./iterations/neb1_max2_image01_iter5_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.26 13:02:25
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 3 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 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 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.78 14 2.78 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 8 2.77 3 2.77 2 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 16 2.77 10 2.77 8 2.77 1 2.77 18 2.79 20 2.79
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 32 2.80
24 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 2.78 25 2.79 18 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 5 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 12 2.77 6 2.77 11 2.77 10 2.77 4 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 13 2.77 1 2.77 15 2.77 9 2.77 21 2.80 17 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 2.78 14 2.78 26 2.79 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 2.78 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.001- 15 2.77 7 2.77 13 2.77 16 2.77 3 2.78 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 8 2.77 2 2.77 11 2.77 13 2.77 16 2.77 14 2.77 31 2.80 21 2.80
22 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.745 0.746 0.080- 19 2.77 40 2.77 21 2.77 36 2.77 28 2.77 30 2.77 38 2.77 18 2.77
20 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 17 2.77 25 2.77 24 2.77 29 2.77 44 2.77
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.76 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.080- 34 2.75 24 2.77 18 2.77 36 2.77 28 2.77 17 2.77 22 2.77 27 2.77
35 2.78 16 2.79 5 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 30 2.77 23 2.77 17 2.77 38 2.77 37 2.77 31 2.77 22 2.77
39 2.77 15 2.80 11 2.80 2 2.81
22 0.245 0.246 0.080- 27 2.76 31 2.76 35 2.76 39 2.77 33 2.77 23 2.77 24 2.77 21 2.77
20 2.77 15 2.80 16 2.81 8 2.81
23 0.245 0.997 0.080- 45 2.74 24 2.76 21 2.77 22 2.77 19 2.77 32 2.78 39 2.78 26 2.78
46 2.78 8 2.79 4 2.80 2 2.80
24 0.996 0.246 0.080- 44 2.75 23 2.76 20 2.77 35 2.77 46 2.77 22 2.77 18 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 2.77 42 2.77 31 2.77 18 2.77 29 2.77 27 2.77 19 2.78
26 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.079- 43 2.75 45 2.77 32 2.77 28 2.77 47 2.77 27 2.77 19 2.78 25 2.78
23 2.78 4 2.79 3 2.79 12 2.79
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 26 2.77 28 2.77
16 2.79 33 2.79 14 2.79 12 2.80
28 0.995 0.746 0.079- 34 2.76 20 2.77 17 2.77 47 2.77 30 2.77 26 2.77 40 2.77 32 2.77
27 2.77 9 2.79 10 2.80 12 2.80
29 0.745 0.246 0.080- 42 2.75 44 2.77 32 2.77 30 2.77 25 2.77 31 2.77 18 2.77 48 2.78
24 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 21 2.77 31 2.77 17 2.77 29 2.77 37 2.77 28 2.77 48 2.77
32 2.78 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.75 22 2.76 27 2.77 30 2.77 25 2.77 33 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 29 2.77 48 2.77 26 2.77 46 2.77 28 2.77 30 2.78 24 2.78
23 2.78 6 2.80 4 2.80 9 2.80
33 0.329 0.329 0.158- 49 2.74 22 2.77 37 2.77 31 2.77 39 2.77 34 2.77 43 2.77 35 2.78
42 2.78 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
43 2.78 47 2.78 55 2.80 51 2.81
35 0.079 0.329 0.158- 44 2.76 22 2.76 39 2.77 34 2.77 46 2.77 24 2.77 36 2.77 51 2.77
33 2.78 20 2.78 58 2.80 57 2.81
36 0.828 0.578 0.157- 41 2.76 18 2.76 20 2.77 17 2.77 34 2.77 35 2.77 44 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 39 2.77 38 2.77 33 2.77 30 2.77 21 2.77 42 2.77 31 2.78
48 2.78 52 2.79 56 2.80 50 2.80
38 0.578 0.829 0.158- 41 2.77 37 2.77 21 2.77 17 2.77 45 2.77 40 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 22 2.77 35 2.77 37 2.77 46 2.77 33 2.77 21 2.77 38 2.77
23 2.78 61 2.80 50 2.80 57 2.81
40 0.828 0.830 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 47 2.77 38 2.77 28 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 36 2.76 19 2.76 25 2.77 38 2.77 43 2.78 42 2.78
44 2.78 60 2.78 45 2.80 64 2.82
42 0.580 0.328 0.157- 29 2.75 31 2.75 48 2.76 25 2.77 44 2.77 37 2.77 33 2.78 41 2.78
49 2.78 43 2.79 60 2.79 52 2.82
43 0.328 0.580 0.156- 25 2.75 26 2.75 27 2.75 33 2.77 41 2.78 47 2.78 34 2.78 45 2.78
53 2.79 42 2.79 62 2.79 49 2.80
44 0.830 0.328 0.157- 46 2.75 24 2.75 35 2.76 48 2.76 29 2.77 60 2.77 36 2.77 42 2.77
18 2.77 41 2.78 58 2.81 59 2.82
45 0.327 0.832 0.157- 23 2.74 62 2.75 46 2.75 39 2.76 19 2.76 26 2.77 47 2.77 38 2.77
43 2.78 41 2.80 63 2.82 61 2.83
46 0.078 0.080 0.158- 44 2.75 45 2.75 35 2.77 47 2.77 39 2.77 24 2.77 48 2.77 32 2.77
23 2.78 63 2.79 57 2.80 59 2.81
47 0.078 0.830 0.157- 53 2.75 32 2.75 48 2.76 46 2.77 45 2.77 40 2.77 28 2.77 26 2.77
43 2.78 34 2.78 63 2.81 54 2.82
48 0.829 0.079 0.158- 47 2.76 42 2.76 44 2.76 40 2.77 32 2.77 46 2.77 30 2.77 29 2.78
37 2.78 52 2.79 54 2.80 59 2.80
49 0.412 0.412 0.235- 33 2.74 66 2.75 52 2.78 50 2.78 42 2.78 53 2.79 51 2.79 43 2.80
60 2.81 62 2.83
50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 49 2.78 52 2.78 51 2.80 39 2.80 37 2.80
33 2.81
51 0.159 0.413 0.236- 58 2.75 57 2.77 55 2.77 35 2.77 49 2.79 50 2.80 53 2.80 33 2.80
34 2.81
52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.78 50 2.78 60 2.79 48 2.79 37 2.79
42 2.82
53 0.161 0.664 0.234- 68 2.75 47 2.75 54 2.76 63 2.76 34 2.78 43 2.79 55 2.79 49 2.79
62 2.80 51 2.80
54 0.911 0.913 0.237- 52 2.76 53 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 2.75 56 2.76 51 2.77 54 2.77 40 2.78 58 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 64 2.77 61 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 2.76 59 2.77 51 2.77 50 2.77 58 2.77 46 2.80 39 2.81
35 2.81
58 0.911 0.412 0.237- 60 2.74 51 2.75 59 2.77 64 2.77 57 2.77 55 2.78 35 2.80 44 2.81
36 2.81
59 0.912 0.162 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81
44 2.82
60 0.665 0.412 0.235- 58 2.74 59 2.76 64 2.77 44 2.77 41 2.78 52 2.79 42 2.79 49 2.81
62 2.81
61 0.411 0.913 0.237- 62 2.73 50 2.75 57 2.76 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80
45 2.83
62 0.412 0.666 0.234- 66 2.27 61 2.73 64 2.75 45 2.75 41 2.76 63 2.76 43 2.79 53 2.80
60 2.81 49 2.83
63 0.161 0.913 0.237- 57 2.76 62 2.76 59 2.76 53 2.76 61 2.77 54 2.78 46 2.79 47 2.81
45 2.82
64 0.662 0.663 0.237- 62 2.75 55 2.75 56 2.77 60 2.77 58 2.77 61 2.78 38 2.80 36 2.81
41 2.82
65 0.547 0.395 0.320- 69 1.06 66 1.67
66 0.449 0.560 0.304- 69 0.99 65 1.67 62 2.27 49 2.75
67 0.252 0.499 0.326- 70 0.97 68 1.56
68 0.104 0.632 0.324- 70 0.97 67 1.56 53 2.75
69 0.444 0.481 0.318- 66 0.99 65 1.06
70 0.153 0.531 0.323- 68 0.97 67 0.97
71 0.594 0.390 0.382-
72 0.330 0.521 0.400-
73 0.472 0.409 0.404-
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)
0.660954870 0.663165900 0.000638220
0.411158600 0.913094590 0.000439690
0.411162550 0.663192210 0.000575040
0.160895770 0.913241620 0.000683470
0.911022160 0.412983780 0.000713860
0.911367790 0.162806870 0.000976780
0.661267650 0.412945680 0.000692090
0.161287990 0.163164590 0.000825040
0.910908540 0.913091820 0.000797450
0.910693620 0.663188180 0.000496870
0.661006470 0.912942710 0.000658230
0.160849800 0.663178610 0.000384340
0.661245360 0.162621070 0.000837770
0.411319250 0.412782800 0.000547940
0.411160870 0.162898330 0.000974250
0.161145430 0.412810500 0.000718410
0.744590080 0.746012540 0.079750740
0.745099560 0.495771200 0.079643880
0.494773860 0.746324880 0.079549440
0.994684010 0.495974540 0.079506570
0.494887040 0.995886380 0.079890590
0.245323500 0.246462740 0.080262600
0.244781630 0.996749790 0.079532240
0.995525190 0.246025030 0.079957050
0.495045110 0.495761550 0.079323090
0.244447070 0.746186300 0.079214450
0.244909800 0.495751360 0.079308830
0.994521720 0.745903230 0.079453260
0.745082110 0.245601440 0.079730520
0.744469970 0.995977270 0.079969560
0.494703710 0.246018850 0.079932340
0.994757220 0.996020180 0.080014470
0.328720400 0.329426940 0.157999850
0.077860880 0.578915110 0.156688530
0.078635880 0.328985580 0.157844650
0.828267400 0.578492000 0.157349020
0.578019560 0.079001610 0.157896520
0.578109670 0.829165030 0.157684560
0.328084560 0.079610050 0.157840280
0.827888100 0.829784500 0.157408620
0.579143980 0.578948170 0.156873170
0.579561650 0.328366210 0.156955900
0.328450080 0.579755280 0.156230200
0.830060140 0.327578050 0.157295630
0.326868800 0.831570680 0.156646730
0.078250310 0.079612400 0.157870090
0.077750850 0.830056030 0.157192660
0.828515490 0.079012130 0.157853160
0.411547370 0.411714370 0.234861780
0.411605890 0.161068950 0.237234120
0.158915140 0.412949790 0.236408680
0.662151040 0.161466010 0.236720320
0.160674110 0.664475270 0.234451490
0.911072320 0.912649910 0.237064430
0.909698600 0.663450030 0.235619360
0.661402690 0.912411600 0.237089720
0.161360750 0.161969360 0.237275890
0.911333110 0.412136700 0.236884590
0.911887680 0.161829650 0.237244060
0.664536410 0.411990360 0.235237710
0.411404680 0.913372720 0.236912240
0.412069070 0.666498730 0.234091890
0.161395280 0.913345400 0.236835350
0.661806180 0.662766990 0.236858200
0.547119450 0.394855210 0.320090050
0.448512400 0.560244790 0.303624580
0.251627560 0.499452040 0.325934620
0.104345440 0.631917590 0.324298310
0.444099030 0.481377190 0.318099600
0.153227500 0.531251440 0.322542180
0.593820050 0.390026730 0.381933980
0.329805860 0.521094800 0.400440020
0.471510500 0.409187530 0.404399600
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)
0.66095487 0.66316590 0.00063822
0.41115860 0.91309459 0.00043969
0.41116255 0.66319221 0.00057504
0.16089577 0.91324162 0.00068347
0.91102216 0.41298378 0.00071386
0.91136779 0.16280687 0.00097678
0.66126765 0.41294568 0.00069209
0.16128799 0.16316459 0.00082504
0.91090854 0.91309182 0.00079745
0.91069362 0.66318818 0.00049687
0.66100647 0.91294271 0.00065823
0.16084980 0.66317861 0.00038434
0.66124536 0.16262107 0.00083777
0.41131925 0.41278280 0.00054794
0.41116087 0.16289833 0.00097425
0.16114543 0.41281050 0.00071841
0.74459008 0.74601254 0.07975074
0.74509956 0.49577120 0.07964388
0.49477386 0.74632488 0.07954944
0.99468401 0.49597454 0.07950657
0.49488704 0.99588638 0.07989059
0.24532350 0.24646274 0.08026260
0.24478163 0.99674979 0.07953224
0.99552519 0.24602503 0.07995705
0.49504511 0.49576155 0.07932309
0.24444707 0.74618630 0.07921445
0.24490980 0.49575136 0.07930883
0.99452172 0.74590323 0.07945326
0.74508211 0.24560144 0.07973052
0.74446997 0.99597727 0.07996956
0.49470371 0.24601885 0.07993234
0.99475722 0.99602018 0.08001447
0.32872040 0.32942694 0.15799985
0.07786088 0.57891511 0.15668853
0.07863588 0.32898558 0.15784465
0.82826740 0.57849200 0.15734902
0.57801956 0.07900161 0.15789652
0.57810967 0.82916503 0.15768456
0.32808456 0.07961005 0.15784028
0.82788810 0.82978450 0.15740862
0.57914398 0.57894817 0.15687317
0.57956165 0.32836621 0.15695590
0.32845008 0.57975528 0.15623020
0.83006014 0.32757805 0.15729563
0.32686880 0.83157068 0.15664673
0.07825031 0.07961240 0.15787009
0.07775085 0.83005603 0.15719266
0.82851549 0.07901213 0.15785316
0.41154737 0.41171437 0.23486178
0.41160589 0.16106895 0.23723412
0.15891514 0.41294979 0.23640868
0.66215104 0.16146601 0.23672032
0.16067411 0.66447527 0.23445149
0.91107232 0.91264991 0.23706443
0.90969860 0.66345003 0.23561936
0.66140269 0.91241160 0.23708972
0.16136075 0.16196936 0.23727589
0.91133311 0.41213670 0.23688459
0.91188768 0.16182965 0.23724406
0.66453641 0.41199036 0.23523771
0.41140468 0.91337272 0.23691224
0.41206907 0.66649873 0.23409189
0.16139528 0.91334540 0.23683535
0.66180618 0.66276699 0.23685820
0.54711945 0.39485521 0.32009005
0.44851240 0.56024479 0.30362458
0.25162756 0.49945204 0.32593462
0.10434544 0.63191759 0.32429831
0.44409903 0.48137719 0.31809960
0.15322750 0.53125144 0.32254218
0.59382005 0.39002673 0.38193398
0.32980586 0.52109480 0.40044002
0.47151050 0.40918753 0.40439960
position of ions in cartesian coordinates (Angst):
11.00416656 6.36741159 0.01854183
9.62016753 8.76711103 0.01277405
8.23489014 6.36766421 0.01670630
6.84634382 8.76852275 0.01985645
12.38976549 3.96527884 0.02073935
11.00675444 1.56319610 0.02837781
9.62055122 3.96491302 0.02010688
2.69267832 1.56663077 0.02396940
15.16082937 8.76708444 0.02316785
13.77311841 6.36762552 0.01443527
12.38936374 8.76565275 0.01912317
5.45962253 6.36753363 0.01116600
8.23264230 1.56141214 0.02433924
6.84849559 3.96334912 0.01591898
5.46151775 1.56407426 0.02830431
4.07499722 3.96361508 0.02087154
12.39067785 7.16286663 2.31695133
11.00912622 4.76016527 2.31384679
9.62272205 7.16586558 2.31110308
13.77737106 4.76211765 2.30985760
11.00740839 9.56203943 2.32101431
4.08613062 2.36642099 2.33182209
8.23930120 9.57032949 2.31060338
12.40111470 2.36221831 2.32294513
8.23674425 4.76007262 2.30452706
6.84660596 7.16453500 2.30137081
5.46346280 4.75997478 2.30411278
15.16103880 7.16181709 2.30830882
9.62212937 2.35815119 2.31636389
13.77501302 9.56291211 2.32330858
