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 24 2.80
32 2.80
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 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 5 2.77 2 2.77 6 2.77 4 2.77 23 2.79 24 2.80
22 2.81
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.000- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 17 2.80
20 2.80
11 0.661 0.913 0.001- 10 2.77 2 2.77 1 2.77 13 2.77 15 2.77 9 2.77 17 2.80 21 2.80
30 2.80
12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.80 28 2.80
27 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 0.000- 15 2.77 7 2.77 13 2.77 16 2.77 3 2.77 12 2.78 25 2.79 27 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 8 2.77 11 2.77 13 2.77 14 2.77 16 2.77 31 2.80 21 2.80
22 2.80
16 0.161 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.745 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 28 2.77 21 2.77 30 2.77 18 2.77
20 2.77 11 2.80 1 2.80 10 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 24 2.77 17 2.77 29 2.77 25 2.77 44 2.77
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.079- 45 2.76 41 2.76 21 2.77 17 2.77 23 2.77 38 2.77 26 2.77 25 2.78
18 2.78 1 2.79 2 2.80 3 2.80
20 0.995 0.496 0.079- 34 2.75 36 2.77 24 2.77 28 2.77 18 2.77 22 2.77 27 2.77 17 2.77
35 2.78 16 2.79 5 2.80 10 2.80
21 0.495 0.996 0.080- 38 2.77 19 2.77 23 2.77 30 2.77 39 2.77 17 2.77 37 2.77 31 2.77
22 2.77 15 2.80 11 2.80 2 2.81
22 0.245 0.247 0.080- 27 2.76 31 2.76 35 2.77 39 2.77 33 2.77 20 2.77 24 2.77 23 2.77
21 2.77 15 2.80 16 2.81 8 2.81
23 0.245 0.997 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 32 2.77 39 2.78 46 2.78
26 2.78 8 2.79 2 2.80 4 2.80
24 0.995 0.246 0.080- 44 2.75 23 2.76 20 2.77 35 2.77 46 2.77 18 2.77 22 2.77 32 2.78
29 2.78 8 2.80 6 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.75 41 2.76 31 2.77 42 2.77 27 2.77 18 2.77 29 2.77 26 2.77
19 2.78 7 2.79 14 2.79 3 2.80
26 0.245 0.746 0.079- 43 2.75 45 2.76 32 2.77 28 2.77 27 2.77 47 2.77 25 2.77 19 2.77
23 2.78 4 2.79 3 2.79 12 2.80
27 0.245 0.496 0.079- 43 2.75 34 2.76 22 2.76 31 2.77 20 2.77 25 2.77 28 2.77 26 2.77
33 2.79 16 2.79 14 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.76 20 2.77 47 2.77 17 2.77 40 2.77 27 2.77 26 2.77 30 2.77
32 2.77 9 2.79 10 2.80 12 2.80
29 0.745 0.246 0.080- 42 2.75 44 2.76 32 2.77 30 2.77 31 2.77 18 2.77 25 2.77 48 2.78
24 2.78 6 2.79 13 2.80 7 2.80
30 0.745 0.996 0.080- 40 2.76 21 2.77 37 2.77 29 2.77 48 2.77 17 2.77 31 2.77 28 2.77
32 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.76 22 2.76 27 2.77 33 2.77 25 2.77 30 2.77 21 2.77 29 2.77
37 2.78 15 2.80 13 2.80 14 2.81
32 0.995 0.996 0.080- 47 2.75 48 2.77 46 2.77 26 2.77 29 2.77 28 2.77 30 2.77 23 2.77
24 2.78 6 2.80 9 2.80 4 2.80
33 0.329 0.329 0.158- 49 2.76 22 2.77 42 2.77 43 2.77 37 2.77 31 2.77 34 2.77 39 2.77
35 2.77 27 2.79 51 2.80 50 2.81
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 53 2.78
47 2.78 43 2.78 55 2.80 51 2.81
35 0.079 0.329 0.158- 22 2.77 39 2.77 34 2.77 24 2.77 44 2.77 46 2.77 36 2.77 33 2.77
51 2.78 20 2.78 58 2.80 57 2.81
36 0.828 0.579 0.157- 41 2.76 18 2.76 17 2.77 20 2.77 34 2.77 44 2.77 35 2.77 38 2.78
55 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 38 2.77 39 2.77 42 2.77 21 2.77 48 2.77
31 2.78 52 2.80 56 2.80 50 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 37 2.77 41 2.77 40 2.77 45 2.77 39 2.77 19 2.77
36 2.78 64 2.80 61 2.80 56 2.81
39 0.328 0.080 0.158- 45 2.76 35 2.77 22 2.77 37 2.77 21 2.77 46 2.77 38 2.77 33 2.77
23 2.78 61 2.80 50 2.80 57 2.80
40 0.828 0.830 0.157- 30 2.76 48 2.77 17 2.77 37 2.77 28 2.77 47 2.77 38 2.77 34 2.78
55 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 18 2.75 62 2.76 19 2.76 36 2.76 25 2.76 38 2.77 43 2.77 42 2.78
44 2.78 60 2.79 45 2.79 64 2.81
42 0.579 0.329 0.157- 29 2.75 31 2.76 48 2.77 33 2.77 37 2.77 25 2.77 44 2.77 41 2.78
43 2.78 49 2.79 60 2.79 52 2.82
43 0.329 0.579 0.156- 25 2.75 26 2.75 27 2.75 33 2.77 41 2.77 42 2.78 47 2.78 34 2.78
45 2.78 53 2.78 62 2.79 49 2.80
44 0.829 0.328 0.157- 24 2.75 46 2.76 29 2.76 48 2.77 35 2.77 60 2.77 36 2.77 18 2.77
42 2.77 41 2.78 58 2.80 59 2.81
45 0.327 0.831 0.157- 23 2.75 62 2.75 46 2.76 19 2.76 39 2.76 26 2.76 47 2.77 38 2.77
43 2.78 41 2.79 63 2.82 61 2.82
46 0.078 0.079 0.158- 44 2.76 45 2.76 32 2.77 24 2.77 35 2.77 39 2.77 47 2.77 48 2.77
23 2.78 63 2.80 57 2.80 59 2.80
47 0.078 0.829 0.157- 53 2.75 32 2.75 48 2.77 28 2.77 45 2.77 46 2.77 40 2.77 26 2.77
43 2.78 34 2.78 63 2.81 54 2.82
48 0.828 0.079 0.158- 44 2.77 42 2.77 32 2.77 47 2.77 40 2.77 30 2.77 46 2.77 37 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.412 0.412 0.235- 66 2.72 33 2.76 52 2.78 50 2.78 53 2.79 42 2.79 51 2.79 60 2.80
43 2.80 62 2.82
50 0.412 0.161 0.237- 61 2.76 56 2.76 57 2.77 52 2.78 49 2.78 51 2.79 39 2.80 37 2.80
33 2.81
51 0.160 0.413 0.236- 58 2.76 57 2.77 55 2.77 35 2.78 49 2.79 50 2.79 53 2.79 33 2.80
34 2.81
52 0.662 0.162 0.237- 54 2.76 56 2.77 59 2.77 49 2.78 50 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.664 0.235- 47 2.75 54 2.76 63 2.76 34 2.78 68 2.78 43 2.78 49 2.79 55 2.79
51 2.79 62 2.80
54 0.911 0.912 0.237- 53 2.76 52 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.82
55 0.910 0.663 0.236- 64 2.76 56 2.76 54 2.77 51 2.77 58 2.78 40 2.78 36 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 2.81
40 2.81
57 0.161 0.162 0.237- 63 2.76 61 2.77 59 2.77 50 2.77 51 2.77 58 2.78 46 2.80 39 2.80
35 2.81
58 0.911 0.412 0.237- 60 2.74 51 2.76 59 2.77 64 2.77 57 2.78 55 2.78 35 2.80 44 2.80
36 2.81
59 0.912 0.162 0.237- 60 2.76 63 2.77 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.80
44 2.81
60 0.664 0.412 0.235- 58 2.74 59 2.76 64 2.77 44 2.77 52 2.78 41 2.79 42 2.79 49 2.80
62 2.81
61 0.411 0.913 0.237- 62 2.73 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80
45 2.82
62 0.412 0.666 0.234- 66 2.21 61 2.73 64 2.75 45 2.75 63 2.76 41 2.76 43 2.79 53 2.80
60 2.81 49 2.82
63 0.162 0.913 0.237- 62 2.76 57 2.76 53 2.76 59 2.77 61 2.77 54 2.78 46 2.80 47 2.81
45 2.82
64 0.662 0.663 0.237- 62 2.75 55 2.76 60 2.77 56 2.77 58 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.537 0.411 0.319- 69 1.00 66 1.54
66 0.453 0.561 0.302- 69 1.02 65 1.54 62 2.21 49 2.72
67 0.251 0.505 0.327- 70 0.99 68 1.54
68 0.104 0.636 0.326- 70 0.98 67 1.54 53 2.78
69 0.437 0.483 0.314- 65 1.00 66 1.02
70 0.152 0.534 0.322- 68 0.98 67 0.99
71 0.596 0.380 0.385-
72 0.339 0.510 0.397-
73 0.479 0.405 0.412-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660970630 0.663064300 0.000590660
0.411135530 0.913023160 0.000469300
0.411058720 0.663109280 0.000434330
0.160861860 0.913135480 0.000659540
0.911074590 0.412863890 0.000622350
0.911312760 0.162699380 0.000940240
0.661224600 0.412833400 0.000579840
0.161156750 0.163157910 0.000782890
0.910963740 0.913020820 0.000827670
0.910693480 0.663152360 0.000487270
0.661011090 0.912859510 0.000718590
0.160866670 0.663087220 0.000368240
0.661197950 0.162623100 0.000816100
0.411212140 0.412767470 0.000491960
0.411145270 0.162811820 0.000941230
0.161085380 0.412829980 0.000581460
0.744594580 0.745915240 0.079747800
0.745003750 0.495712920 0.079523510
0.494640710 0.746311410 0.079475750
0.994734640 0.495940290 0.079499770
0.494753110 0.995922740 0.079911360
0.245098580 0.246509450 0.080122660
0.244636510 0.996691650 0.079533120
0.995316430 0.246038780 0.079939310
0.494789070 0.495875750 0.079263100
0.244504410 0.746077780 0.079291560
0.244751060 0.495859140 0.079327330
0.994570860 0.745809650 0.079520270
0.744920500 0.245656810 0.079731020
0.744516440 0.995914950 0.079964430
0.494641510 0.246049830 0.079865580
0.994823990 0.995793870 0.080056770
0.328757860 0.329353030 0.157897350
0.077949090 0.578835740 0.156751230
0.078643780 0.329001370 0.157790660
0.828169180 0.578504940 0.157219870
0.578067690 0.079105310 0.157837370
0.578012350 0.829286520 0.157548250
0.327992480 0.079533230 0.157731560
0.827899020 0.829593860 0.157413020
0.578852900 0.578947360 0.156758750
0.578808130 0.328652010 0.157035850
0.328565000 0.579178610 0.156379700
0.829449870 0.327908980 0.157220770
0.327083510 0.831055610 0.156646550
0.078134680 0.079391380 0.157749330
0.077954880 0.829485810 0.157272020
0.828291720 0.079034200 0.157787590
0.411605160 0.412031100 0.235462930
0.411698090 0.161242600 0.237080930
0.159706860 0.412756180 0.236292840
0.662014090 0.161759230 0.236801220
0.160826480 0.664001120 0.234581020
0.911135070 0.912449350 0.236983210
0.909709860 0.663216820 0.235611880
0.661253860 0.912487040 0.236950230
0.161406850 0.161798100 0.237037340
0.911132940 0.412137410 0.236630070
0.911658130 0.161895170 0.237020370
0.663961530 0.411861850 0.235281330
0.411362000 0.912852920 0.236672440
0.411898910 0.666041740 0.234104120
0.161537330 0.912816280 0.236670350
0.661565370 0.662545770 0.236540940
0.537093770 0.410549690 0.319386650
0.452897490 0.560975670 0.301713280
0.250696480 0.505281610 0.327091810
0.104028710 0.635592150 0.325971500
0.437336670 0.483080630 0.313814390
0.151568400 0.533881980 0.321912350
0.595838020 0.380247450 0.384707380
0.339376050 0.509942560 0.397461360
0.478956550 0.404887740 0.411876630
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 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66097063 0.66306430 0.00059066
0.41113553 0.91302316 0.00046930
0.41105872 0.66310928 0.00043433
0.16086186 0.91313548 0.00065954
0.91107459 0.41286389 0.00062235
0.91131276 0.16269938 0.00094024
0.66122460 0.41283340 0.00057984
0.16115675 0.16315791 0.00078289
0.91096374 0.91302082 0.00082767
0.91069348 0.66315236 0.00048727
0.66101109 0.91285951 0.00071859
0.16086667 0.66308722 0.00036824
0.66119795 0.16262310 0.00081610
0.41121214 0.41276747 0.00049196
0.41114527 0.16281182 0.00094123
0.16108538 0.41282998 0.00058146
0.74459458 0.74591524 0.07974780
0.74500375 0.49571292 0.07952351
0.49464071 0.74631141 0.07947575
0.99473464 0.49594029 0.07949977
0.49475311 0.99592274 0.07991136
0.24509858 0.24650945 0.08012266
0.24463651 0.99669165 0.07953312
0.99531643 0.24603878 0.07993931
0.49478907 0.49587575 0.07926310
0.24450441 0.74607778 0.07929156
0.24475106 0.49585914 0.07932733
0.99457086 0.74580965 0.07952027
0.74492050 0.24565681 0.07973102
0.74451644 0.99591495 0.07996443
0.49464151 0.24604983 0.07986558
0.99482399 0.99579387 0.08005677
0.32875786 0.32935303 0.15789735
0.07794909 0.57883574 0.15675123
0.07864378 0.32900137 0.15779066
0.82816918 0.57850494 0.15721987
0.57806769 0.07910531 0.15783737
0.57801235 0.82928652 0.15754825
0.32799248 0.07953323 0.15773156
0.82789902 0.82959386 0.15741302
0.57885290 0.57894736 0.15675875
0.57880813 0.32865201 0.15703585
0.32856500 0.57917861 0.15637970
0.82944987 0.32790898 0.15722077
0.32708351 0.83105561 0.15664655
0.07813468 0.07939138 0.15774933
0.07795488 0.82948581 0.15727202
0.82829172 0.07903420 0.15778759
0.41160516 0.41203110 0.23546293
0.41169809 0.16124260 0.23708093
0.15970686 0.41275618 0.23629284
0.66201409 0.16175923 0.23680122
0.16082648 0.66400112 0.23458102
0.91113507 0.91244935 0.23698321
0.90970986 0.66321682 0.23561188
0.66125386 0.91248704 0.23695023
0.16140685 0.16179810 0.23703734
0.91113294 0.41213741 0.23663007
0.91165813 0.16189517 0.23702037
0.66396153 0.41186185 0.23528133
0.41136200 0.91285292 0.23667244
0.41189891 0.66604174 0.23410412
0.16153733 0.91281628 0.23667035
0.66156537 0.66254577 0.23654094
0.53709377 0.41054969 0.31938665
0.45289749 0.56097567 0.30171328
0.25069648 0.50528161 0.32709181
0.10402871 0.63559215 0.32597150
0.43733667 0.48308063 0.31381439
0.15156840 0.53388198 0.32191235
0.59583802 0.38024745 0.38470738
0.33937605 0.50994256 0.39746136
0.47895655 0.40488774 0.41187663
position of ions in cartesian coordinates (Angst):
11.00377808 6.36643608 0.01716010
9.61951579 8.76642520 0.01363430
8.23327927 6.36686796 0.01261833
6.84537948 8.76750364 0.01916123
12.38968218 3.96412771 0.01808077
11.00554846 1.56216404 0.02731624
9.61945151 3.96383496 0.01684575
2.69118624 1.56656663 0.02274484
15.16104779 8.76640273 0.02404581
13.77291830 6.36728159 0.01415637
12.38895374 8.76485390 0.02087677
5.45930295 6.36665615 0.01069826
8.23212792 1.56143163 0.02370967
6.84722309 3.96320193 0.01429262
5.46086523 1.56324363 0.02734500
4.07443944 3.96380212 0.01689282
12.39018837 7.16193240 2.31686591
11.00774091 4.75960569 2.31034975
9.62117116 7.16573624 2.30896220
13.77774253 4.76178880 2.30966004
11.00612509 9.56238854 2.32161773
4.08389589 2.36686948 2.32775650
8.23736997 9.56977126 2.31062894
12.39887642 2.36235033 2.32242974
8.23453862 4.76116911 2.30278421
6.84664010 7.16349304 2.30361104
5.46230034 4.76100963 2.30465025
15.16106485 7.16091858 2.31025562
9.62064456 2.35868283 2.31637841
13.77518276 9.56231374 2.32315954
6.84800531 2.36245642 2.32028771
16.54964613 9.56115119 2.32584224
5.47065708 3.16229514 4.58729881
4.07296029 5.55771249 4.55400126
2.69571808 3.15891866 4.58419921
12.38874102 5.55453630 4.56761638
6.84749448 0.75953252 4.58555625
11.00547244 7.96242479 4.57715661
4.07730799 0.76364121 4.58248221
13.77764449 7.96537573 4.57322785
9.62704909 5.55878421 4.55421973
8.23905314 3.15556427 4.56227016
6.85341430 5.56100456 4.54320742
11.01377390 3.14843004 4.56764253
8.23325655 7.97941077 4.55096005
1.30637341 0.76227923 4.58299847
5.46249044 7.96433828 4.56913146
9.62130887 0.75884976 4.58411002
6.84749843 3.95613165 6.84076597
5.45829540 1.54817671 6.88777277