6.84852318 2.36215897 2.32222725
16.55016040 9.56332411 2.32461332
5.47065148 3.16300479 4.59027668
4.07242230 5.55847456 4.55217967
2.69554296 3.15876705 4.58576775
12.38975824 5.55441205 4.57136850
6.84638601 0.75853684 4.58727470
11.00587795 7.96125830 4.58111675
4.07875472 0.76437880 4.58564079
13.77858022 7.96720616 4.57310002
9.63028076 5.55879199 4.55754391
8.24582303 3.15282015 4.55994742
6.85533694 5.56654148 4.53886408
11.01870540 3.14525260 4.56981739
8.23373135 7.98435624 4.55096528
1.30888060 0.76440136 4.58650684
5.46338937 7.96981327 4.56682587
9.62366745 0.75863785 4.58601498
6.84510194 3.95309055 6.82330111
5.45631057 1.54650940 6.89222331
4.05104237 3.96495248 6.86824229
8.23628047 1.55032179 6.87729618
5.46486264 6.37998356 6.81138120
15.16019548 8.76284142 6.88729341
13.76353828 6.37013968 6.84531064
12.39081240 8.76055328 6.88802814
2.68685931 1.55515472 6.89343683
12.38851722 3.95714557 6.88206862
11.00710123 1.55381329 6.89251209
9.65149586 3.95574048 6.83422278
9.62443759 8.76978151 6.88287192
8.26327017 6.39941188 6.80093395
6.85245713 8.76951920 6.88063808
11.01139361 6.36358145 6.88130193
8.25471803 3.79121671 9.29938789
8.07830036 5.37921080 8.82102628
5.55845646 4.79550699 9.46918675
4.65987051 6.06737981 9.42164800
7.59217123 4.62196066 9.24156052
4.64378328 5.10083009 9.37062818
8.74571644 3.74485588 11.09610321
6.54518693 5.00331074 11.63374830
7.49589971 3.92882900 11.74878365
--------------------------------------------------------------------------------------------------------
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 4627 (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) : 0.4225893E+04 (-0.2538528E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14401.329379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006238 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851987
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -403239.93027716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.72083332
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00071807
eigenvalues EBANDS = 2468.20251044
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.89250340 eV
energy without entropy = 4225.89178533 energy(sigma->0) = 4225.89226404
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10976
total energy-change (2. order) :-0.4328446E+04 (-0.3928145E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14401.329379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006238 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851987
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -403239.93027716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.72083332
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00439509
eigenvalues EBANDS = -1860.23829865
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.55341885 eV
energy without entropy = -102.54902376 energy(sigma->0) = -102.55195382
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3240173E+03 (-0.3025318E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14401.329379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006238 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851987
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -403239.93027716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.72083332
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00938721
eigenvalues EBANDS = -2184.26940075
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.57073865 eV
energy without entropy = -426.58012586 energy(sigma->0) = -426.57386772
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10744
total energy-change (2. order) :-0.8573963E+01 (-0.8467830E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14401.329379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006238 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851987
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -403239.93027716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.72083332
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01116977
eigenvalues EBANDS = -2192.84514647
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.14470181 eV
energy without entropy = -435.15587157 energy(sigma->0) = -435.14842506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11072
total energy-change (2. order) :-0.2932343E+00 (-0.2924786E+00)
number of electron 674.0000008 magnetization 69.8699864
augmentation part 188.3163614 magnetization 53.6381877
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14401.329379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006238 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10045E+02 rms(broyden)= 0.10045E+02
rms(prec ) = 0.10122E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851987
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -403239.93027716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.72083332
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01125158
eigenvalues EBANDS = -2193.13846255
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.43793608 eV
energy without entropy = -435.44918766 energy(sigma->0) = -435.44168661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9690
total energy-change (2. order) : 0.4556934E+02 (-0.1112549E+02)
number of electron 674.0000009 magnetization 67.2341701
augmentation part 199.5114166 magnetization 50.6577133
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.900181 electrons x Angstroem
Tr[quadrupol] -14387.663036
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023706 eV
added-field ion interaction 7.564331 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73904E+01 rms(broyden)= 0.73898E+01
rms(prec ) = 0.79744E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8914
0.8914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.19290688
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402391.99561689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25310518
PAW double counting = 52149.80106276 -50441.81074905
entropy T*S EENTRO = 0.00509679
eigenvalues EBANDS = -2917.70267198
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.86859116 eV
energy without entropy = -389.87368795 energy(sigma->0) = -389.87029009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11464
total energy-change (2. order) :-0.4495047E+03 (-0.4819089E+02)
number of electron 674.0000007 magnetization 65.7709251
augmentation part 181.0200436 magnetization 45.3950196
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -6.826074 electrons x Angstroem
Tr[quadrupol] -14395.058704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.363138 eV
added-field ion interaction -342.489351 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15324E+02 rms(broyden)= 0.15324E+02
rms(prec ) = 0.20735E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5911
1.0440 0.1382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.79979256
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -403217.38542190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.15803424
PAW double counting = 55974.26425403 -54297.68910992
entropy T*S EENTRO = 0.00662902
eigenvalues EBANDS = -2151.91573595
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.37328277 eV
energy without entropy = -839.37991179 energy(sigma->0) = -839.37549244
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9965
total energy-change (2. order) : 0.3418766E+03 (-0.1142065E+02)
number of electron 674.0000009 magnetization 62.8701900
augmentation part 195.3646592 magnetization 51.0225709
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 1.890198 electrons x Angstroem
Tr[quadrupol] -14403.770252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.104523 eV
added-field ion interaction 83.558993 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92028E+01 rms(broyden)= 0.92024E+01
rms(prec ) = 0.10309E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6173
1.3772 0.3139 0.1609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1437.10675105
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402994.49707855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.47047750
PAW double counting = 57918.06891507 -56265.68762307
entropy T*S EENTRO = -0.00082993
eigenvalues EBANDS = -2435.34554897
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.49666174 eV
energy without entropy = -497.49583181 energy(sigma->0) = -497.49638509
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10160
total energy-change (2. order) : 0.6805574E+02 (-0.6766023E+01)
number of electron 674.0000009 magnetization 59.9612314
augmentation part 199.3608875 magnetization 50.0635707
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.811678 electrons x Angstroem
Tr[quadrupol] -14381.945166
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019274 eV
added-field ion interaction -28.616216 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62117E+01 rms(broyden)= 0.62113E+01
rms(prec ) = 0.85366E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7163
1.7035 0.6777 0.3649 0.1191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.01679203
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402369.16329008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.23531430
PAW double counting = 60809.37784335 -59187.83348556
entropy T*S EENTRO = 0.00118168
eigenvalues EBANDS = -2854.46355074
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.44091985 eV
energy without entropy = -429.44210153 energy(sigma->0) = -429.44131375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10336
total energy-change (2. order) : 0.5139472E+02 (-0.3982661E+01)
number of electron 674.0000009 magnetization 57.8060475
augmentation part 200.0261963 magnetization 42.6846788
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -2.326477 electrons x Angstroem
Tr[quadrupol] -14410.852015
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.158342 eV
added-field ion interaction -109.786641 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34784E+01 rms(broyden)= 0.34783E+01
rms(prec ) = 0.49521E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7182
1.8180 0.6528 0.6528 0.3456 0.1216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1243.70729885
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -403044.18690449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.29406336
PAW double counting = 61416.74771248 -59789.45863804
entropy T*S EENTRO = -0.01739320
eigenvalues EBANDS = -2057.52061038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.04619626 eV
energy without entropy = -378.02880306 energy(sigma->0) = -378.04039853
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10435
total energy-change (2. order) :-0.9559095E+01 (-0.2183345E+01)
number of electron 674.0000009 magnetization 56.2692351
augmentation part 200.3555291 magnetization 40.3736934
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.520247 electrons x Angstroem
Tr[quadrupol] -14421.712036
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007918 eV
added-field ion interaction -26.102715 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45843E+01 rms(broyden)= 0.45838E+01
rms(prec ) = 0.60297E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6899
2.1260 0.6702 0.4769 0.4769 0.1222 0.2671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.54164839
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -403187.08272984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.45592679
PAW double counting = 62018.59616777 -60394.04319156
entropy T*S EENTRO = -0.01747198
eigenvalues EBANDS = -2004.44391645
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.60529173 eV
energy without entropy = -387.58781975 energy(sigma->0) = -387.59946773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9979
total energy-change (2. order) : 0.1348198E+02 (-0.5983859E+00)
number of electron 674.0000009 magnetization 55.3904276
augmentation part 200.5192637 magnetization 39.6906937
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.210648 electrons x Angstroem
Tr[quadrupol] -14416.081094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001298 eV
added-field ion interaction -9.940494 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28893E+01 rms(broyden)= 0.28892E+01
rms(prec ) = 0.36547E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6606
2.0137 0.5109 0.5109 0.5957 0.5957 0.1220 0.2754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.71048946
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -403074.27563181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.30283240
PAW double counting = 62707.14949278 -61090.60207982
entropy T*S EENTRO = -0.00062048
eigenvalues EBANDS = -2110.79607281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.12331512 eV
energy without entropy = -374.12269464 energy(sigma->0) = -374.12310830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10198
total energy-change (2. order) : 0.1837809E+01 (-0.3180495E+00)
number of electron 674.0000009 magnetization 54.4028570
augmentation part 201.1545789 magnetization 38.1453806
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.205256 electrons x Angstroem
Tr[quadrupol] -14407.972023
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001233 eV
added-field ion interaction 7.848821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20610E+01 rms(broyden)= 0.20610E+01
rms(prec ) = 0.26607E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6391
2.0606 0.6467 0.6467 0.5499 0.1221 0.4143 0.4143 0.2581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.49986991
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402878.87164241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97714516
PAW double counting = 62419.26854076 -60800.93327068
entropy T*S EENTRO = 0.00356858
eigenvalues EBANDS = -2322.61799277
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.28550629 eV
energy without entropy = -372.28907487 energy(sigma->0) = -372.28669582
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10243
total energy-change (2. order) :-0.1479182E+01 (-0.1848949E+00)
number of electron 674.0000009 magnetization 52.6858735
augmentation part 201.1184031 magnetization 37.0836213
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.363596 electrons x Angstroem
Tr[quadrupol] -14402.575843
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003868 eV
added-field ion interaction 12.818806 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13322E+01 rms(broyden)= 0.13321E+01
rms(prec ) = 0.14507E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6448
2.1164 0.8011 0.8011 0.5530 0.4468 0.4468 0.1221 0.2813 0.2345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.46722022
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402779.88956311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.64928679
PAW double counting = 62528.19184177 -60910.85421252
entropy T*S EENTRO = -0.01556825
eigenvalues EBANDS = -2423.70196811
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.76468804 eV
energy without entropy = -373.74911979 energy(sigma->0) = -373.75949862
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10422
total energy-change (2. order) :-0.5298718E+01 (-0.1358437E+00)
number of electron 674.0000009 magnetization 50.8087944
augmentation part 201.1327561 magnetization 35.6061906
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.503802 electrons x Angstroem
Tr[quadrupol] -14397.739350
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007425 eV
added-field ion interaction 14.755564 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14697E+01 rms(broyden)= 0.14697E+01
rms(prec ) = 0.17087E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6575
2.0478 0.8559 0.8559 0.6706 0.6706 0.4407 0.4407 0.1221 0.2546 0.2165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.40041984
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402702.84949810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.76947962
PAW double counting = 62716.61250437 -61100.39328831
entropy T*S EENTRO = -0.01507959
eigenvalues EBANDS = -2502.97621948
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.06340648 eV
energy without entropy = -379.04832689 energy(sigma->0) = -379.05837995
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10565
total energy-change (2. order) :-0.3223287E+01 (-0.1538240E+00)
number of electron 674.0000009 magnetization 48.6426701
augmentation part 200.7591844 magnetization 33.0788103
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.376570 electrons x Angstroem
Tr[quadrupol] -14398.970488
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004148 eV
added-field ion interaction 9.905606 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12406E+01 rms(broyden)= 0.12406E+01
rms(prec ) = 0.14526E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6821
1.9936 1.1058 1.1058 0.7312 0.7312 0.1221 0.4613 0.3843 0.3843 0.2855
0.1980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.55373901
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402752.26135209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.88653731
PAW double counting = 62663.99218366 -61045.04267409
entropy T*S EENTRO = -0.00652537
eigenvalues EBANDS = -2452.79687684
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.28669325 eV
energy without entropy = -382.28016788 energy(sigma->0) = -382.28451812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10950
total energy-change (2. order) :-0.4330514E+01 (-0.1693049E+00)
number of electron 674.0000009 magnetization 45.9313613
augmentation part 200.3433156 magnetization 30.8142049
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.218259 electrons x Angstroem
Tr[quadrupol] -14401.075455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001394 eV
added-field ion interaction 5.090070 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96421E+00 rms(broyden)= 0.96419E+00
rms(prec ) = 0.10988E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7095
2.1412 1.3273 1.3273 0.7137 0.7137 0.6786 0.3855 0.3855 0.1221 0.2848
0.2429 0.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.74095805
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402821.81676227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.76974439
PAW double counting = 62617.17531801 -60996.01913267
entropy T*S EENTRO = -0.00548412
eigenvalues EBANDS = -2381.85012333
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.61720678 eV
energy without entropy = -386.61172266 energy(sigma->0) = -386.61537874
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10813
total energy-change (2. order) :-0.4178315E+01 (-0.1189649E+00)
number of electron 674.0000009 magnetization 43.6538113
augmentation part 200.2288444 magnetization 29.0613834
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.189291 electrons x Angstroem
Tr[quadrupol] -14401.115735
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001048 eV
added-field ion interaction 8.932681 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83135E+00 rms(broyden)= 0.83133E+00
rms(prec ) = 0.10222E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7179
2.1777 1.8100 1.1114 0.7215 0.7215 0.7091 0.4280 0.4280 0.3896 0.1221
0.2616 0.2616 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.58391408
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402838.24841464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.90560292
PAW double counting = 62632.12336024 -61010.82000501
entropy T*S EENTRO = -0.00892693
eigenvalues EBANDS = -2370.71932724
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.79552142 eV
energy without entropy = -390.78659448 energy(sigma->0) = -390.79254577
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10871
total energy-change (2. order) :-0.3269296E+01 (-0.8892341E-01)
number of electron 674.0000009 magnetization 41.2696113
augmentation part 200.2841883 magnetization 27.5569251
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.239086 electrons x Angstroem
Tr[quadrupol] -14400.316770
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001672 eV
added-field ion interaction 13.422508 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82564E+00 rms(broyden)= 0.82563E+00
rms(prec ) = 0.10266E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7316
2.1907 2.1907 0.7697 0.7697 0.8586 0.8586 0.5933 0.4170 0.4170 0.1221
0.3555 0.2751 0.2328 0.1915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.07311740
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402817.27640133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.64667910
PAW double counting = 62587.19959841 -60966.02483439
entropy T*S EENTRO = -0.01222240
eigenvalues EBANDS = -2397.05902934
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.06481740 eV
energy without entropy = -394.05259500 energy(sigma->0) = -394.06074326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11307
total energy-change (2. order) :-0.2992631E+01 (-0.9073918E-01)
number of electron 674.0000009 magnetization 39.6058224
augmentation part 200.3708391 magnetization 26.9570514
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.325801 electrons x Angstroem
Tr[quadrupol] -14399.697330
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003105 eV
added-field ion interaction 18.290753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70131E+00 rms(broyden)= 0.70130E+00
rms(prec ) = 0.81580E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7287
2.2281 2.2281 0.9426 0.9426 0.7961 0.7961 0.5740 0.5740 0.3833 0.3833
0.1221 0.2816 0.2442 0.2442 0.1906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.93992949
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402793.92401879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.42864628
PAW double counting = 62463.22653019 -60841.47334766
entropy T*S EENTRO = -0.01901481
eigenvalues EBANDS = -2426.62444821
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.05744835 eV
energy without entropy = -397.03843354 energy(sigma->0) = -397.05111008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10761
total energy-change (2. order) :-0.1802020E+01 (-0.4005336E-01)
number of electron 674.0000009 magnetization 37.2052868
augmentation part 200.4082394 magnetization 25.3071793
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.387061 electrons x Angstroem
Tr[quadrupol] -14399.270885
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004383 eV
added-field ion interaction 21.729943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65592E+00 rms(broyden)= 0.65592E+00
rms(prec ) = 0.74836E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7395
2.5803 1.9589 1.1430 1.1430 0.7500 0.7500 0.6736 0.6736 0.3969 0.3969
0.1221 0.3094 0.2646 0.2646 0.1911 0.2137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.37784163
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402780.25774793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.12225012
PAW double counting = 62414.03900340 -60792.14749887
entropy T*S EENTRO = -0.02261245
eigenvalues EBANDS = -2444.35897931
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.85946825 eV
energy without entropy = -398.83685580 energy(sigma->0) = -398.85193076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11393
total energy-change (2. order) :-0.2119650E+01 (-0.5529065E-01)
number of electron 674.0000009 magnetization 31.8034840
augmentation part 200.4172418 magnetization 20.7561992
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.445559 electrons x Angstroem
Tr[quadrupol] -14398.744200
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005808 eV
added-field ion interaction 25.014089 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68567E+00 rms(broyden)= 0.68567E+00
rms(prec ) = 0.79907E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8580
3.7404 2.2250 1.4921 1.4921 0.7412 0.7412 0.6729 0.6729 0.6732 0.3987
0.3987 0.1221 0.3123 0.2708 0.2404 0.1912 0.2003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.66056315
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402767.07162402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.60136492
PAW double counting = 62381.06599737 -60759.24131771
entropy T*S EENTRO = -0.01617167
eigenvalues EBANDS = -2461.36620559
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.97911840 eV
energy without entropy = -400.96294673 energy(sigma->0) = -400.97372785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12833
total energy-change (2. order) :-0.3742556E+01 (-0.1843282E+00)
number of electron 674.0000009 magnetization 28.0623783
augmentation part 200.2583342 magnetization 19.1513951
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.393553 electrons x Angstroem
Tr[quadrupol] -14399.510994
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004531 eV
added-field ion interaction 19.746014 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65263E+00 rms(broyden)= 0.65262E+00
rms(prec ) = 0.73620E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9022
4.6897 2.3818 1.5651 1.5651 0.7504 0.7504 0.6795 0.6795 0.6929 0.3939
0.3939 0.1221 0.3810 0.2924 0.2703 0.2418 0.1911 0.1986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.39376453
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402783.93147825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.99811828
PAW double counting = 62259.12794207 -60636.49497076
entropy T*S EENTRO = -0.02239496
eigenvalues EBANDS = -2441.18093063
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.72167457 eV
energy without entropy = -404.69927961 energy(sigma->0) = -404.71420958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12046