4.05874682 3.96309353 6.86487686
8.23638757 1.55313715 6.87964652
5.46392353 6.37543099 6.81514436
15.15977939 8.76091574 6.88493377
13.76237033 6.36790050 6.84509333
12.38958054 8.76127762 6.88397562
2.68642104 1.55351036 6.88650638
12.38630189 3.95715239 6.87467420
11.00491944 1.55444238 6.88601336
9.64440983 3.95450659 6.83549005
9.62108292 8.76479063 6.87590515
8.25885032 6.39502408 6.80128926
6.85109888 8.76443883 6.87584443
11.00749746 6.36145739 6.87208476
8.23056588 3.94190783 9.27895243
8.13096901 5.38622837 8.76549841
5.58044960 4.85147982 9.50280591
4.67672869 6.10266123 9.47025820
7.52664056 4.63831630 9.11706484
4.63997127 5.12608732 9.35233010
8.71387852 3.65095977 11.17667716
6.58946879 4.89623210 11.54721104
7.55461765 3.88754441 11.96600940
--------------------------------------------------------------------------------------------------------
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 : 8992
total energy-change (2. order) : 0.4223960E+04 (-0.2538285E+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 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14412.191749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003030 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65531167
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -403211.41870553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.65956169
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00121497
eigenvalues EBANDS = 2467.91696475
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.96040609 eV
energy without entropy = 4223.95919112 energy(sigma->0) = 4223.96000110
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4328541E+04 (-0.3923932E+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 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14412.191749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003030 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65531167
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -403211.41870553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.65956169
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00210681
eigenvalues EBANDS = -1860.62528468
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.58095149 eV
energy without entropy = -104.58305830 energy(sigma->0) = -104.58165376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3225325E+03 (-0.3013631E+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 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14412.191749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003030 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65531167
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -403211.41870553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.65956169
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01083933
eigenvalues EBANDS = -2183.16647396
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.11340825 eV
energy without entropy = -427.12424758 energy(sigma->0) = -427.11702136
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10664
total energy-change (2. order) :-0.8465910E+01 (-0.8365701E+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 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14412.191749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003030 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65531167
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -403211.41870553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.65956169
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01219568
eigenvalues EBANDS = -2191.63374028
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.57931822 eV
energy without entropy = -435.59151390 energy(sigma->0) = -435.58338345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11232
total energy-change (2. order) :-0.3045038E+00 (-0.3036722E+00)
number of electron 674.0000009 magnetization 69.8755887
augmentation part 188.3355057 magnetization 53.5915277
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14412.191749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003030 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99988E+01 rms(broyden)= 0.99984E+01
rms(prec ) = 0.10074E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65531167
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -403211.41870553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.65956169
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01222415
eigenvalues EBANDS = -2191.93827255
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.88382203 eV
energy without entropy = -435.89604617 energy(sigma->0) = -435.88789674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9706
total energy-change (2. order) : 0.4677008E+02 (-0.1111870E+02)
number of electron 674.0000009 magnetization 67.1741211
augmentation part 199.3395596 magnetization 50.4073365
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.802021 electrons x Angstroem
Tr[quadrupol] -14399.276127
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018818 eV
added-field ion interaction 11.540825 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73358E+01 rms(broyden)= 0.73351E+01
rms(prec ) = 0.78662E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9017
0.9017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.17428914
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402375.64605678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99285796
PAW double counting = 52113.70258548 -50405.66588267
entropy T*S EENTRO = 0.01251373
eigenvalues EBANDS = -2906.97818157
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.11373987 eV
energy without entropy = -389.12625360 energy(sigma->0) = -389.11791112
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11331
total energy-change (2. order) :-0.4184469E+03 (-0.4508485E+02)
number of electron 674.0000008 magnetization 65.6544027
augmentation part 181.2147440 magnetization 46.8214439
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -6.517368 electrons x Angstroem
Tr[quadrupol] -14405.855515
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.242632 eV
added-field ion interaction -346.571643 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14936E+02 rms(broyden)= 0.14936E+02
rms(prec ) = 0.20227E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6038
1.0594 0.1481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1005.83800650
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -403188.87917778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.23662686
PAW double counting = 56044.85803700 -54369.42791928
entropy T*S EENTRO = 0.00307920
eigenvalues EBANDS = -2112.48339516
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -807.56060783 eV
energy without entropy = -807.56368703 energy(sigma->0) = -807.56163423
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10016
total energy-change (2. order) : 0.3083917E+03 (-0.1180136E+02)
number of electron 674.0000009 magnetization 62.8008036
augmentation part 195.8595564 magnetization 50.6825889
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 2.471704 electrons x Angstroem
Tr[quadrupol] -14413.912154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.178727 eV
added-field ion interaction 109.313057 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91732E+01 rms(broyden)= 0.91729E+01
rms(prec ) = 0.10331E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6273
1.3985 0.3247 0.1588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1462.78661094
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402904.54052454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.13417082
PAW double counting = 57999.84555206 -56348.95251838
entropy T*S EENTRO = -0.01572104
eigenvalues EBANDS = -2520.72061133
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -499.16890663 eV
energy without entropy = -499.15318560 energy(sigma->0) = -499.16366629
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10178
total energy-change (2. order) : 0.8180518E+02 (-0.6697113E+01)
number of electron 674.0000009 magnetization 60.3038653
augmentation part 200.7030413 magnetization 49.0531600
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.193447 electrons x Angstroem
Tr[quadrupol] -14390.693526
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001095 eV
added-field ion interaction -6.823818 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56896E+01 rms(broyden)= 0.56895E+01
rms(prec ) = 0.75300E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7107
1.6958 0.6472 0.3794 0.1203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.82736829
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402268.28997559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.71496744
PAW double counting = 60840.88718137 -59220.34207322
entropy T*S EENTRO = -0.02076264
eigenvalues EBANDS = -2933.43456364
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36372315 eV
energy without entropy = -417.34296052 energy(sigma->0) = -417.35680228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10333
total energy-change (2. order) : 0.1519347E+02 (-0.4284083E+01)
number of electron 674.0000009 magnetization 58.5701302
augmentation part 199.6262202 magnetization 44.6250680
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -2.790800 electrons x Angstroem
Tr[quadrupol] -14420.865658
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.227853 eV
added-field ion interaction -98.445366 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46408E+01 rms(broyden)= 0.46404E+01
rms(prec ) = 0.68010E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6901
1.8027 0.6392 0.5361 0.3479 0.1244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1254.97906199
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -403015.53663719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.42958683
PAW double counting = 61346.13177412 -59718.11770704
entropy T*S EENTRO = 0.00009225
eigenvalues EBANDS = -2088.35055473
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.17024893 eV
energy without entropy = -402.17034118 energy(sigma->0) = -402.17027968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10314
total energy-change (2. order) : 0.1703546E+02 (-0.2495183E+01)
number of electron 674.0000009 magnetization 56.8874090
augmentation part 199.2590128 magnetization 39.8246753
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -1.313653 electrons x Angstroem
Tr[quadrupol] -14435.684889
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.050485 eV
added-field ion interaction -58.097362 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42762E+01 rms(broyden)= 0.42759E+01
rms(prec ) = 0.52697E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6682
2.0866 0.6996 0.4417 0.4417 0.1259 0.2137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.50443475
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -403297.49322830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.38934807
PAW double counting = 61765.95092946 -60138.86056903
entropy T*S EENTRO = -0.02485953
eigenvalues EBANDS = -1832.89497758
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.13478733 eV
energy without entropy = -385.10992780 energy(sigma->0) = -385.12650082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10016
total energy-change (2. order) : 0.1118755E+02 (-0.8174839E+00)
number of electron 674.0000009 magnetization 55.7750699
augmentation part 200.4132841 magnetization 39.2104084
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.437241 electrons x Angstroem
Tr[quadrupol] -14428.055821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005593 eV
added-field ion interaction -19.337335 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29809E+01 rms(broyden)= 0.29803E+01
rms(prec ) = 0.38142E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6383
2.0928 0.4418 0.4418 0.5697 0.5263 0.1251 0.2704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.30935389
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -403092.76002433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.64444846
PAW double counting = 62453.83040526 -60835.62635329
entropy T*S EENTRO = 0.00092456
eigenvalues EBANDS = -2054.64012958
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.94724018 eV
energy without entropy = -373.94816474 energy(sigma->0) = -373.94754837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10154
total energy-change (2. order) : 0.1645948E+00 (-0.3646793E+00)
number of electron 674.0000009 magnetization 55.1202664
augmentation part 200.8314350 magnetization 39.4589425
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.034695 electrons x Angstroem
Tr[quadrupol] -14421.246361
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction -1.016842 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22988E+01 rms(broyden)= 0.22987E+01
rms(prec ) = 0.28936E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6007
2.0886 0.4919 0.4919 0.5088 0.5088 0.1253 0.3652 0.2252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.63540459
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402939.48874255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.19337175
PAW double counting = 62419.60790969 -60802.19389929
entropy T*S EENTRO = -0.00403506
eigenvalues EBANDS = -2222.82678933
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.78264536 eV