total energy-change (2. order) :-0.2445132E+01 (-0.7691395E-01)
number of electron 674.0000009 magnetization 26.2385553
augmentation part 200.1456624 magnetization 18.8123201
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.276450 electrons x Angstroem
Tr[quadrupol] -14400.878456
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002236 eV
added-field ion interaction 13.045693 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51634E+00 rms(broyden)= 0.51633E+00
rms(prec ) = 0.54533E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8899
5.0416 2.3861 1.6008 1.6008 0.7542 0.7542 0.6993 0.6993 0.6371 0.3890
0.3890 0.3909 0.1221 0.2702 0.2733 0.2733 0.2358 0.1912 0.2002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.69573878
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402806.72276611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.09083493
PAW double counting = 62147.51800717 -60524.08002953
entropy T*S EENTRO = -0.02479091
eigenvalues EBANDS = -2413.03207578
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.16680629 eV
energy without entropy = -407.14201538 energy(sigma->0) = -407.15854266
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.1558000E+01 (-0.1801104E-01)
number of electron 674.0000009 magnetization 25.2755744
augmentation part 200.1006254 magnetization 18.7026417
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.199748 electrons x Angstroem
Tr[quadrupol] -14402.057427
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001167 eV
added-field ion interaction 16.577739 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48640E+00 rms(broyden)= 0.48640E+00
rms(prec ) = 0.50294E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8563
5.1059 2.3898 1.6120 1.6120 0.7549 0.7549 0.7032 0.7032 0.6214 0.3872
0.3872 0.3469 0.1221 0.2918 0.2918 0.2700 0.2378 0.1912 0.2016 0.1414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.22885309
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402819.14490043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.73389219
PAW double counting = 62113.55917015 -60489.97703241
entropy T*S EENTRO = -0.02825236
eigenvalues EBANDS = -2404.48481202
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.72480664 eV
energy without entropy = -408.69655427 energy(sigma->0) = -408.71538918
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10573
total energy-change (2. order) :-0.6841672E+00 (-0.5103385E-02)
number of electron 674.0000009 magnetization 25.7454711
augmentation part 200.0878306 magnetization 19.6777972
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.156595 electrons x Angstroem
Tr[quadrupol] -14402.207576
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000717 eV
added-field ion interaction 10.193058 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48979E+00 rms(broyden)= 0.48979E+00
rms(prec ) = 0.50536E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8587
4.9842 2.3048 1.5664 1.5664 0.8593 0.7552 0.7552 0.6975 0.6975 0.5849
0.5849 0.3969 0.3969 0.1221 0.3677 0.3177 0.2704 0.2404 0.1912 0.1995
0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.84462251
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402825.07286969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.12792733
PAW double counting = 62101.45259039 -60477.86573526
entropy T*S EENTRO = -0.02880449
eigenvalues EBANDS = -2392.25497980
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.40897387 eV
energy without entropy = -409.38016937 energy(sigma->0) = -409.39937237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10184
total energy-change (2. order) : 0.2013989E+00 (-0.9311120E-03)
number of electron 674.0000009 magnetization 27.5923552
augmentation part 200.0956276 magnetization 21.2672300
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.177712 electrons x Angstroem
Tr[quadrupol] -14402.015309
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000924 eV
added-field ion interaction 9.976926 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48501E+00 rms(broyden)= 0.48501E+00
rms(prec ) = 0.50038E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8901
4.9076 2.0107 2.2542 1.5275 1.5275 0.7584 0.7584 0.6750 0.6750 0.6792
0.6792 0.5325 0.3996 0.3996 0.1221 0.3217 0.2751 0.2751 0.2411 0.1911
0.1988 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.62828354
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402822.45424889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.29833904
PAW double counting = 62109.46033576 -60485.91756075
entropy T*S EENTRO = -0.02896812
eigenvalues EBANDS = -2394.58203069
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.20757495 eV
energy without entropy = -409.17860683 energy(sigma->0) = -409.19791891
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11735
total energy-change (2. order) : 0.5920458E+00 (-0.6480886E-02)
number of electron 674.0000009 magnetization 30.3692013
augmentation part 200.1322086 magnetization 23.0156205
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.240279 electrons x Angstroem
Tr[quadrupol] -14401.724780
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001689 eV
added-field ion interaction 21.375419 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47629E+00 rms(broyden)= 0.47629E+00
rms(prec ) = 0.49204E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9611
4.9978 3.6155 2.3147 1.5041 1.5041 0.7579 0.7579 0.8802 0.8802 0.6699
0.6699 0.6212 0.3960 0.3960 0.1221 0.3624 0.3003 0.2846 0.2685 0.2408
0.1911 0.1989 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.02601118
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402811.86367982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.82453231
PAW double counting = 62138.57324356 -60515.21596727
entropy T*S EENTRO = -0.02551590
eigenvalues EBANDS = -2416.32242836
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.61552914 eV
energy without entropy = -408.59001325 energy(sigma->0) = -408.60702385
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13353
total energy-change (2. order) :-0.1384907E+00 (-0.1070001E-01)
number of electron 674.0000009 magnetization 34.3196217
augmentation part 200.1660729 magnetization 25.4630195
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.331957 electrons x Angstroem
Tr[quadrupol] -14401.508005
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003224 eV
added-field ion interaction 34.483311 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45895E+00 rms(broyden)= 0.45894E+00
rms(prec ) = 0.46712E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0238
5.4812 4.9906 2.3641 1.4939 1.4939 0.9828 0.9828 0.7546 0.7546 0.6841
0.6841 0.5153 0.5153 0.3954 0.3954 0.1221 0.3264 0.3130 0.2691 0.2405
0.2502 0.1911 0.1988 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.13236822
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402797.34891373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.98679582
PAW double counting = 62132.88366311 -60509.39402916
entropy T*S EENTRO = -0.01154003
eigenvalues EBANDS = -2444.39063920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.75401981 eV
energy without entropy = -408.74247978 energy(sigma->0) = -408.75017313
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13732
total energy-change (2. order) :-0.1648801E+00 (-0.1263510E-01)
number of electron 674.0000009 magnetization 32.3596957
augmentation part 200.1852463 magnetization 22.2929908
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.426087 electrons x Angstroem
Tr[quadrupol] -14399.530630
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005311 eV
added-field ion interaction 31.548621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58882E+00 rms(broyden)= 0.58881E+00
rms(prec ) = 0.59702E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9523
5.2331 4.2338 2.3267 1.4927 1.4927 0.9868 0.9868 0.7553 0.7553 0.6740
0.6740 0.5692 0.4865 0.3958 0.3958 0.2697 0.1221 0.3245 0.3093 0.2697
0.2406 0.2507 0.1911 0.1988 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.19559140
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402770.66656374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.23575708
PAW double counting = 62148.82077901 -60525.34672426
entropy T*S EENTRO = -0.00835336
eigenvalues EBANDS = -2468.53766121
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.91889994 eV
energy without entropy = -408.91054658 energy(sigma->0) = -408.91611548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10709
total energy-change (2. order) :-0.5832994E+00 (-0.2431655E-02)
number of electron 674.0000009 magnetization 20.7088945
augmentation part 200.1715112 magnetization 11.1219307
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.357737 electrons x Angstroem
Tr[quadrupol] -14399.991239
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003744 eV
added-field ion interaction 21.151017 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53637E+00 rms(broyden)= 0.53637E+00
rms(prec ) = 0.54989E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9891
7.2959 2.1923 1.8703 1.8703 1.5701 1.5701 1.0955 1.0955 0.7546 0.7546
0.6674 0.6674 0.5986 0.5986 0.3966 0.3966 0.1221 0.3390 0.3086 0.2672
0.2672 0.2408 0.1911 0.1988 0.2152 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.79955506
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402784.97880591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.56749791
PAW double counting = 62133.09693971 -60509.55439176
entropy T*S EENTRO = -0.00908597
eigenvalues EBANDS = -2443.81218350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.50219930 eV
energy without entropy = -409.49311332 energy(sigma->0) = -409.49917064
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16437
total energy-change (2. order) :-0.2480652E+01 (-0.1209443E+00)
number of electron 674.0000009 magnetization 13.6060319
augmentation part 200.0473726 magnetization 8.7231280
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.091293 electrons x Angstroem
Tr[quadrupol] -14405.421962
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000244 eV
added-field ion interaction -7.576691 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58453E+00 rms(broyden)= 0.58450E+00
rms(prec ) = 0.63188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0880
9.8010 2.1085 2.1085 2.1390 1.6780 1.6780 1.1577 1.1577 0.7547 0.7547
0.6911 0.6911 0.5919 0.5919 0.3969 0.3969 0.1221 0.3823 0.3435 0.3014
0.2730 0.2597 0.2408 0.1717 0.1912 0.1989 0.1941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.07534702
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402874.00021737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.22034431
PAW double counting = 62049.18767822 -60425.47275432
entropy T*S EENTRO = -0.02386447
eigenvalues EBANDS = -2326.35765995
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.98285140 eV
energy without entropy = -411.95898694 energy(sigma->0) = -411.97489658
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15280
total energy-change (2. order) :-0.9046530E+00 (-0.3707241E-01)
number of electron 674.0000009 magnetization 5.1886925
augmentation part 199.9761619 magnetization 2.9708937
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.362485 electrons x Angstroem
Tr[quadrupol] -14408.119401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003844 eV
added-field ion interaction -33.328396 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54885E+00 rms(broyden)= 0.54883E+00
rms(prec ) = 0.58984E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2031
13.5448 1.9954 1.9954 2.1448 1.8586 1.8586 1.1356 1.1356 0.7552 0.7552
0.7092 0.7092 0.5987 0.5987 0.5110 0.3963 0.3963 0.1221 0.3615 0.3057
0.2866 0.2691 0.2407 0.2523 0.1988 0.1911 0.1716 0.1875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.32004128
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402922.87753439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.39694332
PAW double counting = 62015.85227991 -60392.33176719
entropy T*S EENTRO = -0.00453141
eigenvalues EBANDS = -2251.63121107
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.88750438 eV
energy without entropy = -412.88297297 energy(sigma->0) = -412.88599391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15172
total energy-change (2. order) :-0.8192776E+00 (-0.3322871E-01)
number of electron 674.0000009 magnetization 3.6554595
augmentation part 199.9659419 magnetization 2.7983696
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.677125 electrons x Angstroem
Tr[quadrupol] -14411.262294
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013413 eV
added-field ion interaction -60.237456 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36758E+00 rms(broyden)= 0.36757E+00
rms(prec ) = 0.40803E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1901
14.1342 2.1011 1.9189 1.9189 1.9422 1.9422 1.1012 1.1012 0.7557 0.7557
0.7369 0.7369 0.6128 0.6128 0.3954 0.3954 0.4076 0.4076 0.1221 0.3191
0.2836 0.2836 0.2801 0.2411 0.2569 0.1988 0.1911 0.1717 0.1874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.40141229
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402971.49437073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.61935665
PAW double counting = 61955.81515461 -60332.40199064
entropy T*S EENTRO = 0.01335910
eigenvalues EBANDS = -2176.04797848
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.70678203 eV
energy without entropy = -413.72014113 energy(sigma->0) = -413.71123506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11126
total energy-change (2. order) :-0.4075279E+00 (-0.2354184E-02)
number of electron 674.0000009 magnetization 3.5772257
augmentation part 199.8596391 magnetization 3.0238861
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.732085 electrons x Angstroem
Tr[quadrupol] -14411.787363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015679 eV
added-field ion interaction -65.126758 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35730E+00 rms(broyden)= 0.35721E+00
rms(prec ) = 0.40116E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1599
14.1329 2.0965 1.9912 1.9912 1.8948 1.8948 1.0712 1.0712 0.7558 0.7558
0.7406 0.7406 0.6241 0.6241 0.3964 0.3964 0.3803 0.3803 0.1221 0.3455
0.3455 0.3121 0.2729 0.2615 0.2411 0.2139 0.1988 0.1911 0.1716 0.1837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1288.50984420
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402977.22952316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.19842055
PAW double counting = 61957.76496340 -60334.52075960
entropy T*S EENTRO = 0.00132781
eigenvalues EBANDS = -2165.22685833
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.11430997 eV
energy without entropy = -414.11563778 energy(sigma->0) = -414.11475257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10354
total energy-change (2. order) : 0.6408398E-01 (-0.4902092E-03)
number of electron 674.0000009 magnetization 5.4507654
augmentation part 199.9820384 magnetization 4.9498228
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.723576 electrons x Angstroem
Tr[quadrupol] -14411.663259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015317 eV
added-field ion interaction -64.369785 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32830E+00 rms(broyden)= 0.32825E+00
rms(prec ) = 0.36622E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1862
14.5909 2.2417 2.2417 1.8548 1.7974 1.7974 1.2159 1.2159 0.9391 0.9391
0.7564 0.7564 0.6449 0.6449 0.6074 0.6074 0.3966 0.3966 0.4210 0.1221
0.3528 0.3041 0.2783 0.2669 0.2406 0.2497 0.1989 0.1911 0.1716 0.1860
0.1460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1289.26717939
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402970.97634347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.25139772
PAW double counting = 61960.89310213 -60337.71850104
entropy T*S EENTRO = 0.00482941
eigenvalues EBANDS = -2172.16016529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.05022599 eV
energy without entropy = -414.05505541 energy(sigma->0) = -414.05183580
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13530
total energy-change (2. order) :-0.7099588E+00 (-0.4061122E-02)
number of electron 674.0000009 magnetization 3.2165721
augmentation part 200.0035392 magnetization 2.4317014
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.647016 electrons x Angstroem
Tr[quadrupol] -14410.885991
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012247 eV
added-field ion interaction -57.558997 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28877E+00 rms(broyden)= 0.28877E+00
rms(prec ) = 0.33704E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2960
18.2079 2.1158 2.1158 2.1589 2.1589 1.4556 1.4556 1.5111 0.9709 0.9709
0.7555 0.7555 0.6554 0.6554 0.6174 0.5518 0.5518 0.3964 0.3964 0.1221
0.3605 0.3128 0.2920 0.2770 0.2655 0.2412 0.2412 0.1989 0.1911 0.1717
0.1861 0.1562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.08103723
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402950.18602975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.41717938
PAW double counting = 62018.15750787 -60395.53008269
entropy T*S EENTRO = 0.00695613
eigenvalues EBANDS = -2199.09502814
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.76018481 eV
energy without entropy = -414.76714094 energy(sigma->0) = -414.76250352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13890
total energy-change (2. order) :-0.4286460E+00 (-0.5081182E-02)
number of electron 674.0000009 magnetization 1.6073860
augmentation part 200.0891569 magnetization 1.2313528
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.718312 electrons x Angstroem
Tr[quadrupol] -14411.440536
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015095 eV
added-field ion interaction -59.615146 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20097E+00 rms(broyden)= 0.20096E+00
rms(prec ) = 0.22513E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3526
20.6749 2.2890 2.2890 1.9320 1.9320 1.5174 1.5174 1.5645 1.0191 1.0191
0.7549 0.7549 0.6957 0.6957 0.6155 0.5683 0.5683 0.3966 0.3966 0.4492
0.1221 0.3435 0.3090 0.2824 0.2808 0.2609 0.2409 0.2382 0.1989 0.1911
0.1716 0.1862 0.1595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.02204130
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402935.04189543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.73403562
PAW double counting = 62021.41835824 -60399.42214951
entropy T*S EENTRO = 0.00164518
eigenvalues EBANDS = -2211.28914140
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.18883085 eV
energy without entropy = -415.19047603 energy(sigma->0) = -415.18937924
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12038
total energy-change (2. order) :-0.8307781E-01 (-0.1701021E-02)
number of electron 674.0000009 magnetization 1.0446557
augmentation part 200.0814876 magnetization 0.9774365
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.778597 electrons x Angstroem
Tr[quadrupol] -14412.108853
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017735 eV
added-field ion interaction -62.295429 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18339E+00 rms(broyden)= 0.18339E+00
rms(prec ) = 0.20843E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3694
21.9075 2.4170 2.4170 1.8761 1.8761 1.6151 1.5384 1.5384 1.0589 1.0589
0.7552 0.7552 0.7199 0.7199 0.5638 0.5638 0.5730 0.5730 0.3967 0.3967
0.1221 0.3478 0.3158 0.3050 0.2749 0.2653 0.2401 0.2469 0.2127 0.1989
0.1911 0.1861 0.1716 0.1619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1291.33911764
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402940.80120863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.56743643
PAW double counting = 62010.27921068 -60388.32318807
entropy T*S EENTRO = 0.00063428
eigenvalues EBANDS = -2202.72218614
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.27190866 eV
energy without entropy = -415.27254294 energy(sigma->0) = -415.27212009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10720
total energy-change (2. order) :-0.1674486E+00 (-0.6179982E-03)
number of electron 674.0000009 magnetization 1.0274155
augmentation part 200.0818115 magnetization 1.0678772
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.783547 electrons x Angstroem
Tr[quadrupol] -14412.213662
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017961 eV
added-field ion interaction -60.353631 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16176E+00 rms(broyden)= 0.16176E+00
rms(prec ) = 0.18701E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3572
22.2898 2.4897 2.4897 1.8688 1.8688 1.5626 1.5626 1.6049 1.0716 1.0716
0.7554 0.7554 0.7409 0.7409 0.5519 0.5519 0.5534 0.5534 0.3965 0.3965
0.4212 0.3727 0.1221 0.3139 0.2832 0.2797 0.2637 0.2395 0.2395 0.1988
0.1911 0.1868 0.1716 0.1762 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.28068933
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402935.63130691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.33427320
PAW double counting = 62015.00379050 -60393.13975896
entropy T*S EENTRO = 0.00046700
eigenvalues EBANDS = -2209.67578657
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.43935725 eV
energy without entropy = -415.43982425 energy(sigma->0) = -415.43951292
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10526
total energy-change (2. order) :-0.1442014E+00 (-0.3640844E-03)
number of electron 674.0000009 magnetization 1.0712555
augmentation part 200.0873231 magnetization 1.1108931
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.768131 electrons x Angstroem
Tr[quadrupol] -14412.043873
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017261 eV
added-field ion interaction -56.874430 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13803E+00 rms(broyden)= 0.13803E+00
rms(prec ) = 0.15982E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3533
22.5686 2.5201 2.5201 1.8639 1.8639 1.6068 1.6068 1.5738 1.1330 1.1330
0.7560 0.7560 0.8027 0.8027 0.6081 0.6081 0.5791 0.5791 0.5842 0.3965
0.3965 0.3678 0.1221 0.3251 0.3025 0.2713 0.2713 0.2516 0.2408 0.2295
0.1989 0.1911 0.1862 0.1716 0.1649 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.76059006
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402926.02086092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.12941668
PAW double counting = 62024.44629099 -60402.68750057
entropy T*S EENTRO = -0.00056194
eigenvalues EBANDS = -2222.59920808
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.58355862 eV
energy without entropy = -415.58299668 energy(sigma->0) = -415.58337130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11399
total energy-change (2. order) :-0.1736075E+00 (-0.6348449E-03)
number of electron 674.0000009 magnetization 0.9090345
augmentation part 200.1023488 magnetization 0.9372145
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.731321 electrons x Angstroem
Tr[quadrupol] -14411.580786
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015646 eV
added-field ion interaction -51.966927 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11707E+00 rms(broyden)= 0.11707E+00
rms(prec ) = 0.13734E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3542
22.8707 2.5662 2.5662 1.8735 1.8735 1.8499 1.5123 1.5123 1.2212 1.2212
0.9284 0.9284 0.7557 0.7557 0.6454 0.6454 0.5913 0.5913 0.6035 0.3966
0.3966 0.4021 0.1221 0.3463 0.3131 0.2949 0.2760 0.2655 0.2406 0.2459
0.2177 0.1989 0.1911 0.1860 0.1716 0.1636 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.66970762
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402907.94434825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.85275041
PAW double counting = 62032.89214511 -60411.25314508
entropy T*S EENTRO = -0.00034283
eigenvalues EBANDS = -2245.36220831
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.75716616 eV
energy without entropy = -415.75682334 energy(sigma->0) = -415.75705189
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12816
total energy-change (2. order) :-0.7430221E-01 (-0.1571413E-02)
number of electron 674.0000009 magnetization 0.8111955
augmentation part 200.1383043 magnetization 0.8568829
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.658237 electrons x Angstroem
Tr[quadrupol] -14410.642739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012675 eV
added-field ion interaction -40.881889 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85140E-01 rms(broyden)= 0.85138E-01
rms(prec ) = 0.97663E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3567
22.9551 2.8170 2.8170 2.1364 1.8846 1.8846 1.5517 1.5517 1.1713 1.1713
0.9598 0.9598 0.7554 0.7554 0.6656 0.6656 0.5844 0.5844 0.5611 0.5611
0.3966 0.3966 0.3614 0.3614 0.1221 0.3114 0.2942 0.2747 0.2641 0.2408
0.2442 0.2174 0.1989 0.1911 0.1860 0.1716 0.1636 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.75771707
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402869.85964432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.59846869
PAW double counting = 62038.19336270 -60416.68783891
entropy T*S EENTRO = -0.00065667
eigenvalues EBANDS = -2294.22115209
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.83146838 eV
energy without entropy = -415.83081171 energy(sigma->0) = -415.83124949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11882
total energy-change (2. order) :-0.8366923E-01 (-0.7092027E-03)
number of electron 674.0000009 magnetization 0.8696849
augmentation part 200.1583604 magnetization 0.8997069
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.588874 electrons x Angstroem
Tr[quadrupol] -14409.647946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010145 eV