energy without entropy = -373.77861031 energy(sigma->0) = -373.78130034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10113
total energy-change (2. order) : 0.1409936E+01 (-0.1289051E+00)
number of electron 674.0000009 magnetization 53.7913714
augmentation part 200.9374376 magnetization 37.9964085
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.057087 electrons x Angstroem
Tr[quadrupol] -14418.140833
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000095 eV
added-field ion interaction 2.184055 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15169E+01 rms(broyden)= 0.15168E+01
rms(prec ) = 0.17965E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6139
2.0857 0.6809 0.6809 0.5309 0.5309 0.4478 0.1252 0.2437 0.1990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.83624067
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402869.62338092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.06664389
PAW double counting = 62394.63929326 -60777.11629723
entropy T*S EENTRO = -0.01488199
eigenvalues EBANDS = -2293.45446155
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.37270904 eV
energy without entropy = -372.35782705 energy(sigma->0) = -372.36774838
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10410
total energy-change (2. order) :-0.3524355E+01 (-0.1270504E+00)
number of electron 674.0000009 magnetization 51.9890556
augmentation part 201.0723048 magnetization 36.3430665
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.242385 electrons x Angstroem
Tr[quadrupol] -14412.670129
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001719 eV
added-field ion interaction 7.103759 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11424E+01 rms(broyden)= 0.11424E+01
rms(prec ) = 0.11778E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6283
2.0780 0.9109 0.9109 0.5530 0.5530 0.3828 0.1252 0.2810 0.2810 0.2069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.75432154
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402761.80548958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.68446177
PAW double counting = 62385.90283180 -60768.22663001
entropy T*S EENTRO = -0.01259166
eigenvalues EBANDS = -2406.48810262
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.89706394 eV
energy without entropy = -375.88447228 energy(sigma->0) = -375.89286672
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10419
total energy-change (2. order) :-0.5013611E+01 (-0.1087787E+00)
number of electron 674.0000009 magnetization 48.7156778
augmentation part 201.1166956 magnetization 33.2800511
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.439905 electrons x Angstroem
Tr[quadrupol] -14409.419400
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005661 eV
added-field ion interaction 26.017694 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10762E+01 rms(broyden)= 0.10761E+01
rms(prec ) = 0.11997E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6710
2.0128 1.1938 1.1938 0.6293 0.6293 0.4186 0.4186 0.1252 0.3116 0.2558
0.1920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.66431414
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402690.94725873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.32846913
PAW double counting = 62370.98321876 -60752.52123331
entropy T*S EENTRO = -0.00551309
eigenvalues EBANDS = -2498.70680676
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.91067502 eV
energy without entropy = -380.90516193 energy(sigma->0) = -380.90883732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11579
total energy-change (2. order) :-0.7198301E+01 (-0.2443194E+00)
number of electron 674.0000009 magnetization 46.2617739
augmentation part 200.7894705 magnetization 31.8111126
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.674760 electrons x Angstroem
Tr[quadrupol] -14408.202761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013320 eV
added-field ion interaction 47.960803 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10207E+01 rms(broyden)= 0.10207E+01
rms(prec ) = 0.11028E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6714
1.7846 1.7846 0.6519 0.6519 0.8861 0.7222 0.3780 0.3780 0.1252 0.2656
0.2375 0.1910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.59976474
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402670.93333991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.20062170
PAW double counting = 62319.76733456 -60698.94290110
entropy T*S EENTRO = -0.00018148
eigenvalues EBANDS = -2546.09440980
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.10897645 eV
energy without entropy = -388.10879497 energy(sigma->0) = -388.10891595
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10783
total energy-change (2. order) :-0.3264804E+01 (-0.1090848E+00)
number of electron 674.0000009 magnetization 44.6422409
augmentation part 200.6149410 magnetization 30.5873916
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.788381 electrons x Angstroem
Tr[quadrupol] -14407.628647
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018183 eV
added-field ion interaction 56.036747 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70092E+00 rms(broyden)= 0.70090E+00
rms(prec ) = 0.73682E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6787
1.9295 1.9295 0.8409 0.8409 0.6518 0.6518 0.4218 0.4218 0.1252 0.3275
0.2461 0.2461 0.1904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.67084571
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402669.19044175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.15600275
PAW double counting = 62289.46710766 -60667.39126197
entropy T*S EENTRO = -0.00586145
eigenvalues EBANDS = -2558.37430661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.37378081 eV
energy without entropy = -391.36791937 energy(sigma->0) = -391.37182700
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10332
total energy-change (2. order) :-0.2631472E+01 (-0.3884745E-01)
number of electron 674.0000009 magnetization 42.5267460
augmentation part 200.5821000 magnetization 28.9482878
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.774007 electrons x Angstroem
Tr[quadrupol] -14406.968996
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017526 eV
added-field ion interaction 52.705743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73708E+00 rms(broyden)= 0.73707E+00
rms(prec ) = 0.82862E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6862
2.0576 2.0576 0.7832 0.7832 0.6913 0.6913 0.5200 0.5200 0.4058 0.1252
0.2919 0.2617 0.2273 0.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.34049833
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402664.97511937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.19210465
PAW double counting = 62289.52785321 -60667.40375147
entropy T*S EENTRO = -0.00898243
eigenvalues EBANDS = -2559.97199091
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.00525315 eV
energy without entropy = -393.99627072 energy(sigma->0) = -394.00225901
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11172
total energy-change (2. order) :-0.2698519E+01 (-0.5840148E-01)
number of electron 674.0000009 magnetization 38.9183374
augmentation part 200.5318084 magnetization 26.0663280
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.711224 electrons x Angstroem
Tr[quadrupol] -14406.976521
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014798 eV
added-field ion interaction 48.430605 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80452E+00 rms(broyden)= 0.80451E+00
rms(prec ) = 0.95848E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7317
2.3087 2.3087 1.0775 1.0775 0.7511 0.6178 0.6178 0.4152 0.4152 0.1252
0.3414 0.2697 0.1901 0.2412 0.2184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.06808777
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402673.18643484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.31903724
PAW double counting = 62280.17859979 -60657.98130180
entropy T*S EENTRO = -0.01109894
eigenvalues EBANDS = -2548.38479613
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.70377207 eV
energy without entropy = -396.69267313 energy(sigma->0) = -396.70007242
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12206
total energy-change (2. order) :-0.3446313E+01 (-0.1255326E+00)
number of electron 674.0000009 magnetization 33.9731737
augmentation part 200.4307374 magnetization 22.3221566
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.601310 electrons x Angstroem
Tr[quadrupol] -14407.646592
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010578 eV
added-field ion interaction 28.387474 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74594E+00 rms(broyden)= 0.74592E+00
rms(prec ) = 0.89975E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7738
2.6472 2.6472 1.2220 1.2220 0.7637 0.6189 0.6189 0.4827 0.4150 0.4150
0.1252 0.3181 0.2481 0.2438 0.1904 0.2031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.02917766
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402707.85109842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.87305152
PAW double counting = 62232.01257554 -60609.34034402
entropy T*S EENTRO = -0.01623294
eigenvalues EBANDS = -2495.15134958
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.15008540 eV
energy without entropy = -400.13385246 energy(sigma->0) = -400.14467442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12754
total energy-change (2. order) :-0.3839914E+01 (-0.1824682E+00)
number of electron 674.0000009 magnetization 27.6779809
augmentation part 200.2187410 magnetization 17.8130284
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.362425 electrons x Angstroem
Tr[quadrupol] -14410.446714
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003843 eV
added-field ion interaction 16.028547 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54871E+00 rms(broyden)= 0.54869E+00
rms(prec ) = 0.63456E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8720
4.5485 2.3039 1.3557 1.3557 0.6321 0.6321 0.7332 0.7332 0.4245 0.4245
0.3781 0.1252 0.2969 0.2577 0.2337 0.1907 0.1985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.67698612
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402773.59577770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.99604583
PAW double counting = 62138.56462998 -60515.00368833
entropy T*S EENTRO = -0.01714549
eigenvalues EBANDS = -2418.90518444
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.98999920 eV
energy without entropy = -403.97285371 energy(sigma->0) = -403.98428403
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13139
total energy-change (2. order) :-0.4646425E+01 (-0.2209872E+00)
number of electron 674.0000009 magnetization 25.0425611
augmentation part 199.9930172 magnetization 17.5587049
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.010125 electrons x Angstroem
Tr[quadrupol] -14414.354427
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.417578 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54891E+00 rms(broyden)= 0.54889E+00
rms(prec ) = 0.61841E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8824
5.2052 2.3236 1.3969 1.3969 0.6363 0.6363 0.7203 0.7203 0.4224 0.4224
0.4216 0.1252 0.2911 0.2911 0.2412 0.2412 0.1904 0.2004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.23470038
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402853.51486151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.34532057
PAW double counting = 62019.45780945 -60395.30363748
entropy T*S EENTRO = -0.02296257
eigenvalues EBANDS = -2324.12692791
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.63642424 eV
energy without entropy = -408.61346167 energy(sigma->0) = -408.62877005
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11515
total energy-change (2. order) :-0.1645079E+01 (-0.4066602E-01)
number of electron 674.0000009 magnetization 23.4553236
augmentation part 199.9130856 magnetization 17.1130819
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.156840 electrons x Angstroem
Tr[quadrupol] -14416.020012
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000720 eV
added-field ion interaction -12.551731 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50431E+00 rms(broyden)= 0.50430E+00
rms(prec ) = 0.55294E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8562
5.3698 2.3449 1.4131 1.4131 0.6387 0.6387 0.6986 0.6986 0.4246 0.4246
0.4280 0.1252 0.3003 0.3003 0.2423 0.2423 0.2047 0.1898 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.09983059
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402890.01758296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.94191812
PAW double counting = 61963.78573389 -60339.49430401
entropy T*S EENTRO = -0.02553023
eigenvalues EBANDS = -2275.86570356
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.28150333 eV
energy without entropy = -410.25597310 energy(sigma->0) = -410.27299325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10940
total energy-change (2. order) :-0.1005269E+01 (-0.1611675E-01)
number of electron 674.0000009 magnetization 23.2822287
augmentation part 199.5011228 magnetization 16.7680797
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.332710 electrons x Angstroem
Tr[quadrupol] -14417.597809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003238 eV
added-field ion interaction -14.714377 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76858E+00 rms(broyden)= 0.76758E+00