added-field ion interaction -34.816908 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64482E-01 rms(broyden)= 0.64480E-01
rms(prec ) = 0.72260E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3551
22.8852 3.1168 3.1168 2.1925 1.8875 1.8875 1.6271 1.6271 1.1163 1.1163
1.0095 1.0095 0.7554 0.7554 0.6778 0.6778 0.6093 0.6093 0.6315 0.6315
0.3965 0.3965 0.4335 0.3552 0.1221 0.3148 0.2972 0.2760 0.2760 0.2658
0.2408 0.2453 0.2160 0.1989 0.1911 0.1860 0.1716 0.1636 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.82522911
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402842.39046973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41034469
PAW double counting = 62041.82685130 -60420.36626439
entropy T*S EENTRO = -0.00075966
eigenvalues EBANDS = -2327.60834408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.91513761 eV
energy without entropy = -415.91437795 energy(sigma->0) = -415.91488439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12256
total energy-change (2. order) :-0.1165997E+00 (-0.9237606E-03)
number of electron 674.0000009 magnetization 0.8809838
augmentation part 200.1840745 magnetization 0.8519847
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.489728 electrons x Angstroem
Tr[quadrupol] -14408.265970
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007016 eV
added-field ion interaction -26.032618 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44637E-01 rms(broyden)= 0.44633E-01
rms(prec ) = 0.46529E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3585
22.7776 3.8426 3.0301 1.8852 1.8852 2.0838 1.6215 1.6215 1.2887 1.2887
1.0278 1.0278 0.7555 0.7555 0.7695 0.7695 0.6516 0.6516 0.6162 0.6162
0.5705 0.3965 0.3965 0.1221 0.3600 0.3529 0.3114 0.2926 0.2779 0.2675
0.2537 0.2406 0.2429 0.2151 0.1989 0.1911 0.1860 0.1716 0.1636 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.61264691
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402806.07566140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18686638
PAW double counting = 62050.26516444 -60428.86779482
entropy T*S EENTRO = -0.00092221
eigenvalues EBANDS = -2372.54031176
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03173732 eV
energy without entropy = -416.03081510 energy(sigma->0) = -416.03142991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11942
total energy-change (2. order) :-0.1175101E+00 (-0.7234040E-03)
number of electron 674.0000009 magnetization 0.5695712
augmentation part 200.2018367 magnetization 0.4877053
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.393633 electrons x Angstroem
Tr[quadrupol] -14407.145239
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004533 eV
added-field ion interaction -13.877796 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43676E-01 rms(broyden)= 0.43673E-01
rms(prec ) = 0.45811E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3826
22.9129 5.1062 2.5002 2.2444 2.2444 1.8870 1.8870 1.5344 1.4137 1.4137
0.9524 0.9524 0.7555 0.7555 0.8742 0.8742 0.6607 0.6607 0.6103 0.6103
0.5966 0.3965 0.3965 0.4384 0.3774 0.1221 0.3439 0.3117 0.2941 0.2757
0.2655 0.2475 0.2409 0.2409 0.2145 0.1989 0.1911 0.1860 0.1716 0.1636
0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.76995300
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402772.81535348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99204765
PAW double counting = 62058.56609497 -60437.21414408
entropy T*S EENTRO = -0.00087641
eigenvalues EBANDS = -2417.83524422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14924742 eV
energy without entropy = -416.14837101 energy(sigma->0) = -416.14895529
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11713
total energy-change (2. order) :-0.7364470E-01 (-0.6336219E-03)
number of electron 674.0000009 magnetization 0.1607643
augmentation part 200.2167485 magnetization 0.0966347
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.324663 electrons x Angstroem
Tr[quadrupol] -14405.858861
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003084 eV
added-field ion interaction -9.508863 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39107E-01 rms(broyden)= 0.39105E-01
rms(prec ) = 0.42653E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4326
23.2904 6.9474 2.5404 2.5404 2.4126 1.8863 1.8863 1.4669 1.4669 1.3696
1.2094 0.9598 0.9598 0.7555 0.7555 0.6996 0.6996 0.6647 0.6647 0.6261
0.6261 0.6024 0.3965 0.3965 0.3884 0.1221 0.3523 0.3233 0.3085 0.2916
0.2768 0.2657 0.2464 0.2405 0.2402 0.2144 0.1989 0.1911 0.1860 0.1716
0.1636 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.14033532
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402743.95240635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86790653
PAW double counting = 62063.23169813 -60441.91701561
entropy T*S EENTRO = -0.00091742
eigenvalues EBANDS = -2450.98076788
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.22289213 eV
energy without entropy = -416.22197471 energy(sigma->0) = -416.22258632
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11516
total energy-change (2. order) :-0.7375772E-01 (-0.4871433E-03)
number of electron 674.0000009 magnetization 0.0307574
augmentation part 200.2219247 magnetization 0.0299742
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.289525 electrons x Angstroem
Tr[quadrupol] -14405.060376
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002452 eV
added-field ion interaction -7.615903 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36309E-01 rms(broyden)= 0.36309E-01
rms(prec ) = 0.39458E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4435
23.4109 7.8824 2.5583 2.5583 2.4275 1.8852 1.8852 1.4731 1.4731 1.4001
1.4001 0.9853 0.9853 0.7555 0.7555 0.7685 0.7685 0.6338 0.6338 0.6198
0.6198 0.5787 0.4997 0.3965 0.3965 0.1221 0.3755 0.3550 0.3150 0.3047
0.2904 0.2763 0.2657 0.2463 0.2406 0.2395 0.2143 0.1989 0.1911 0.1860
0.1716 0.1636 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.03392596
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402727.25987671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77006039
PAW double counting = 62066.95481292 -60445.67808380
entropy T*S EENTRO = -0.00089949
eigenvalues EBANDS = -2469.50486426
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29664984 eV
energy without entropy = -416.29575035 energy(sigma->0) = -416.29635001
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11155
total energy-change (2. order) :-0.5450009E-01 (-0.2825753E-03)
number of electron 674.0000009 magnetization -0.0057087
augmentation part 200.2211127 magnetization 0.0183178
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.276134 electrons x Angstroem
Tr[quadrupol] -14404.657126
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002231 eV
added-field ion interaction -7.263642 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31870E-01 rms(broyden)= 0.31870E-01
rms(prec ) = 0.34165E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4565
23.4244 8.6629 2.5660 2.5660 2.6226 1.8856 1.8856 1.4802 1.4802 1.5350
1.5350 1.0039 1.0039 0.7555 0.7555 0.8822 0.8822 0.6449 0.6449 0.6162
0.6162 0.5930 0.5930 0.3965 0.3965 0.3941 0.1221 0.3590 0.3326 0.3103
0.2985 0.2839 0.2764 0.2654 0.2460 0.2407 0.2394 0.2143 0.1989 0.1911
0.1860 0.1716 0.1636 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.38640908
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402720.28219321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71795407
PAW double counting = 62069.81377769 -60448.54744543
entropy T*S EENTRO = -0.00079030
eigenvalues EBANDS = -2476.82713700
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35114994 eV
energy without entropy = -416.35035964 energy(sigma->0) = -416.35088651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11738
total energy-change (2. order) :-0.5852534E-01 (-0.3675130E-03)
number of electron 674.0000009 magnetization -0.1624983
augmentation part 200.2136868 magnetization -0.1337716
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.275305 electrons x Angstroem
Tr[quadrupol] -14403.751466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002217 eV
added-field ion interaction -17.920077 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24948E-01 rms(broyden)= 0.24948E-01
rms(prec ) = 0.26598E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4590
23.8030 7.1259 2.9304 1.7503 1.7503 2.1431 2.0355 2.0355 1.2313 1.2313
0.9852 0.9852 0.7915 0.7915 0.6385 0.6385 0.6380 0.5608 0.5608 0.5383
0.5383 0.3783 0.3532 0.1447 0.3239 0.3084 0.2988 0.2890 0.1702 0.1702
0.1879 0.1879 0.1879 0.1986 0.2038 0.2707 0.2499 0.2499 0.2456 0.2397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.72998717
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402717.37933126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67954897
PAW double counting = 62072.10951345 -60450.82784677
entropy T*S EENTRO = -0.00074876
eigenvalues EBANDS = -2469.10907323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40967528 eV
energy without entropy = -416.40892651 energy(sigma->0) = -416.40942569
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11841
total energy-change (2. order) : 0.5176618E-02 (-0.2647143E-03)
number of electron 674.0000009 magnetization 0.0274338
augmentation part 200.2007798 magnetization 0.0948096
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.320734 electrons x Angstroem
Tr[quadrupol] -14403.738487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003009 eV
added-field ion interaction -28.532735 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17310E-01 rms(broyden)= 0.17307E-01
rms(prec ) = 0.18298E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4745
23.5472 8.5127 2.9630 1.7518 1.7518 2.1429 2.1429 2.1631 1.2532 1.2532
1.0091 1.0091 0.8574 0.8574 0.6472 0.6472 0.5953 0.5953 0.6247 0.6247
0.5150 0.3741 0.3741 0.3377 0.1448 0.3155 0.3063 0.2918 0.2918 0.1706
0.1706 0.1838 0.1838 0.1890 0.1987 0.2065 0.2680 0.2495 0.2474 0.2474
0.2397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.11653679
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402730.02851876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74802357
PAW double counting = 62063.36731218 -60441.99407410
entropy T*S EENTRO = -0.00052237
eigenvalues EBANDS = -2446.00153113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40449866 eV
energy without entropy = -416.40397629 energy(sigma->0) = -416.40432454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.3631516E-01 (-0.1085096E-03)
number of electron 674.0000009 magnetization 0.1376842
augmentation part 200.1940157 magnetization 0.1560163
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.314408 electrons x Angstroem
Tr[quadrupol] -14404.038142
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002892 eV
added-field ion interaction -19.527277 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10982E-01 rms(broyden)= 0.10982E-01
rms(prec ) = 0.12365E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4859
23.3760 9.6854 2.9847 1.7578 1.7578 2.2180 2.2180 2.0735 1.2984 1.2984
1.0364 1.0364 0.9208 0.9208 0.6862 0.6862 0.6158 0.6158 0.6507 0.6507
0.5514 0.4055 0.3848 0.3607 0.1428 0.3370 0.3135 0.2992 0.2929 0.2929
0.1707 0.1707 0.1820 0.1820 0.1891 0.1987 0.2018 0.2666 0.2493 0.2462
0.2446 0.2397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.12211221
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402728.71687899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72222039
PAW double counting = 62064.70908751 -60443.31763710
entropy T*S EENTRO = -0.00072000
eigenvalues EBANDS = -2456.34727299
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.44081382 eV
energy without entropy = -416.44009382 energy(sigma->0) = -416.44057382
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10914
total energy-change (2. order) :-0.3169464E-01 (-0.6813648E-04)
number of electron 674.0000009 magnetization 0.1190608
augmentation part 200.1906318 magnetization 0.1060377
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.318977 electrons x Angstroem
Tr[quadrupol] -14404.205830
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002977 eV
added-field ion interaction -15.052533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10946E-01 rms(broyden)= 0.10945E-01
rms(prec ) = 0.12400E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4950
23.4058 10.5952 2.9832 2.2764 2.2764 1.7555 1.7555 1.9831 1.4370 1.4370
1.0196 1.0196 1.0133 1.0133 0.6817 0.6817 0.6892 0.6892 0.6317 0.6317
0.5637 0.4087 0.4087 0.3643 0.3643 0.1419 0.3279 0.3130 0.2971 0.2971
0.1695 0.1695 0.1869 0.1937 0.1937 0.1964 0.1995 0.2729 0.2672 0.2434
0.2434 0.2393 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.59677207
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402728.12211455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69664968
PAW double counting = 62063.98868589 -60442.58139193
entropy T*S EENTRO = -0.00081372
eigenvalues EBANDS = -2461.43857107
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47250846 eV
energy without entropy = -416.47169474 energy(sigma->0) = -416.47223722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10620
total energy-change (2. order) :-0.3873699E-01 (-0.3962608E-04)
number of electron 674.0000009 magnetization 0.0735657
augmentation part 200.1918814 magnetization 0.0543316
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.323766 electrons x Angstroem
Tr[quadrupol] -14403.704991
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003067 eV
added-field ion interaction -23.972503 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10229E-01 rms(broyden)= 0.10229E-01
rms(prec ) = 0.13204E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5047
23.4426 11.2095 2.9214 2.3399 2.3399 1.7524 1.7524 2.1700 1.5758 1.5758
1.0794 1.0794 0.9889 0.9889 0.8789 0.6705 0.6705 0.6238 0.6238 0.6745
0.5797 0.5797 0.4162 0.3747 0.3713 0.3435 0.1448 0.3221 0.3116 0.2991
0.1696 0.1696 0.2780 0.2780 0.1871 0.1871 0.1873 0.1989 0.2103 0.2675
0.2464 0.2430 0.2430 0.2388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.67671161
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402727.35634370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65631255
PAW double counting = 62060.97389360 -60439.55213609
entropy T*S EENTRO = -0.00080617
eigenvalues EBANDS = -2453.29715240
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51124545 eV
energy without entropy = -416.51043928 energy(sigma->0) = -416.51097672
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9802
total energy-change (2. order) :-0.2091223E-01 (-0.1762661E-04)
number of electron 674.0000009 magnetization 0.1034940
augmentation part 200.1937326 magnetization 0.0896628
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.330107 electrons x Angstroem
Tr[quadrupol] -14403.501503
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003188 eV
added-field ion interaction -28.381647 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87858E-02 rms(broyden)= 0.87857E-02
rms(prec ) = 0.12066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3333
18.9184 7.5262 1.6903 1.6903 2.4329 2.2650 2.2650 1.6010 1.6010 1.5871
0.7697 0.7697 0.7641 0.7641 0.6656 0.5722 0.5722 0.5976 0.5976 0.4875
0.4410 0.1375 0.3746 0.3689 0.3440 0.1650 0.1720 0.1861 0.2050 0.2050
0.1992 0.2099 0.3132 0.3040 0.2887 0.2769 0.2675 0.2419 0.2433 0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.26744643
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402727.40311625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63565295
PAW double counting = 62059.20915808 -60437.78407304
entropy T*S EENTRO = -0.00074492
eigenvalues EBANDS = -2448.84475609
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.53215768 eV
energy without entropy = -416.53141276 energy(sigma->0) = -416.53190937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9927
total energy-change (2. order) : 0.5086799E-02 (-0.7585653E-05)
number of electron 674.0000009 magnetization 0.0424574
augmentation part 200.1942215 magnetization 0.0217078
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.332348 electrons x Angstroem
Tr[quadrupol] -14403.418035
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003231 eV
added-field ion interaction -31.549082 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63064E-02 rms(broyden)= 0.63061E-02
rms(prec ) = 0.68805E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3582
18.9348 9.0203 1.5954 1.5954 2.4948 2.4948 1.8752 1.8752 1.8514 1.6122
0.7862 0.7862 0.8447 0.7585 0.6463 0.6463 0.6142 0.6142 0.6371 0.5313
0.4439 0.1116 0.3814 0.3673 0.3486 0.1656 0.1704 0.1757 0.1855 0.1982
0.2059 0.2059 0.3298 0.3141 0.3029 0.2872 0.2767 0.2670 0.2418 0.2438
0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.09996843
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402728.95227530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64520852
PAW double counting = 62059.23424697 -60437.81054168
entropy T*S EENTRO = -0.00071179
eigenvalues EBANDS = -2444.13124118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.52707088 eV
energy without entropy = -416.52635909 energy(sigma->0) = -416.52683362
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9374
total energy-change (2. order) :-0.1110455E-01 (-0.8817325E-05)
number of electron 674.0000009 magnetization 0.0224659
augmentation part 200.1934542 magnetization 0.0120453
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.340045 electrons x Angstroem
Tr[quadrupol] -14403.400178
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003383 eV
added-field ion interaction -33.294333 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43730E-02 rms(broyden)= 0.43728E-02
rms(prec ) = 0.50076E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3620
18.9966 9.6351 1.5957 1.5957 2.5285 2.5285 1.8893 1.8893 1.9336 1.5973
0.8907 0.7667 0.7667 0.7579 0.7579 0.6457 0.6457 0.6722 0.6001 0.6001
0.4513 0.4513 0.1098 0.3811 0.3597 0.3538 0.1659 0.1704 0.1758 0.1858
0.2048 0.2048 0.1983 0.3208 0.3114 0.3027 0.2857 0.2669 0.2773 0.2420
0.2432 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.35456539
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402730.22384882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63599903
PAW double counting = 62058.74365564 -60437.32175561
entropy T*S EENTRO = -0.00072947
eigenvalues EBANDS = -2441.11433673
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.53817543 eV
energy without entropy = -416.53744595 energy(sigma->0) = -416.53793227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8577
total energy-change (2. order) :-0.2738889E-02 (-0.5134173E-05)
number of electron 674.0000009 magnetization 0.0041894
augmentation part 200.1931007 magnetization -0.0003651
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.346611 electrons x Angstroem
Tr[quadrupol] -14403.926880
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003515 eV
added-field ion interaction -24.629837 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30573E-02 rms(broyden)= 0.30570E-02
rms(prec ) = 0.36519E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3626
18.9953 9.9296 2.6802 2.3544 2.3544 1.5912 1.5912 1.8677 1.8677 1.5604
1.1550 0.7634 0.7634 0.8324 0.8324 0.6253 0.6253 0.6424 0.5953 0.5953
0.5441 0.4715 0.1090 0.3792 0.3698 0.3698 0.3422 0.1658 0.1710 0.1786
0.1845 0.2046 0.2046 0.1982 0.3165 0.3067 0.2971 0.2811 0.2731 0.2671
0.2415 0.2437 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.01892991
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402731.71057308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63600740
PAW double counting = 62058.73487143 -60437.31760327
entropy T*S EENTRO = -0.00069734
eigenvalues EBANDS = -2448.29012452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.54091431 eV
energy without entropy = -416.54021698 energy(sigma->0) = -416.54068187
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8378
total energy-change (2. order) :-0.1849605E-02 (-0.5081158E-05)
number of electron 674.0000009 magnetization -0.0106508
augmentation part 200.1927471 magnetization -0.0091370
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.354919 electrons x Angstroem
Tr[quadrupol] -14404.210621
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003685 eV
added-field ion interaction -20.984445 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31147E-02 rms(broyden)= 0.31144E-02
rms(prec ) = 0.39668E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3780
18.9843 10.2387 3.2926 2.4478 2.4478 1.6126 1.6126 1.9455 1.9455 1.5118
1.3970 0.7743 0.7743 0.8931 0.7493 0.7493 0.6409 0.6409 0.6521 0.5873
0.5873 0.4550 0.3948 0.3948 0.1113 0.3595 0.3483 0.3280 0.1662 0.1711
0.1818 0.1818 0.2068 0.1989 0.1989 0.3151 0.3029 0.2858 0.2416 0.2437
0.2471 0.2678 0.2678 0.2762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.66415140
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402733.36782529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63650454
PAW double counting = 62058.64048828 -60437.22715455
entropy T*S EENTRO = -0.00068864
eigenvalues EBANDS = -2450.27651482
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.54276392 eV
energy without entropy = -416.54207528 energy(sigma->0) = -416.54253437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7933
total energy-change (2. order) :-0.1546770E-02 (-0.3761125E-05)
number of electron 674.0000009 magnetization -0.0164284
augmentation part 200.1925787 magnetization -0.0116525
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.360144 electrons x Angstroem
Tr[quadrupol] -14404.256110
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003794 eV
added-field ion interaction -21.293355 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24420E-02 rms(broyden)= 0.24418E-02
rms(prec ) = 0.29948E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2835
14.2963 9.1635 2.9688 2.5124 2.5124 1.5259 1.5259 1.9132 1.5105 1.5105
0.9533 0.7586 0.7586 0.6589 0.6589 0.6610 0.6610 0.5981 0.5613 0.4237
0.4237 0.1143 0.3756 0.3756 0.3491 0.1689 0.1689 0.1703 0.1860 0.2035
0.2147 0.3163 0.3001 0.3001 0.2768 0.2715 0.2629 0.2406 0.2406 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.35513200
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402734.41667306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63591258
PAW double counting = 62058.42451552 -60437.01253614
entropy T*S EENTRO = -0.00068461
eigenvalues EBANDS = -2448.91825214
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.54431069 eV
energy without entropy = -416.54362608 energy(sigma->0) = -416.54408249
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6987
total energy-change (2. order) :-0.6667986E-03 (-0.1558372E-05)
number of electron 674.0000009 magnetization -0.0147725
augmentation part 200.1921493 magnetization -0.0092715
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.362424 electrons x Angstroem
Tr[quadrupol] -14404.222527
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003843 eV
added-field ion interaction -22.509452 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18063E-02 rms(broyden)= 0.18060E-02
rms(prec ) = 0.21158E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2911
14.4065 9.2187 3.7269 2.5121 2.5121 1.5372 1.5372 1.9191 1.5513 1.5513
0.9890 0.7786 0.7786 0.6581 0.6581 0.7049 0.7049 0.6246 0.5477 0.4718
0.1103 0.4067 0.4067 0.3589 0.3589 0.3453 0.1674 0.1674 0.1712 0.1862
0.2046 0.3166 0.3010 0.3010 0.2181 0.2758 0.2708 0.2525 0.2407 0.2407
0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.13898703
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402734.98012480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63593818
PAW double counting = 62058.40592518 -60436.99320768
entropy T*S EENTRO = -0.00069122
eigenvalues EBANDS = -2447.14007934
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.54497749 eV
energy without entropy = -416.54428627 energy(sigma->0) = -416.54474708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6264
total energy-change (2. order) :-0.2374309E-03 (-0.7567886E-06)
number of electron 674.0000009 magnetization -0.0095769
augmentation part 200.1917500 magnetization -0.0046817
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.365233 electrons x Angstroem
Tr[quadrupol] -14404.143161
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003902 eV
added-field ion interaction -24.863365 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15402E-02 rms(broyden)= 0.15399E-02
rms(prec ) = 0.17868E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2836
14.3996 9.3998 3.8642 2.5150 2.5150 2.0176 1.5356 1.5356 1.5416 1.5416
1.0755 0.7689 0.7689 0.6564 0.6564 0.7320 0.7320 0.6887 0.5727 0.5727
0.1168 0.4116 0.4116 0.3797 0.3797 0.3419 0.1681 0.1681 0.1725 0.1874
0.1914 0.3178 0.3068 0.3009 0.2136 0.2157 0.2779 0.2699 0.2583 0.2397
0.2454 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.78501410
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402735.76193691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63697127
PAW double counting = 62058.33812922 -60436.92477024
entropy T*S EENTRO = -0.00070284
eigenvalues EBANDS = -2444.00619467
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.54521492 eV
energy without entropy = -416.54451208 energy(sigma->0) = -416.54498064
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5445
total energy-change (2. order) :-0.1650780E-03 (-0.3678090E-06)
number of electron 674.0000009 magnetization -0.0116387
augmentation part 200.1915663 magnetization -0.0082717
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.366451 electrons x Angstroem
Tr[quadrupol] -14404.042096