rms(prec ) = 0.87650E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8136
5.3695 2.3474 1.4127 1.4127 0.6389 0.6389 0.6961 0.6961 0.4241 0.4241
0.4289 0.1252 0.2993 0.2993 0.2420 0.2420 0.2048 0.1898 0.1686 0.0110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.93466575
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402912.86820236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.15713188
PAW double counting = 61927.69837860 -60303.36219107
entropy T*S EENTRO = -0.02364794
eigenvalues EBANDS = -2251.11704161
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.28677191 eV
energy without entropy = -411.26312397 energy(sigma->0) = -411.27888927
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10567
total energy-change (2. order) : 0.5663509E+00 (-0.3901841E-02)
number of electron 674.0000009 magnetization 20.3303592
augmentation part 199.5555704 magnetization 13.9592591
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.339230 electrons x Angstroem
Tr[quadrupol] -14417.748668
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003367 eV
added-field ion interaction -8.929920 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72077E+00 rms(broyden)= 0.72075E+00
rms(prec ) = 0.83474E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8808
6.1334 2.3047 1.4233 1.4233 0.7429 0.7429 0.7345 0.7345 0.6285 0.6285
0.4291 0.4291 0.3829 0.1252 0.3230 0.2605 0.2605 0.2351 0.1905 0.1995
0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.71899486
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402906.95829927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.76121868
PAW double counting = 61914.03356074 -60289.64542387
entropy T*S EENTRO = -0.02853021
eigenvalues EBANDS = -2262.89607677
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.72042101 eV
energy without entropy = -410.69189080 energy(sigma->0) = -410.71091094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14099
total energy-change (2. order) :-0.1435676E+01 (-0.6473284E-01)
number of electron 674.0000009 magnetization 19.5490210
augmentation part 199.9744407 magnetization 15.5087166
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.221115 electrons x Angstroem
Tr[quadrupol] -14417.517923
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001430 eV
added-field ion interaction -3.841494 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58082E+00 rms(broyden)= 0.57979E+00
rms(prec ) = 0.59937E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8382
6.1024 2.2986 1.4182 1.4182 0.7054 0.7054 0.7347 0.7347 0.6289 0.6289
0.4301 0.4301 0.3831 0.1252 0.3268 0.2615 0.2615 0.2349 0.1905 0.1995
0.1658 0.0565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.80935690
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402877.82713507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.60637572
PAW double counting = 61851.49725043 -60227.19124073
entropy T*S EENTRO = -0.01973786
eigenvalues EBANDS = -2297.32510135
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.15609713 eV
energy without entropy = -412.13635927 energy(sigma->0) = -412.14951784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10716
total energy-change (2. order) :-0.9078732E+00 (-0.2869026E-02)
number of electron 674.0000009 magnetization 20.1975650
augmentation part 199.9717078 magnetization 16.5163452
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.233067 electrons x Angstroem
Tr[quadrupol] -14417.803377
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001589 eV
added-field ion interaction -3.353761 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57079E+00 rms(broyden)= 0.57075E+00
rms(prec ) = 0.58600E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8274
6.0702 2.2899 1.4044 1.4044 0.6083 0.6691 0.6691 0.7338 0.7338 0.6267
0.6267 0.4326 0.4326 0.3807 0.3283 0.1252 0.2593 0.2593 0.2356 0.2012
0.1901 0.1743 0.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.29693116
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402878.20905958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.75046759
PAW double counting = 61836.54205867 -60212.21596838
entropy T*S EENTRO = -0.01728830
eigenvalues EBANDS = -2297.50524631
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.06397032 eV
energy without entropy = -413.04668202 energy(sigma->0) = -413.05820755
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10317
total energy-change (2. order) : 0.4484617E-01 (-0.1081678E-02)
number of electron 674.0000009 magnetization 19.8130666
augmentation part 199.9719205 magnetization 15.8249351
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.235523 electrons x Angstroem
Tr[quadrupol] -14417.798156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001623 eV
added-field ion interaction -2.686393 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56651E+00 rms(broyden)= 0.56651E+00
rms(prec ) = 0.58226E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8159
6.1618 2.2783 1.4106 1.4106 0.6243 0.6243 0.7311 0.7311 0.6319 0.6319
0.5533 0.5533 0.4348 0.4348 0.3733 0.3441 0.1252 0.2618 0.2618 0.2350
0.2145 0.1908 0.1970 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.96426603
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402881.23540406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.74888449
PAW double counting = 61845.09846961 -60220.79121396
entropy T*S EENTRO = -0.01918992
eigenvalues EBANDS = -2295.07907117
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.01912415 eV
energy without entropy = -412.99993423 energy(sigma->0) = -413.01272751
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10355
total energy-change (2. order) :-0.7573695E-01 (-0.3115064E-03)
number of electron 674.0000009 magnetization 16.1573835
augmentation part 199.9732064 magnetization 12.3451923
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.229729 electrons x Angstroem
Tr[quadrupol] -14417.768174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001544 eV
added-field ion interaction -2.620304 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57028E+00 rms(broyden)= 0.57028E+00
rms(prec ) = 0.58654E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8890
6.7994 2.2291 1.5247 1.5247 1.4252 1.4252 0.6597 0.6597 0.7051 0.7051
0.5339 0.5339 0.4500 0.4500 0.3661 0.3661 0.1252 0.2628 0.2628 0.2476
0.2334 0.1984 0.1908 0.1833 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.03043380
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402878.45819916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.69478503
PAW double counting = 61844.13777810 -60219.84332889
entropy T*S EENTRO = -0.01765622
eigenvalues EBANDS = -2297.93280860
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.09486111 eV
energy without entropy = -413.07720488 energy(sigma->0) = -413.08897570
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15346
total energy-change (2. order) :-0.5609530E+00 (-0.1569897E-01)
number of electron 674.0000009 magnetization 9.5789815
augmentation part 199.9984801 magnetization 7.1545685
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.201398 electrons x Angstroem
Tr[quadrupol] -14417.735775
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001187 eV
added-field ion interaction -2.297158 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54822E+00 rms(broyden)= 0.54822E+00
rms(prec ) = 0.56599E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0349
9.4506 2.2091 2.2091 2.1829 1.4375 1.4375 0.7257 0.7257 0.6175 0.6175
0.6969 0.6969 0.4388 0.4388 0.4079 0.3708 0.3708 0.1252 0.2721 0.2721
0.2442 0.2352 0.1906 0.1986 0.1654 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.35393680
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402858.86285174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.31425695
PAW double counting = 61836.11202932 -60211.96076245
entropy T*S EENTRO = -0.00190240
eigenvalues EBANDS = -2317.90465545
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.65581415 eV
energy without entropy = -413.65391176 energy(sigma->0) = -413.65518002
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16563
total energy-change (2. order) :-0.6828012E+00 (-0.3003455E-01)
number of electron 674.0000009 magnetization 8.0798014
augmentation part 200.0415380 magnetization 6.7141197
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.188267 electrons x Angstroem
Tr[quadrupol] -14418.371354
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001037 eV
added-field ion interaction -2.147388 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42717E+00 rms(broyden)= 0.42716E+00
rms(prec ) = 0.44367E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1086
12.0066 2.1302 2.1302 2.0764 1.5207 1.5207 0.7564 0.7564 0.6266 0.6266
0.7226 0.7226 0.4511 0.4511 0.4742 0.3803 0.3803 0.3376 0.1252 0.2691
0.2691 0.2390 0.2357 0.1907 0.1984 0.1655 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.50385685
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402838.11105618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.86218055
PAW double counting = 61810.33669649 -60186.30767613
entropy T*S EENTRO = 0.01056645
eigenvalues EBANDS = -2338.92731817
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.33861531 eV
energy without entropy = -414.34918176 energy(sigma->0) = -414.34213746
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14889
total energy-change (2. order) :-0.3126256E+00 (-0.6811470E-02)
number of electron 674.0000009 magnetization 6.2438107
augmentation part 200.0242072 magnetization 5.1060655
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.253032 electrons x Angstroem
Tr[quadrupol] -14419.314438
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001873 eV
added-field ion interaction -14.210310 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34592E+00 rms(broyden)= 0.34592E+00
rms(prec ) = 0.35788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2303
15.1807 2.2193 2.2193 2.0687 1.6324 1.6324 1.0241 1.0241 0.6394 0.6394
0.6560 0.6560 0.5470 0.4734 0.4734 0.4395 0.3748 0.3748 0.1252 0.3031
0.2818 0.2668 0.2380 0.2361 0.1907 0.1985 0.1658 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.44009850
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402851.10384107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.34054172
PAW double counting = 61847.90650819 -60224.45954126
entropy T*S EENTRO = 0.00771465
eigenvalues EBANDS = -2313.07685650
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.65124094 eV
energy without entropy = -414.65895559 energy(sigma->0) = -414.65381249
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15347
total energy-change (2. order) :-0.5154633E+00 (-0.1066194E-01)
number of electron 674.0000009 magnetization 3.3236472
augmentation part 200.0248114 magnetization 2.5065211
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.500637 electrons x Angstroem
Tr[quadrupol] -14421.683043
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007332 eV
added-field ion interaction -19.153657 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29474E+00 rms(broyden)= 0.29473E+00
rms(prec ) = 0.30946E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3303
18.4941 2.1889 2.1889 2.0190 1.7530 1.7530 1.1581 1.1581 0.6422 0.6422
0.6515 0.6515 0.5118 0.5118 0.4878 0.4878 0.3968 0.3675 0.3675 0.1252
0.2810 0.2728 0.2728 0.2361 0.2361 0.1907 0.1985 0.1658 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.49129189
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402879.65284217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.54020788
PAW double counting = 61853.08870307 -60230.29448460
entropy T*S EENTRO = 0.00639754
eigenvalues EBANDS = -2278.64011267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.16670422 eV
energy without entropy = -415.17310176 energy(sigma->0) = -415.16883674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15133
total energy-change (2. order) :-0.1510012E+00 (-0.7063614E-02)
number of electron 674.0000009 magnetization 2.4344066
augmentation part 200.0912567 magnetization 2.1482246
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.611349 electrons x Angstroem
Tr[quadrupol] -14422.876094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010934 eV
added-field ion interaction -37.981557 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23455E+00 rms(broyden)= 0.23454E+00
rms(prec ) = 0.25591E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3677
20.1577 2.1725 2.1725 2.0323 2.0323 1.6292 1.2107 1.2107 0.7043 0.7043
0.6368 0.6368 0.6137 0.6137 0.4640 0.4640 0.4180 0.3724 0.3724 0.1252
0.3011 0.2720 0.2720 0.2488 0.2353 0.2353 0.1907 0.1985 0.1658 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.65979041
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402890.54587751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.12272779
PAW double counting = 61842.61297396 -60220.37647689
entropy T*S EENTRO = 0.00263175
eigenvalues EBANDS = -2248.08760978
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.31770545 eV
energy without entropy = -415.32033720 energy(sigma->0) = -415.31858270
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12426
total energy-change (2. order) :-0.8636599E-01 (-0.1781162E-02)
number of electron 674.0000009 magnetization 2.2133128
augmentation part 200.1117653 magnetization 2.0971281
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.682908 electrons x Angstroem
Tr[quadrupol] -14423.662773
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013643 eV
added-field ion interaction -28.164629 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18868E+00 rms(broyden)= 0.18868E+00
rms(prec ) = 0.20013E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3634
20.7343 2.1597 2.1597 2.2259 2.2259 1.4548 1.2277 1.2277 0.7704 0.7704
0.6377 0.6377 0.6134 0.6134 0.4641 0.4641 0.4284 0.3716 0.3716 0.1252
0.3410 0.2827 0.2827 0.2692 0.2365 0.2365 0.1907 0.1985 0.2093 0.1658
0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.47400899
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402887.11724216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.88840324
PAW double counting = 61863.82917330 -60242.00109306
entropy T*S EENTRO = 0.00151370
eigenvalues EBANDS = -2260.77297029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40407144 eV
energy without entropy = -415.40558514 energy(sigma->0) = -415.40457601
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11223
total energy-change (2. order) :-0.2209498E+00 (-0.9148739E-03)
number of electron 674.0000009 magnetization 1.8400925
augmentation part 200.1195972 magnetization 1.7516152
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.700684 electrons x Angstroem
Tr[quadrupol] -14424.027464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014363 eV
added-field ion interaction -22.626015 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15360E+00 rms(broyden)= 0.15359E+00
rms(prec ) = 0.16254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3769
21.5367 2.4574 2.4574 2.1246 2.1246 1.3371 1.2681 1.2681 0.8588 0.8588
0.6408 0.6408 0.6230 0.6230 0.5178 0.4679 0.4679 0.4268 0.3735 0.3735
0.1252 0.3093 0.2739 0.2739 0.2617 0.2359 0.2359 0.1985 0.1907 0.1659
0.1679 0.1745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.01190336
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402885.56842386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.57236474
PAW double counting = 61875.67684573 -60254.04392577
entropy T*S EENTRO = 0.00127920
eigenvalues EBANDS = -2267.56919945
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.62502121 eV
energy without entropy = -415.62630041 energy(sigma->0) = -415.62544761
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11606
total energy-change (2. order) :-0.2139908E+00 (-0.1228241E-02)
number of electron 674.0000009 magnetization 1.3495583
augmentation part 200.1315387 magnetization 1.3192663
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.717726 electrons x Angstroem
Tr[quadrupol] -14423.507613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015070 eV
added-field ion interaction -40.307691 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12829E+00 rms(broyden)= 0.12828E+00
rms(prec ) = 0.13907E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3966
22.3890 2.6898 2.6898 2.1017 2.1017 1.3165 1.3165 1.2235 1.0065 1.0065
0.6415 0.6415 0.6408 0.6408 0.5305 0.5305 0.4728 0.4728 0.3690 0.3690
0.3656 0.1252 0.2955 0.2714 0.2714 0.2476 0.2350 0.2350 0.1985 0.1907
0.1657 0.1676 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.32952019
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402882.16955923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.24204113
PAW double counting = 61879.56874542 -60258.07794586
entropy T*S EENTRO = 0.00095623
eigenvalues EBANDS = -2253.02690473
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.83901202 eV
energy without entropy = -415.83996825 energy(sigma->0) = -415.83933077
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12513
total energy-change (2. order) :-0.1674814E+00 (-0.2254579E-02)
number of electron 674.0000009 magnetization 1.1766807
augmentation part 200.1533853 magnetization 1.1999098
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.727600 electrons x Angstroem
Tr[quadrupol] -14423.712233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015488 eV
added-field ion interaction -30.007815 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96870E-01 rms(broyden)= 0.96868E-01
rms(prec ) = 0.10909E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4006
22.8172 2.8187 2.8187 2.1145 2.1145 1.2654 1.2654 1.2348 1.2348 1.1689
0.6399 0.6399 0.6523 0.6523 0.5991 0.5991 0.4688 0.4688 0.4016 0.3722
0.3722 0.1252 0.3381 0.2926 0.2717 0.2717 0.2434 0.2351 0.2351 0.1907
0.1985 0.1680 0.1659 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.62897868
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402868.43441298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.88978534
PAW double counting = 61880.03628440 -60258.69273935
entropy T*S EENTRO = 0.00089296
eigenvalues EBANDS = -2276.72941733
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00649346 eV
energy without entropy = -416.00738642 energy(sigma->0) = -416.00679111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11936
total energy-change (2. order) :-0.1023315E+00 (-0.1349697E-02)
number of electron 674.0000009 magnetization 1.1646899
augmentation part 200.1697756 magnetization 1.1769318
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.705782 electrons x Angstroem
Tr[quadrupol] -14422.758284
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014573 eV
added-field ion interaction -37.531103 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74736E-01 rms(broyden)= 0.74734E-01
rms(prec ) = 0.83758E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4050
22.9290 3.6532 2.1234 2.1234 2.1289 2.1289 1.2808 1.2808 1.0947 1.0947
0.6390 0.6390 0.7079 0.7079 0.6364 0.6364 0.4689 0.4689 0.4475 0.3722
0.3722 0.3842 0.1252 0.3013 0.2887 0.2708 0.2708 0.2419 0.2348 0.2348
0.1985 0.1907 0.1658 0.1679 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.10660536
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402852.49300075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.66356886
PAW double counting = 61877.26451216 -60255.95621740
entropy T*S EENTRO = 0.00024616
eigenvalues EBANDS = -2284.98867421
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10882499 eV
energy without entropy = -416.10907115 energy(sigma->0) = -416.10890704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12262
total energy-change (2. order) :-0.2012841E+00 (-0.1552310E-02)
number of electron 674.0000009 magnetization 1.1800936
augmentation part 200.1870362 magnetization 1.1365944
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.647058 electrons x Angstroem
Tr[quadrupol] -14421.889642
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012249 eV
added-field ion interaction -30.547238 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56482E-01 rms(broyden)= 0.56480E-01
rms(prec ) = 0.62242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4047
22.9413 4.1335 2.3081 2.3081 2.1223 2.1223 1.3150 1.3150 1.0056 1.0056
0.8290 0.8290 0.6397 0.6397 0.6250 0.6250 0.4682 0.4682 0.5158 0.4324
0.3703 0.3703 0.1252 0.3409 0.3037 0.2733 0.2733 0.2649 0.2389 0.2346
0.2346 0.1907 0.1985 0.1658 0.1679 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.09279537
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402828.40033255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34435117
PAW double counting = 61873.17886423 -60251.83558990
entropy T*S EENTRO = 0.00021879
eigenvalues EBANDS = -2315.98455105
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.31010911 eV
energy without entropy = -416.31032790 energy(sigma->0) = -416.31018204
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11456
total energy-change (2. order) :-0.1431500E+00 (-0.7684413E-03)
number of electron 674.0000009 magnetization 1.2220275
augmentation part 200.1937221 magnetization 1.1356252
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.605599 electrons x Angstroem
Tr[quadrupol] -14421.035490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010729 eV
added-field ion interaction -28.589977 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55184E-01 rms(broyden)= 0.55183E-01
rms(prec ) = 0.59226E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4004
22.9236 4.6435 2.4114 2.4114 2.1215 2.1215 1.3478 1.3478 1.0630 0.9945
0.9945 0.6402 0.6402 0.7330 0.6347 0.6347 0.5840 0.4696 0.4696 0.4622
0.3688 0.3688 0.3574 0.1252 0.3224 0.2771 0.2771 0.2657 0.2399 0.2345
0.2345 0.1907 0.1985 0.2057 0.1658 0.1679 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.05157524
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402811.24820498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13644512
PAW double counting = 61871.69986940 -60250.31058553
entropy T*S EENTRO = -0.00004724
eigenvalues EBANDS = -2335.07644592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45325907 eV
energy without entropy = -416.45321183 energy(sigma->0) = -416.45324332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11581
total energy-change (2. order) :-0.1096263E+00 (-0.6888296E-03)
number of electron 674.0000009 magnetization 1.1720255
augmentation part 200.1992004 magnetization 1.0397653
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.561831 electrons x Angstroem
Tr[quadrupol] -14420.094011
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009234 eV
added-field ion interaction -26.523693 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49561E-01 rms(broyden)= 0.49560E-01
rms(prec ) = 0.51930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4174
22.9399 5.6267 2.4783 2.4783 2.1219 2.1219 1.3489 1.3489 1.1706 1.1706
1.1419 0.6395 0.6395 0.6575 0.6575 0.6138 0.6138 0.6257 0.4705 0.4705
0.4164 0.3718 0.3718 0.3584 0.1252 0.2877 0.2877 0.2678 0.2678 0.2412
0.2348 0.2348 0.1985 0.1907 0.1658 0.1668 0.1679 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.11935442
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402793.31916989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96671376
PAW double counting = 61874.72956489 -60253.32570144
entropy T*S EENTRO = 0.00026141
eigenvalues EBANDS = -2355.02804339
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56288540 eV
energy without entropy = -416.56314681 energy(sigma->0) = -416.56297254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12076
total energy-change (2. order) :-0.1078789E+00 (-0.9256239E-03)
number of electron 674.0000009 magnetization 0.9805567
augmentation part 200.2063618 magnetization 0.8080390
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.543354 electrons x Angstroem
Tr[quadrupol] -14417.795119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008637 eV
added-field ion interaction -45.105334 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84544E-01 rms(broyden)= 0.84542E-01
rms(prec ) = 0.10644E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4206
22.9939 6.2063 2.4884 2.4884 2.1190 2.1190 1.4493 1.4493 1.2738 1.2738
1.0506 0.7597 0.7597 0.6392 0.6392 0.6293 0.6293 0.6299 0.4696 0.4696
0.4533 0.3713 0.3713 0.3633 0.1252 0.3012 0.3012 0.2736 0.2736 0.2655
0.2397 0.2347 0.2347 0.1985 0.1907 0.1679 0.1671 0.1658 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.53831061
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402768.30923271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78296330
PAW double counting = 61884.57375941 -60263.21849187
entropy T*S EENTRO = 0.00014026
eigenvalues EBANDS = -2361.33234818
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67076435 eV
energy without entropy = -416.67090460 energy(sigma->0) = -416.67081110
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10862
total energy-change (2. order) : 0.5198738E-02 (-0.2328742E-03)
number of electron 674.0000009 magnetization 0.5788385
augmentation part 200.2060237 magnetization 0.4223721
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.539600 electrons x Angstroem
Tr[quadrupol] -14417.037547
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008518 eV
added-field ion interaction -52.843484 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58190E-01 rms(broyden)= 0.58189E-01
rms(prec ) = 0.67531E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4534
23.1742 7.6102 2.4347 2.4347 2.1209 2.1209 2.0851 1.2978 1.2978 1.1938
1.1938 0.8302 0.8302 0.6396 0.6396 0.6338 0.6338 0.5856 0.5856 0.4699
0.4699 0.4342 0.3709 0.3709 0.3593 0.1252 0.3250 0.2844 0.2844 0.2660
0.2660 0.2403 0.2348 0.2348 0.1985 0.1907 0.1679 0.1658 0.1670 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.80027972
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402761.25846511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77187503
PAW double counting = 61887.44381061 -60266.11398117
entropy T*S EENTRO = 0.00041920
eigenvalues EBANDS = -2360.60363872
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66556561 eV
energy without entropy = -416.66598481 energy(sigma->0) = -416.66570534
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11409
total energy-change (2. order) :-0.1204349E+00 (-0.3528594E-03)
number of electron 674.0000009 magnetization 0.3182741
augmentation part 200.2053435 magnetization 0.2271988
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.532673 electrons x Angstroem
Tr[quadrupol] -14416.531665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008301 eV
added-field ion interaction -55.343664 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42554E-01 rms(broyden)= 0.42553E-01
rms(prec ) = 0.44370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4505
23.3380 8.1837 2.4381 2.3125 2.3125 2.1212 2.1212 1.2966 1.2966 1.2249
1.2249 0.8383 0.8383 0.6397 0.6397 0.6387 0.6387 0.6220 0.6220 0.4698
0.4698 0.4340 0.3710 0.3710 0.3749 0.1252 0.3443 0.2986 0.2875 0.2774
0.2668 0.2668 0.2406 0.2347 0.2347 0.1985 0.1907 0.1679 0.1658 0.1670
0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.30031701
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402754.92851678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63689807
PAW double counting = 61893.08057206 -60271.80525533
entropy T*S EENTRO = 0.00020325
eigenvalues EBANDS = -2364.36435357
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78600046 eV
energy without entropy = -416.78620371 energy(sigma->0) = -416.78606821
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.6269014E-01 (-0.1826170E-03)
number of electron 674.0000009 magnetization 0.1742241
augmentation part 200.2033201 magnetization 0.1329313
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.531243 electrons x Angstroem
Tr[quadrupol] -14416.330401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008256 eV
added-field ion interaction -55.195137 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37947E-01 rms(broyden)= 0.37946E-01
rms(prec ) = 0.40134E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4447
23.4424 8.3595 2.4030 2.4030 2.1211 2.1211 1.8370 1.8370 1.3262 1.3262
1.0400 0.9589 0.9589 0.6394 0.6394 0.6901 0.6901 0.6340 0.6340 0.4697
0.4697 0.4920 0.4920 0.3710 0.3710 0.3485 0.3485 0.1252 0.2913 0.2787
0.2742 0.2669 0.2530 0.2400 0.2348 0.2348 0.1985 0.1907 0.1679 0.1658
0.1670 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.44888853
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402752.25484163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57294638
PAW double counting = 61896.57380493 -60275.32342062
entropy T*S EENTRO = 0.00007164
eigenvalues EBANDS = -2367.16027467
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84869060 eV
energy without entropy = -416.84876224 energy(sigma->0) = -416.84871448
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11015
total energy-change (2. order) :-0.3111978E-01 (-0.1482075E-03)
number of electron 674.0000009 magnetization 0.0518312
augmentation part 200.1945436 magnetization 0.0409156
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.539672 electrons x Angstroem
Tr[quadrupol] -14416.313639
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008520 eV
added-field ion interaction -56.070896 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28699E-01 rms(broyden)= 0.28698E-01
rms(prec ) = 0.30336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4527
23.5108 8.5476 2.7310 2.7310 2.1230 2.1230 1.8682 1.8682 1.3349 1.3349
1.0940 1.0940 1.0005 0.7535 0.7535 0.6394 0.6394 0.6288 0.6288 0.4700
0.4700 0.5233 0.5233 0.4006 0.3714 0.3714 0.3569 0.1252 0.3265 0.2911
0.2745 0.2745 0.2674 0.2475 0.2401 0.2348 0.2348 0.1985 0.1907 0.1679
0.1658 0.1670 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.57286502
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402755.16523909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56921321
PAW double counting = 61894.18958173 -60272.89514840
entropy T*S EENTRO = 0.00003195
eigenvalues EBANDS = -2363.44524964
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87981038 eV
energy without entropy = -416.87984233 energy(sigma->0) = -416.87982103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11224
total energy-change (2. order) :-0.2628418E-01 (-0.1317239E-03)
number of electron 674.0000009 magnetization 0.0688410
augmentation part 200.1859121 magnetization 0.0823180
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.550088 electrons x Angstroem
Tr[quadrupol] -14416.328044
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008852 eV
added-field ion interaction -57.153041 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20683E-01 rms(broyden)= 0.20682E-01
rms(prec ) = 0.23368E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4511
23.4574 8.8137 2.7728 2.7728 2.1237 2.1237 2.0462 2.0462 1.3237 1.3237
1.3234 1.0818 1.0818 0.7349 0.7349 0.6394 0.6394 0.6301 0.6301 0.5659
0.5659 0.4700 0.4700 0.4676 0.3712 0.3712 0.3599 0.3599 0.1252 0.3062
0.2894 0.2784 0.2692 0.2692 0.1907 0.1985 0.2349 0.2349 0.2397 0.2452
0.1679 0.1658 0.1670 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.49038791
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402758.96145640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57792566
PAW double counting = 61890.20643308 -60268.85506045
entropy T*S EENTRO = 0.00020867
eigenvalues EBANDS = -2358.65866786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90609456 eV
energy without entropy = -416.90630323 energy(sigma->0) = -416.90616412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10883
total energy-change (2. order) :-0.2644122E-01 (-0.6776203E-04)
number of electron 674.0000009 magnetization 0.0621657
augmentation part 200.1829808 magnetization 0.0682032
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.557100 electrons x Angstroem
Tr[quadrupol] -14416.240858
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009080 eV
added-field ion interaction -57.881616 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17888E-01 rms(broyden)= 0.17888E-01
rms(prec ) = 0.19890E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4677
23.5866 8.3234 2.9624 2.0437 2.0437 2.1122 2.1122 1.5079 1.2747 1.2747
0.8261 0.8261 0.7662 0.6418 0.6418 0.6581 0.4970 0.4970 0.4212 0.4212
0.4552 0.4234 0.4064 0.3519 0.1544 0.1683 0.1668 0.1650 0.1835 0.1968
0.1968 0.2951 0.2951 0.2954 0.2901 0.2686 0.2347 0.2347 0.2429 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.76158576
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402759.74270844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57039629
PAW double counting = 61889.92069172 -60268.55139899
entropy T*S EENTRO = 0.00016214
eigenvalues EBANDS = -2357.18539908
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93253577 eV
energy without entropy = -416.93269791 energy(sigma->0) = -416.93258982
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11722
total energy-change (2. order) :-0.1945071E-01 (-0.1042924E-03)
number of electron 674.0000009 magnetization 0.1163943
augmentation part 200.1773209 magnetization 0.1203058
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.568340 electrons x Angstroem
Tr[quadrupol] -14416.271210
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009450 eV
added-field ion interaction -59.049424 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11323E-01 rms(broyden)= 0.11322E-01
rms(prec ) = 0.13416E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4770
23.5356 9.2507 2.9787 2.0614 2.0614 2.2078 2.2078 1.6090 1.2906 1.2906
0.8521 0.8521 0.7456 0.7456 0.6896 0.6896 0.4914 0.4914 0.4919 0.4542
0.4073 0.4073 0.3865 0.3865 0.3487 0.1537 0.1651 0.1684 0.1668 0.1842
0.1974 0.1974 0.2949 0.2949 0.2957 0.2817 0.2674 0.2348 0.2348 0.2429
0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.59340801
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402764.03151012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59275829
PAW double counting = 61885.34580875 -60263.92034613
entropy T*S EENTRO = 0.00028249
eigenvalues EBANDS = -2351.82652262
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95198648 eV
energy without entropy = -416.95226898 energy(sigma->0) = -416.95208065
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10952
total energy-change (2. order) :-0.3862236E-01 (-0.3864772E-04)
number of electron 674.0000009 magnetization 0.0677614
augmentation part 200.1761952 magnetization 0.0523662
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.568677 electrons x Angstroem
Tr[quadrupol] -14416.279548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009461 eV
added-field ion interaction -57.387739 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78302E-02 rms(broyden)= 0.78298E-02
rms(prec ) = 0.89656E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5052
23.6299 10.4544 2.9763 2.0374 2.0374 2.1860 2.1860 1.9937 1.3384 1.3384
0.9822 0.9822 0.8442 0.8442 0.6675 0.6675 0.6063 0.4906 0.4906 0.4667
0.4255 0.4255 0.4258 0.4258 0.3581 0.1547 0.1649 0.1683 0.1669 0.1822
0.1964 0.1964 0.3181 0.2962 0.2962 0.2961 0.2775 0.2669 0.2351 0.2351
0.2428 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.25508190
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402763.74669864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55868621
PAW double counting = 61885.53496284 -60264.10453117
entropy T*S EENTRO = 0.00029419
eigenvalues EBANDS = -2353.78253900
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99060884 eV
energy without entropy = -416.99090303 energy(sigma->0) = -416.99070690
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3962280E-01 (-0.2408630E-04)
number of electron 674.0000009 magnetization 0.0169459
augmentation part 200.1768679 magnetization 0.0065306
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.571188 electrons x Angstroem
Tr[quadrupol] -14416.311160
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009545 eV
added-field ion interaction -55.936897 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73295E-02 rms(broyden)= 0.73293E-02
rms(prec ) = 0.91798E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5053
23.7280 10.9568 2.9585 2.0389 2.0389 2.2947 2.1614 2.1614 1.3696 1.3696
1.0799 1.0799 0.8438 0.8438 0.6790 0.6790 0.6418 0.4930 0.4930 0.4960
0.4141 0.4141 0.4271 0.4271 0.3742 0.1545 0.1648 0.1670 0.1684 0.1821
0.1965 0.1965 0.3427 0.2946 0.2946 0.3061 0.2968 0.2663 0.2763 0.2350
0.2350 0.2428 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.70584033
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402763.23087169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52074885
PAW double counting = 61886.74112871 -60265.32627497
entropy T*S EENTRO = 0.00025164
eigenvalues EBANDS = -2355.73518935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03023165 eV
energy without entropy = -417.03048329 energy(sigma->0) = -417.03031553
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9217
total energy-change (2. order) :-0.1311844E-01 (-0.9005416E-05)
number of electron 674.0000009 magnetization -0.0044281
augmentation part 200.1782411 magnetization -0.0058677
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.574151 electrons x Angstroem
Tr[quadrupol] -14416.296785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009644 eV
added-field ion interaction -56.227084 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70373E-02 rms(broyden)= 0.70369E-02
rms(prec ) = 0.99914E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4966
23.7917 11.1421 2.9404 2.0529 2.0529 2.4871 2.1509 2.1509 1.3703 1.3703
1.1756 1.1756 0.8393 0.8393 0.7547 0.6640 0.6640 0.4990 0.4990 0.5610
0.4127 0.4127 0.4482 0.4282 0.3866 0.3515 0.1530 0.3310 0.1650 0.1684
0.1670 0.1830 0.1974 0.1974 0.2980 0.2980 0.2974 0.2861 0.2690 0.2624
0.2350 0.2350 0.2426 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.41555381
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402763.01635780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.50919402
PAW double counting = 61887.02259385 -60265.61638948
entropy T*S EENTRO = 0.00023688
eigenvalues EBANDS = -2355.65231619
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04335008 eV
energy without entropy = -417.04358697 energy(sigma->0) = -417.04342904
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7900
total energy-change (2. order) :-0.3009256E-02 (-0.3898149E-05)
number of electron 674.0000009 magnetization -0.0027058
augmentation part 200.1797180 magnetization -0.0001060
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.576090 electrons x Angstroem
Tr[quadrupol] -14416.310820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009709 eV
added-field ion interaction -56.416939 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52010E-02 rms(broyden)= 0.52006E-02
rms(prec ) = 0.75308E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3881
19.3960 9.4347 2.7175 2.3601 2.3601 1.7569 1.7569 1.1879 1.1879 1.1628
1.1628 0.9389 0.9389 0.7228 0.7228 0.5628 0.5628 0.5271 0.5271 0.4323
0.4323 0.1012 0.4008 0.3376 0.3376 0.3183 0.1603 0.1670 0.1670 0.1686
0.1988 0.2203 0.2972 0.2824 0.2660 0.2660 0.2581 0.2415 0.2415 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.22563317
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402763.22078987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.50878516
PAW double counting = 61886.51914481 -60265.11315699
entropy T*S EENTRO = 0.00026719
eigenvalues EBANDS = -2355.26037765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04635934 eV
energy without entropy = -417.04662653 energy(sigma->0) = -417.04644840
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6577
total energy-change (2. order) : 0.1017381E-02 (-0.1353581E-05)
number of electron 674.0000009 magnetization 0.0019531
augmentation part 200.1800062 magnetization 0.0045715
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.575221 electrons x Angstroem
Tr[quadrupol] -14416.321971
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009680 eV
added-field ion interaction -56.331875 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35322E-02 rms(broyden)= 0.35319E-02
rms(prec ) = 0.47061E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3921
19.3937 10.0648 2.9283 2.3744 2.3744 1.7614 1.7614 1.2753 1.2753 1.1681
1.1681 0.8820 0.8820 0.8230 0.8230 0.6184 0.5638 0.5638 0.5227 0.0957
0.4069 0.4069 0.4073 0.3493 0.3493 0.3349 0.3212 0.1987 0.1606 0.1669
0.1669 0.1686 0.2204 0.2958 0.2890 0.2727 0.2671 0.2504 0.2420 0.2420
0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.31072650
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402763.34309008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51068963
PAW double counting = 61885.97878003 -60264.56843159
entropy T*S EENTRO = 0.00028651
eigenvalues EBANDS = -2355.22843779
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04534196 eV
energy without entropy = -417.04562847 energy(sigma->0) = -417.04543746
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6967
total energy-change (2. order) :-0.2420648E-02 (-0.1707645E-05)
number of electron 674.0000009 magnetization -0.0068267
augmentation part 200.1795445 magnetization -0.0063611
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.578988 electrons x Angstroem
Tr[quadrupol] -14416.337991
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009807 eV
added-field ion interaction -56.700749 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25389E-02 rms(broyden)= 0.25386E-02
rms(prec ) = 0.34846E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3985
19.4238 10.4718 3.0126 2.4925 2.2909 1.7214 1.7214 1.6159 1.6159 1.1316
1.1316 0.8659 0.8659 0.8765 0.8765 0.6541 0.5699 0.5699 0.5676 0.4407
0.4407 0.4375 0.0954 0.3965 0.3335 0.3335 0.1604 0.1687 0.1667 0.1667
0.1986 0.2130 0.3184 0.3100 0.2947 0.2775 0.2665 0.2665 0.2499 0.2428
0.2426 0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.94172563
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402764.11274744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.50990637
PAW double counting = 61886.17863243 -60264.77184041
entropy T*S EENTRO = 0.00028139
eigenvalues EBANDS = -2354.08785541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04776261 eV
energy without entropy = -417.04804399 energy(sigma->0) = -417.04785640
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6716
total energy-change (2. order) :-0.1285720E-02 (-0.1137028E-05)
number of electron 674.0000009 magnetization 0.0034589
augmentation part 200.1795526 magnetization 0.0056393
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.582050 electrons x Angstroem
Tr[quadrupol] -14416.361827
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009911 eV
added-field ion interaction -57.000625 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15698E-02 rms(broyden)= 0.15694E-02
rms(prec ) = 0.20062E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3968
19.3449 10.7844 3.1658 2.4889 2.2607 1.7188 1.7188 1.9295 1.3109 1.3109
1.1674 1.1674 0.8576 0.8576 0.7889 0.7889 0.6226 0.5581 0.5581 0.5297
0.0971 0.4212 0.4212 0.4209 0.3691 0.3461 0.1597 0.1667 0.1667 0.1687
0.1981 0.2083 0.3222 0.3057 0.3057 0.2853 0.2624 0.2624 0.2674 0.2503
0.2404 0.2438 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.64174529
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402764.79040080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51090980
PAW double counting = 61886.41916840 -60265.01662688
entropy T*S EENTRO = 0.00028448
eigenvalues EBANDS = -2353.10826344
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04904833 eV
energy without entropy = -417.04933280 energy(sigma->0) = -417.04914315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6696
total energy-change (2. order) :-0.7593159E-03 (-0.8660696E-06)
number of electron 674.0000009 magnetization -0.0063273
augmentation part 200.1793512 magnetization -0.0068544
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.583919 electrons x Angstroem
Tr[quadrupol] -14416.370902
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009975 eV
added-field ion interaction -57.183613 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13686E-02 rms(broyden)= 0.13681E-02
rms(prec ) = 0.16933E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3842
19.1917 10.7843 3.2710 2.5116 2.1854 2.1854 1.7367 1.7367 1.2249 1.2249
1.1999 1.1999 0.9450 0.8508 0.8508 0.7256 0.7256 0.6384 0.6384 0.5293
0.4886 0.0932 0.4389 0.4207 0.3745 0.3233 0.3233 0.3360 0.1604 0.1666
0.1666 0.1687 0.1970 0.2029 0.3183 0.2995 0.2995 0.2754 0.2672 0.2501
0.2501 0.2399 0.2438 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.45869354
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402765.18535642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51204693
PAW double counting = 61886.61205230 -60265.21067226
entropy T*S EENTRO = 0.00029428
eigenvalues EBANDS = -2352.53100084
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04980764 eV
energy without entropy = -417.05010192 energy(sigma->0) = -417.04990573
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6028
total energy-change (2. order) :-0.1885746E-03 (-0.3345037E-06)
number of electron 674.0000009 magnetization -0.0130780
augmentation part 200.1796707 magnetization -0.0116038
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.585078 electrons x Angstroem
Tr[quadrupol] -14416.381415
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010014 eV
added-field ion interaction -57.297140 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13479E-02 rms(broyden)= 0.13474E-02
rms(prec ) = 0.17015E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2694
14.0617 9.2356 3.2342 2.4301 1.6294 1.6294 2.0427 2.0427 1.3175 0.9631
0.9631 0.9284 0.9284 0.8406 0.6985 0.6985 0.5752 0.5752 0.4267 0.4267
0.4518 0.0841 0.3785 0.3604 0.3220 0.3220 0.1609 0.1662 0.1667 0.1687
0.2052 0.2973 0.2825 0.2685 0.2685 0.2520 0.2443 0.2443 0.2413 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.34512733
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402765.38176492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51211990
PAW double counting = 61886.44391968 -60265.04307644
entropy T*S EENTRO = 0.00028971
eigenvalues EBANDS = -2352.22074630
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04999622 eV
energy without entropy = -417.05028592 energy(sigma->0) = -417.05009279
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5768
total energy-change (2. order) :-0.7476318E-04 (-0.2676273E-06)
number of electron 674.0000009 magnetization -0.0063219
augmentation part 200.1798271 magnetization -0.0033546
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.586447 electrons x Angstroem
Tr[quadrupol] -14416.395666
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010061 eV
added-field ion interaction -57.431226 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14488E-02 rms(broyden)= 0.14483E-02
rms(prec ) = 0.18952E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2745
14.1343 9.2551 3.6432 2.4568 1.6113 1.6113 2.0485 2.0485 1.6854 1.0640
0.9632 0.9632 0.8470 0.8470 0.7363 0.7363 0.6151 0.5440 0.5440 0.5030
0.0833 0.4364 0.4106 0.3500 0.3237 0.3237 0.1610 0.1687 0.1665 0.1665
0.2007 0.3026 0.2813 0.2681 0.2681 0.2654 0.2521 0.2386 0.2442 0.2442
0.2410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.21099391
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402765.67576397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51267073
PAW double counting = 61886.30654548 -60264.90606513
entropy T*S EENTRO = 0.00028036
eigenvalues EBANDS = -2351.79286719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05007098 eV
energy without entropy = -417.05035134 energy(sigma->0) = -417.05016443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5523
total energy-change (2. order) :-0.3621256E-04 (-0.2532517E-06)
number of electron 674.0000009 magnetization 0.0020176
augmentation part 200.1796549 magnetization 0.0035230
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.587126 electrons x Angstroem
Tr[quadrupol] -14417.483701
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010085 eV
added-field ion interaction -36.476621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10092E-02 rms(broyden)= 0.10085E-02
rms(prec ) = 0.11404E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2871
14.4622 9.6819 3.8405 2.4554 1.5960 1.5960 2.0619 2.0619 1.9605 1.0728
0.9630 0.9630 0.9541 0.9541 0.7561 0.6564 0.6564 0.5247 0.5247 0.0623
0.4789 0.4789 0.4417 0.3803 0.3229 0.3229 0.3390 0.1962 0.1596 0.1687
0.1667 0.1664 0.3163 0.3008 0.2774 0.2671 0.2569 0.2353 0.2493 0.2406
0.2448 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.16557562
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402766.14985531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51390801
PAW double counting = 61886.24423442 -60264.84391420
entropy T*S EENTRO = 0.00028299
eigenvalues EBANDS = -2372.27447354
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05010719 eV
energy without entropy = -417.05039018 energy(sigma->0) = -417.05020152
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4829
total energy-change (2. order) :-0.2152674E-04 (-0.1778719E-06)
number of electron 674.0000009 magnetization -0.0003798
augmentation part 200.1794523 magnetization -0.0007334
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.588625 electrons x Angstroem
Tr[quadrupol] -14418.028805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010136 eV
added-field ion interaction -26.032390 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11064E-02 rms(broyden)= 0.11058E-02
rms(prec ) = 0.14518E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2796
14.4309 9.6315 4.1997 1.5946 1.5946 2.3581 2.1696 2.1696 1.9273 1.0457
1.0457 1.0733 0.9425 0.9425 0.7642 0.6038 0.6038 0.5144 0.5144 0.5872
0.5872 0.0555 0.4381 0.4381 0.3593 0.1596 0.1687 0.1666 0.1663 0.1975
0.3413 0.3145 0.3087 0.2991 0.2991 0.2767 0.2672 0.2323 0.2398 0.2539
0.2508 0.2458 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.60975507
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402766.38434019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51487445
PAW double counting = 61886.20073746 -60264.79989528
entropy T*S EENTRO = 0.00027376
eigenvalues EBANDS = -2382.48566882
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05012872 eV
energy without entropy = -417.05040248 energy(sigma->0) = -417.05021997
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3554
total energy-change (2. order) :-0.4230542E-04 (-0.7798542E-07)
number of electron 674.0000009 magnetization -0.0018468
augmentation part 200.1796025 magnetization -0.0016855
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.589353 electrons x Angstroem
Tr[quadrupol] -14418.213452
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010161 eV
added-field ion interaction -22.547819 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95540E-03 rms(broyden)= 0.95472E-03
rms(prec ) = 0.13022E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2780
14.3865 9.6033 4.4975 2.3986 2.1682 2.1682 1.6539 1.6539 1.9554 1.1402
1.1402 1.0201 0.9318 0.9318 0.7082 0.7082 0.7586 0.5940 0.5940 0.6046
0.0535 0.5128 0.5128 0.4359 0.4002 0.1593 0.1687 0.1667 0.1661 0.1992
0.2133 0.3469 0.3145 0.3145 0.3007 0.3007 0.2763 0.2763 0.2667 0.2381
0.2518 0.2518 0.2457 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.09430117
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402766.45358229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51516976
PAW double counting = 61886.09862528 -60264.69771848
entropy T*S EENTRO = 0.00027680
eigenvalues EBANDS = -2385.90137811
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05017102 eV
energy without entropy = -417.05044782 energy(sigma->0) = -417.05026329
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) :-0.3070593E-04 (-0.8860374E-07)
number of electron 674.0000009 magnetization -0.0051317
augmentation part 200.1797780 magnetization -0.0046381
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.589608 electrons x Angstroem
Tr[quadrupol] -14418.306912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010170 eV
added-field ion interaction -20.798391 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64049E-03 rms(broyden)= 0.63945E-03
rms(prec ) = 0.83390E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1522
11.9226 5.4357 3.1416 1.9709 1.9709 2.2577 2.1350 2.1350 1.4725 1.2692
1.2692 0.8188 0.8188 0.8132 0.6707 0.6707 0.0531 0.6133 0.5283 0.5071
0.5071 0.4354 0.3413 0.3413 0.3599 0.3401 0.3208 0.1687 0.1663 0.1663
0.1936 0.2068 0.2901 0.2307 0.2817 0.2661 0.2450 0.2471 0.2509 0.2549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.84372009
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402766.46615780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51532736
PAW double counting = 61886.02947457 -60264.62844559
entropy T*S EENTRO = 0.00027830
eigenvalues EBANDS = -2387.63853349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05020173 eV
energy without entropy = -417.05048003 energy(sigma->0) = -417.05029450
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4407
total energy-change (2. order) :-0.3593489E-04 (-0.1490806E-06)
number of electron 674.0000009 magnetization -0.0021449
augmentation part 200.1800408 magnetization -0.0010170
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.589813 electrons x Angstroem
Tr[quadrupol] -14418.221558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010177 eV
added-field ion interaction -22.565415 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41052E-03 rms(broyden)= 0.40886E-03
rms(prec ) = 0.45343E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1503
11.9174 5.6698 2.9860 2.1798 2.1798 2.3648 2.0564 2.0564 1.4587 1.2616
1.2616 0.8652 0.8652 0.7978 0.7978 0.6402 0.6402 0.0526 0.5743 0.5141
0.5141 0.3935 0.3935 0.4294 0.1815 0.1660 0.1664 0.1687 0.2043 0.3569
0.3347 0.3347 0.3137 0.2890 0.2820 0.2306 0.2658 0.2458 0.2458 0.2508
0.2550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.07668935
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402766.46114582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51540241
PAW double counting = 61885.96281460 -60264.56182363
entropy T*S EENTRO = 0.00028096
eigenvalues EBANDS = -2385.87659037
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05023767 eV
energy without entropy = -417.05051863 energy(sigma->0) = -417.05033132
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2673
total energy-change (2. order) :-0.4002635E-05 (-0.1366918E-07)
number of electron 674.0000009 magnetization -0.0021449
augmentation part 200.1800408 magnetization -0.0010170
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.589997 electrons x Angstroem
Tr[quadrupol] -14418.134042
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010184 eV
added-field ion interaction -24.332768 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.30932965
Ewald energy TEWEN = 352726.34350152
-Hartree energ DENC = -402766.50488165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51546035
PAW double counting = 61886.02089307 -60264.62005198
entropy T*S EENTRO = 0.00027949
eigenvalues EBANDS = -2384.06540544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05024167 eV
energy without entropy = -417.05052116 energy(sigma->0) = -417.05033483
--------------------------------------------------------------------------------------------------------
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 -73.6046 2 -73.5959 3 -73.5964 4 -73.5980 5 -73.6074
6 -73.6024 7 -73.6025 8 -73.6057 9 -73.6067 10 -73.5948
11 -73.6044 12 -73.5897 13 -73.6022 14 -73.5880 15 -73.6117
16 -73.6015 17 -74.1161 18 -74.1300 19 -74.1200 20 -74.1162
21 -74.1095 22 -74.1213 23 -74.1198 24 -74.1386 25 -74.1230
26 -74.1120 27 -74.1147 28 -74.1142 29 -74.1179 30 -74.1194
31 -74.1171 32 -74.1334 33 -74.1743 34 -74.1145 35 -74.1437
36 -74.1273 37 -74.1058 38 -74.1107 39 -74.1143 40 -74.1108
41 -74.1309 42 -74.1153 43 -74.1185 44 -74.1211 45 -74.1086
46 -74.1193 47 -74.1335 48 -74.1052 49 -73.7652 50 -73.5654
51 -73.6235 52 -73.5872 53 -73.6373 54 -73.5927 55 -73.6180
56 -73.6080 57 -73.5941 58 -73.6134 59 -73.6032 60 -73.6153
61 -73.6322 62 -73.6463 63 -73.6064 64 -73.6148 65 -40.0273
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spin component 1
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
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) -37.69906
E6 (eV) : -19.9315
E8 (eV) : -17.7676
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65228 1353.65228 1353.65228
Ewald 388362.32126387590.43718************ -485.26030 -174.78309 54.48018
Hartree398698.79249398098.97401************ -304.35151 -121.22661 85.32184
E(xc) -2990.62142 -2991.25750 -3010.07872 -0.69367 -0.20959 -0.12839
Local ************************805058.72588 770.91090 298.73507 -137.86406
n-local 307.31740 307.52678 245.14611 -0.79373 -0.99155 -1.17262
augment 3335.94824 3335.87657 3451.77756 0.63004 -0.27941 -0.54249
Kinetic 9845.90178 9849.99473 10189.83622 18.88667 -2.55998 -2.38922
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.66887 -39.61799 -26.65186 0.02446 0.02123 -0.01994
-------------------------------------------------------------------------------------
Total -65.77077 -66.70532 3.45353 -0.64716 -1.29393 -2.31470
in kB -34.07301 -34.55716 1.78912 -0.33526 -0.67033 -1.19914
external pressure = -22.28 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
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.504E+02 -.309E+02 -.258E+04 -.508E+02 0.311E+02 0.258E+04 0.312E+00 -.217E+00 0.110E+01 0.114E-02 0.721E-04 -.789E-02
0.741E+01 0.882E+01 -.264E+04 -.741E+01 -.880E+01 0.264E+04 0.970E-02 -.122E-01 0.912E+00 0.523E-03 -.352E-03 -.765E-02
0.148E+02 0.205E+02 -.264E+04 -.149E+02 -.206E+02 0.264E+04 0.379E-01 0.119E+00 0.925E+00 -.299E-03 -.366E-03 -.847E-02
0.342E+01 0.119E+02 -.262E+04 -.346E+01 -.119E+02 0.262E+04 0.624E-01 0.146E-01 0.952E+00 0.829E-03 0.261E-05 -.798E-02
-.243E+02 0.193E+02 -.263E+04 0.243E+02 -.194E+02 0.263E+04 0.280E-01 0.741E-01 0.870E+00 0.419E-03 -.127E-02 -.809E-02
-.797E+02 0.217E+02 -.251E+04 0.803E+02 -.218E+02 0.251E+04 -.511E+00 0.196E+00 0.731E+00 0.214E-03 -.907E-04 -.820E-02
-.115E+02 -.191E+02 -.264E+04 0.116E+02 0.191E+02 0.264E+04 -.353E-01 -.326E-01 0.877E+00 -.814E-03 0.960E-04 -.786E-02
-.459E+02 -.845E+02 -.247E+04 0.464E+02 0.851E+02 0.247E+04 -.416E+00 -.505E+00 0.190E+00 -.110E-02 0.102E-02 -.837E-02
-.569E+01 -.490E+02 -.262E+04 0.571E+01 0.491E+02 0.262E+04 -.156E-01 -.548E-01 0.844E+00 -.729E-03 -.370E-03 -.827E-02
-.325E+02 -.284E+02 -.262E+04 0.325E+02 0.285E+02 0.262E+04 -.933E-02 -.233E-01 0.876E+00 0.383E-03 0.316E-03 -.732E-02
-.643E+02 0.612E+02 -.296E+03 0.688E+02 -.661E+02 0.297E+03 -.521E+01 0.526E+01 -.127E+01 0.130E-03 0.370E-04 -.157E-02
-.550E+02 -.678E+02 -.287E+03 0.581E+02 0.723E+02 0.285E+03 -.389E+01 -.491E+01 0.216E+01 0.824E-04 0.288E-03 -.115E-02
-.410E+02 0.208E+02 -.307E+03 0.480E+02 -.230E+02 0.308E+03 -.741E+01 0.236E+01 -.118E+01 -.369E-03 0.168E-03 -.122E-02
0.161E+02 -.942E+02 -.316E+03 -.162E+02 0.102E+03 0.317E+03 -.877E-01 -.791E+01 -.948E+00 -.213E-03 0.255E-03 -.846E-03
-.507E+01 -.256E+02 -.177E+04 -.335E+02 0.280E+02 0.178E+04 0.397E+02 -.251E+01 -.975E+01 -.143E-03 0.112E-02 -.859E-02
0.173E+03 0.796E+01 -.183E+04 -.209E+03 -.347E+02 0.182E+04 0.360E+02 0.269E+02 0.750E+01 -.155E-02 0.839E-03 -.567E-02
-.286E+03 0.113E+03 -.151E+04 0.330E+03 -.123E+03 0.148E+04 -.427E+02 0.989E+01 0.258E+02 0.580E-02 -.114E-02 -.563E-02
0.179E+03 -.174E+03 -.156E+04 -.212E+03 0.208E+03 0.155E+04 0.335E+02 -.341E+02 0.129E+02 -.457E-02 0.512E-02 -.328E-02
0.260E+02 0.147E+03 -.167E+04 -.274E+02 -.151E+03 0.168E+04 -.455E+00 0.460E+01 -.518E+01 -.168E-03 -.867E-03 0.257E-03
-----------------------------------------------------------------------------------------------
-.498E+02 -.346E+00 -.296E+02 -.483E-12 -.455E-12 -.209E-10 0.498E+02 0.340E+00 0.300E+02 -.992E-03 0.564E-02 -.408E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00378 6.36644 0.01716 0.001141 -0.002743 -0.009665
9.61952 8.76643 0.01363 -0.003947 0.001381 -0.007841
8.23328 6.36687 0.01262 0.000442 0.000082 -0.013169
6.84538 8.76750 0.01916 -0.000329 0.000303 -0.011681
12.38968 3.96413 0.01808 0.003495 -0.004887 -0.008180
11.00555 1.56216 0.02732 0.003412 -0.004131 -0.005178
9.61945 3.96383 0.01685 0.001110 -0.003242 -0.012658
2.69119 1.56657 0.02274 0.000308 -0.001242 -0.010010
15.16105 8.76640 0.02405 0.001565 -0.001423 -0.012154
13.77292 6.36728 0.01416 0.000867 -0.003264 -0.002913
12.38895 8.76485 0.02088 0.002352 -0.003479 -0.001431
5.45930 6.36666 0.01070 -0.000705 0.002269 -0.010272
8.23213 1.56143 0.02371 0.002245 -0.005626 -0.006830
6.84722 3.96320 0.01429 -0.000350 -0.002097 -0.017185
5.46087 1.56324 0.02735 -0.001371 -0.002180 0.001688
4.07444 3.96380 0.01689 -0.000731 -0.001546 0.001818
12.39019 7.16193 2.31687 0.001502 0.000570 -0.010610
11.00774 4.75961 2.31035 0.002626 0.003949 -0.021045
9.62117 7.16574 2.30896 0.004844 0.002101 -0.022678
13.77774 4.76179 2.30966 0.006770 0.000263 -0.007761
11.00613 9.56239 2.32162 0.004694 0.006863 -0.012976
4.08390 2.36687 2.32776 0.016159 0.011148 0.020607
8.23737 9.56977 2.31063 0.002232 0.008294 -0.015337
12.39888 2.36235 2.32243 0.008318 0.003765 -0.013777
8.23454 4.76117 2.30278 0.001672 -0.003315 -0.021157
6.84664 7.16349 2.30361 0.002735 -0.001792 -0.031744
5.46230 4.76101 2.30465 0.003115 -0.006850 -0.008870
15.16106 7.16092 2.31026 -0.000747 -0.001614 -0.016365
9.62064 2.35868 2.31638 -0.004741 0.006759 -0.019169
13.77518 9.56231 2.32316 -0.001266 0.002478 -0.009346
6.84801 2.36246 2.32029 -0.004026 0.010613 -0.003574
16.54965 9.56115 2.32584 -0.000907 0.008947 -0.020480
5.47066 3.16230 4.58730 0.040356 0.026034 0.060654
4.07296 5.55771 4.55400 -0.002036 0.002373 -0.012109
2.69572 3.15892 4.58420 0.014339 0.003636 -0.009681
12.38874 5.55454 4.56762 0.005897 0.003484 -0.016879
6.84749 0.75953 4.58556 -0.000878 0.000852 -0.010733
11.00547 7.96242 4.57716 0.005333 0.007956 -0.022122
4.07731 0.76364 4.58248 0.005986 0.011383 -0.016832
13.77764 7.96538 4.57323 0.006279 0.007838 -0.014218
9.62705 5.55878 4.55422 0.011162 -0.000623 -0.041100
8.23905 3.15556 4.56227 0.004988 -0.002145 -0.022083
6.85341 5.56100 4.54321 -0.000110 0.021923 -0.036118
11.01377 3.14843 4.56764 0.011249 -0.000548 -0.042847
8.23326 7.97941 4.55096 -0.003569 0.029296 -0.058261
1.30637 0.76228 4.58300 0.006652 0.011004 -0.013541
5.46249 7.96434 4.56913 0.003906 0.022623 -0.042756
9.62131 0.75885 4.58411 0.003105 0.011111 -0.019205
6.84750 3.95613 6.84077 -0.011830 -0.000248 -0.006763
5.45830 1.54818 6.88777 -0.012551 -0.026046 0.009680
4.05875 3.96309 6.86488 -0.030579 0.021720 0.033666
8.23639 1.55314 6.87965 0.011894 -0.012235 -0.012131
5.46392 6.37543 6.81514 -0.020548 0.050958 -0.035223
15.15978 8.76092 6.88493 0.002945 0.016343 -0.006323
13.76237 6.36790 6.84509 0.002271 0.011116 0.007256
12.38958 8.76128 6.88398 0.005894 0.006528 -0.001571
2.68642 1.55351 6.88651 0.010675 0.012321 -0.001236
12.38630 3.95715 6.87467 0.019902 0.009940 -0.003070
11.00492 1.55444 6.88601 0.016406 0.002734 -0.011539
9.64441 3.95451 6.83549 0.066803 0.006816 -0.049555
9.62108 8.76479 6.87591 0.017960 0.032036 -0.004254
8.25885 6.39502 6.80129 0.065977 0.079171 -0.038239
6.85110 8.76444 6.87584 -0.001653 0.030451 -0.007911
11.00750 6.36146 6.87208 0.023638 0.011388 -0.007154
8.23057 3.94191 9.27895 -0.702844 0.375033 -0.036557
8.13097 5.38623 8.76550 -0.810939 -0.351947 0.180498
5.58045 4.85148 9.50281 -0.328887 0.104276 -0.074203
4.67673 6.10266 9.47026 -0.177359 -0.293434 -0.075756
7.52664 4.63832 9.11706 1.143099 -0.189854 -0.579177
4.63997 5.12609 9.35233 0.441391 0.147538 0.302082
8.71388 3.65096 11.17668 1.651050 -0.461141 -0.687000
6.58947 4.89623 11.54721 0.353165 -0.319659 0.606791
7.55462 3.88754 11.96601 -1.901023 0.559645 1.155465
-----------------------------------------------------------------------------------
total drift: 0.000064 -0.000070 0.003452
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.7493013021 eV
energy without entropy= -454.7495807947 energy(sigma->0) = -454.74939447
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.374 0.214 7.203 7.791
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.202 7.791
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.203 7.791
8 0.376 0.214 7.202 7.792
9 0.375 0.214 7.202 7.791
10 0.375 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.374 0.213 7.203 7.791
13 0.375 0.214 7.203 7.792
14 0.375 0.213 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 7.198 7.836
18 0.366 0.274 7.197 7.837
19 0.365 0.273 7.197 7.836
20 0.366 0.274 7.198 7.837
21 0.365 0.272 7.198 7.836
22 0.366 0.273 7.198 7.836
23 0.365 0.273 7.197 7.836
24 0.366 0.274 7.195 7.835
25 0.366 0.274 7.197 7.837
26 0.365 0.274 7.199 7.837
27 0.365 0.274 7.198 7.838
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.198 7.836
30 0.365 0.273 7.197 7.835
31 0.365 0.273 7.198 7.836
32 0.366 0.273 7.195 7.834
33 0.367 0.277 7.188 7.831
34 0.366 0.274 7.200 7.840
35 0.366 0.275 7.194 7.834
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.199 7.836
38 0.365 0.272 7.199 7.835
39 0.365 0.273 7.198 7.836
40 0.365 0.272 7.199 7.836
41 0.367 0.275 7.198 7.840
42 0.366 0.274 7.199 7.840
43 0.367 0.275 7.200 7.842
44 0.366 0.275 7.199 7.840
45 0.367 0.274 7.202 7.843
46 0.366 0.274 7.198 7.837
47 0.366 0.275 7.196 7.837
48 0.365 0.273 7.199 7.837
49 0.359 0.225 7.201 7.785
50 0.374 0.212 7.208 7.795
51 0.363 0.212 7.208 7.783
52 0.375 0.214 7.207 7.796
53 0.372 0.217 7.216 7.805
54 0.375 0.214 7.204 7.794
55 0.376 0.216 7.207 7.800
56 0.376 0.215 7.202 7.793
57 0.375 0.214 7.203 7.793
58 0.376 0.215 7.203 7.794
59 0.375 0.215 7.202 7.793
60 0.378 0.219 7.216 7.812
61 0.377 0.218 7.200 7.794
62 0.384 0.226 7.222 7.833
63 0.376 0.216 7.203 7.794
64 0.376 0.217 7.203 7.795
65 1.136 0.619 0.341 2.096
66 1.124 0.624 0.324 2.072
67 1.152 0.638 0.342 2.132
68 1.170 0.618 0.344 2.133
69 0.150 0.634 0.000 0.784
70 0.148 0.636 0.000 0.784
71 0.155 0.628 0.000 0.783
72 0.156 0.621 0.000 0.777
73 0.520 0.703 0.115 1.339
--------------------------------------------------
tot 29.40 21.36 462.33 513.10
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): 5245.994
User time (sec): 4741.091
System time (sec): 504.903
Elapsed time (sec): 5249.484
Maximum memory used (kb): 218596.
Average memory used (kb): N/A
Minor page faults: 211882
Major page faults: 0
Voluntary context switches: 3066