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003929 eV
added-field ion interaction -27.132995 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13522E-02 rms(broyden)= 0.13518E-02
rms(prec ) = 0.16500E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2737
14.3211 9.4383 3.9254 2.5184 2.5184 1.5619 1.5619 1.9437 1.6107 1.6107
1.1411 0.9327 0.7601 0.7601 0.6579 0.6579 0.6835 0.6835 0.6089 0.6089
0.4730 0.4437 0.1332 0.3850 0.3850 0.3433 0.3433 0.1662 0.1662 0.1729
0.1890 0.1890 0.2009 0.3186 0.2149 0.3056 0.2996 0.2768 0.2710 0.2563
0.2391 0.2454 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.51535766
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402736.04769493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63706090
PAW double counting = 62058.35820074 -60436.94440526
entropy T*S EENTRO = -0.00071001
eigenvalues EBANDS = -2441.45146426
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.54538000 eV
energy without entropy = -416.54466999 energy(sigma->0) = -416.54514333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5090
total energy-change (2. order) :-0.1469985E-03 (-0.3050758E-06)
number of electron 674.0000009 magnetization -0.0110454
augmentation part 200.1915008 magnetization -0.0076400
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.367816 electrons x Angstroem
Tr[quadrupol] -14404.333473
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003958 eV
added-field ion interaction -21.746962 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11595E-02 rms(broyden)= 0.11591E-02
rms(prec ) = 0.13755E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2803
14.3403 9.4803 4.1470 2.5441 2.5441 2.1551 1.5526 1.5526 1.6494 1.6494
1.1765 1.1765 0.7684 0.7684 0.6588 0.6588 0.7354 0.7354 0.6297 0.6104
0.6104 0.4705 0.1164 0.3976 0.3976 0.3734 0.3387 0.3387 0.1666 0.1666
0.1730 0.1859 0.1859 0.2070 0.2162 0.3156 0.3057 0.3015 0.2762 0.2708
0.2555 0.2392 0.2452 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.90136178
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402736.39157104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63699484
PAW double counting = 62058.29495086 -60436.88095864
entropy T*S EENTRO = -0.00070938
eigenvalues EBANDS = -2446.49387058
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.54552700 eV
energy without entropy = -416.54481761 energy(sigma->0) = -416.54529054
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5694
total energy-change (2. order) :-0.2970392E-04 (-0.3660787E-06)
number of electron 674.0000009 magnetization -0.0040748
augmentation part 200.1915000 magnetization -0.0013573
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.369475 electrons x Angstroem
Tr[quadrupol] -14404.465312
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003994 eV
added-field ion interaction -19.640301 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10024E-02 rms(broyden)= 0.10020E-02
rms(prec ) = 0.11637E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1823
11.5438 8.0206 3.5058 2.3460 1.4952 1.4952 2.1154 1.5905 1.5905 1.4404
0.7930 0.7930 0.8614 0.7869 0.7869 0.6826 0.6309 0.6309 0.6057 0.0796
0.4394 0.3800 0.3800 0.3817 0.1630 0.1630 0.1849 0.1849 0.2068 0.2068
0.3295 0.3110 0.3110 0.2959 0.2959 0.2743 0.2560 0.2423 0.2456 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.00798722
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402736.86069835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63682966
PAW double counting = 62058.14694259 -60436.73235125
entropy T*S EENTRO = -0.00071135
eigenvalues EBANDS = -2448.13183038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.54555670 eV
energy without entropy = -416.54484535 energy(sigma->0) = -416.54531958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4801
total energy-change (2. order) :-0.4607442E-05 (-0.2342304E-06)
number of electron 674.0000009 magnetization -0.0040748
augmentation part 200.1915000 magnetization -0.0013573
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.371077 electrons x Angstroem
Tr[quadrupol] -14404.486374
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004028 eV
added-field ion interaction -19.725430 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.92282266
Ewald energy TEWEN = 352756.43764184
-Hartree energ DENC = -402737.36314780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63728680
PAW double counting = 62058.11731909 -60436.70262467
entropy T*S EENTRO = -0.00071352
eigenvalues EBANDS = -2447.54477902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.54556131 eV
energy without entropy = -416.54484778 energy(sigma->0) = -416.54532347
--------------------------------------------------------------------------------------------------------
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 -73.7107 2 -73.6996 3 -73.7060 4 -73.7059 5 -73.7153
6 -73.7121 7 -73.7113 8 -73.7161 9 -73.7099 10 -73.7002
11 -73.7072 12 -73.6940 13 -73.7070 14 -73.6951 15 -73.7168
16 -73.7099 17 -74.2189 18 -74.2347 19 -74.2239 20 -74.2224
21 -74.2132 22 -74.2322 23 -74.2248 24 -74.2451 25 -74.2295
26 -74.2213 27 -74.2203 28 -74.2173 29 -74.2292 30 -74.2228
31 -74.2206 32 -74.2380 33 -74.2677 34 -74.2183 35 -74.2513
36 -74.2278 37 -74.2089 38 -74.2101 39 -74.2190 40 -74.2140
41 -74.2340 42 -74.2253 43 -74.2287 44 -74.2305 45 -74.2156
46 -74.2266 47 -74.2367 48 -74.2125 49 -73.8165 50 -73.6702
51 -73.7332 52 -73.6954 53 -73.7354 54 -73.6980 55 -73.7275
56 -73.7138 57 -73.6983 58 -73.7152 59 -73.7048 60 -73.7223
61 -73.7316 62 -73.7411 63 -73.7089 64 -73.7118 65 -39.5233
66 -39.9096 67 -39.6648 68 -39.9139 69 -76.5793 70 -76.0112
71 -77.3882 72 -77.1899 73 -95.2007
E-fermi : -0.0571 XC(G=0): -5.1514 alpha+bet : -5.4131
Fermi energy: -0.0570973490
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1847 1.00000
2 -21.9389 1.00000
3 -20.7799 1.00000
4 -20.5747 1.00000
5 -10.8486 1.00000
6 -9.6603 1.00000
7 -9.1956 1.00000
8 -8.6202 1.00000
9 -8.2962 1.00000
10 -7.8247 1.00000
11 -7.8228 1.00000
12 -7.8210 1.00000
13 -7.8160 1.00000
14 -7.8133 1.00000
15 -7.8114 1.00000
16 -7.4195 1.00000
17 -7.3436 1.00000
18 -7.1842 1.00000
19 -7.1824 1.00000
20 -7.1340 1.00000
21 -6.8901 1.00000
22 -6.8885 1.00000
23 -6.8872 1.00000
24 -6.7474 1.00000
25 -6.7465 1.00000
26 -6.7449 1.00000
27 -6.7383 1.00000
28 -6.7352 1.00000
29 -6.7283 1.00000
30 -6.7252 1.00000
31 -6.7235 1.00000
32 -6.7213 1.00000
33 -6.2876 1.00000
34 -6.2847 1.00000
35 -6.2827 1.00000
36 -6.0089 1.00000
37 -5.9926 1.00000
38 -5.9880 1.00000
39 -5.9864 1.00000
40 -5.9817 1.00000
41 -5.9787 1.00000
42 -5.9759 1.00000
43 -5.9720 1.00000
44 -5.9709 1.00000
45 -5.9697 1.00000
46 -5.9680 1.00000
47 -5.9666 1.00000
48 -5.9655 1.00000
49 -5.9601 1.00000
50 -5.9593 1.00000
51 -5.8948 1.00000
52 -5.8785 1.00000
53 -5.8752 1.00000
54 -5.8290 1.00000
55 -5.8183 1.00000
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spin component 2
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337 -0.2102 1.00007
338 -0.2039 1.00013
339 -0.1967 1.00029
340 -0.1843 1.00095
341 -0.1782 1.00162
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345 0.0572 -0.00286
346 0.0614 -0.00203
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348 0.0700 -0.00096
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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
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-6.632 0.000 -0.000 -0.012 -0.000 -6.731 0.000 -0.000
0.000 -6.514 -0.001 0.001 -0.011 0.000 -6.616 -0.001
-0.000 -0.001 -6.506 0.001 -0.000 -0.000 -0.001 -6.608
-0.012 0.001 0.001 -6.515 0.001 -0.012 0.000 0.001
-0.000 -0.011 -0.000 0.001 -6.632 -0.000 -0.011 -0.000
-6.731 0.000 -0.000 -0.012 -0.000 -6.813 0.000 -0.000
0.000 -6.616 -0.001 0.000 -0.011 0.000 -6.701 -0.001
-0.000 -0.001 -6.608 0.001 -0.000 -0.000 -0.001 -6.694
-0.012 0.000 0.001 -6.617 0.001 -0.011 0.000 0.001
-0.000 -0.011 -0.000 0.001 -6.731 -0.000 -0.011 -0.000
-0.000 0.000 -0.036 -0.000 0.000 -0.000 0.000 -0.036
-0.000 0.000 -0.054 -0.001 0.000 -0.000 0.000 -0.053
-0.000 -0.002 0.000 -0.000 0.001 -0.000 -0.001 0.000
-0.000 -0.000 -0.006 -0.000 0.000 -0.000 -0.000 -0.006
0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.000 0.000
-0.000 -0.000 0.000 -0.000 0.001 -0.000 0.000 0.000
-0.000 -0.000 -0.005 -0.000 0.000 -0.000 -0.000 -0.005
0.001 -0.000 0.000 -0.000 -0.000 0.001 -0.000 0.000
pseudopotential strength for first ion, spin component: 2
-6.632 0.000 -0.000 -0.012 -0.000 -6.731 0.000 -0.000
0.000 -6.514 -0.001 0.001 -0.011 0.000 -6.616 -0.001
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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) -37.70483
E6 (eV) : -19.9357
E8 (eV) : -17.7691
% 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 388400.78724387631.16222************ -490.67932 -134.03318 15.25189
Hartree398676.35039398065.19168************ -297.99284 -95.30819 72.65347
E(xc) -2990.76870 -2991.20965 -3010.29858 -0.74777 -0.19244 -0.24313
Local ************************805077.93444 764.76412 233.38446 -91.29129
n-local 307.42687 306.95708 243.56985 -1.26342 -0.12914 -0.96872
augment 3336.01837 3335.80585 3452.05512 1.06933 -0.34533 -0.15022
Kinetic 9847.68244 9849.93507 10191.21837 25.52228 -5.83741 3.41340
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67462 -39.61746 -26.67454 0.02313 0.01678 -0.01964
-------------------------------------------------------------------------------------
Total -64.84708 -67.09032 4.98193 0.69552 -2.44445 -1.35425
in kB -33.59448 -34.75661 2.58092 0.36032 -1.26636 -0.70158
external pressure = -21.92 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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-.302E+02 -.283E+02 -.262E+04 0.302E+02 0.284E+02 0.262E+04 -.360E-01 -.411E-01 0.886E+00 0.640E-04 -.994E-03 0.126E-01
-.526E+02 0.665E+02 -.283E+03 0.548E+02 -.687E+02 0.283E+03 -.363E+01 0.481E+01 -.430E+00 -.362E-03 -.872E-04 0.530E-02
-.483E+02 -.735E+02 -.276E+03 0.520E+02 0.792E+02 0.273E+03 -.353E+01 -.585E+01 0.307E+01 -.147E-03 -.932E-03 0.368E-02
-.441E+02 0.262E+02 -.303E+03 0.526E+02 -.290E+02 0.304E+03 -.795E+01 0.292E+01 -.850E+00 0.144E-02 -.567E-03 0.391E-02
0.177E+02 -.960E+02 -.311E+03 -.177E+02 0.105E+03 0.312E+03 0.137E+00 -.845E+01 -.452E+00 0.740E-03 -.498E-03 0.271E-02
-.818E+01 -.293E+02 -.173E+04 -.249E+02 0.276E+02 0.175E+04 0.338E+02 -.587E+00 -.159E+02 0.747E-03 -.576E-02 0.294E-01
0.172E+03 0.888E+01 -.183E+04 -.209E+03 -.357E+02 0.182E+04 0.364E+02 0.263E+02 0.333E+01 0.634E-02 -.258E-02 0.172E-01
-.306E+03 0.103E+03 -.156E+04 0.352E+03 -.112E+03 0.154E+04 -.445E+02 0.894E+01 0.203E+02 -.187E-01 0.225E-02 0.209E-01
0.179E+03 -.192E+03 -.158E+04 -.214E+03 0.229E+03 0.158E+04 0.351E+02 -.354E+02 0.185E+01 0.145E-01 -.165E-01 0.118E-01
0.367E+02 0.176E+03 -.166E+04 -.403E+02 -.184E+03 0.167E+04 0.177E+01 0.706E+01 -.520E+01 0.808E-03 0.198E-02 0.725E-02
-----------------------------------------------------------------------------------------------
-.479E+02 -.420E+00 -.609E+01 0.512E-12 0.313E-12 -.168E-10 0.479E+02 0.443E+00 0.592E+01 0.530E-02 -.222E-01 0.164E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00417 6.36741 0.01854 0.003896 -0.002148 -0.010190
9.62017 8.76711 0.01277 0.003785 -0.004208 0.000058
8.23489 6.36766 0.01671 -0.004009 -0.005150 -0.032086
6.84634 8.76852 0.01986 -0.002165 -0.003902 -0.018667
12.38977 3.96528 0.02074 0.006217 -0.005267 -0.015382
11.00675 1.56320 0.02838 -0.002371 -0.002845 -0.009392
9.62055 3.96491 0.02011 -0.000912 -0.005264 -0.023644
2.69268 1.56663 0.02397 0.000670 0.005107 0.000969
15.16083 8.76708 0.02317 0.003691 -0.001978 -0.010229
13.77312 6.36763 0.01444 0.001858 -0.000703 -0.008746
12.38936 8.76565 0.01912 0.002047 -0.005072 0.001365
5.45962 6.36753 0.01117 0.000408 -0.004713 -0.017793
8.23264 1.56141 0.02434 0.001125 -0.000346 -0.007857
6.84850 3.96335 0.01592 -0.003019 -0.002014 -0.014816
5.46152 1.56407 0.02830 0.001300 -0.001122 0.000520
4.07500 3.96362 0.02087 0.001786 -0.001663 -0.016245
12.39068 7.16287 2.31695 0.002700 -0.002251 0.003712
11.00913 4.76017 2.31385 0.001331 0.001659 -0.020779
9.62272 7.16587 2.31110 -0.001715 0.004750 -0.011791
13.77737 4.76212 2.30986 0.014396 0.003078 0.008453
11.00741 9.56204 2.32101 -0.001623 0.001211 0.006157
4.08613 2.36642 2.33182 0.008383 0.014331 0.001334
8.23930 9.57033 2.31060 -0.000778 0.000996 0.000255
12.40111 2.36222 2.32295 0.003437 0.010492 0.000026
8.23674 4.76007 2.30453 -0.000170 0.011697 -0.026319
6.84661 7.16453 2.30137 0.007110 0.006378 -0.007112
5.46346 4.75997 2.30411 -0.002602 0.010330 0.007815
15.16104 7.16182 2.30831 0.005537 0.000121 -0.000895
9.62213 2.35815 2.31636 0.002172 0.005124 -0.009978
13.77501 9.56291 2.32331 0.007873 0.002342 -0.007781
6.84852 2.36216 2.32223 -0.001553 0.001999 -0.009784
16.55016 9.56332 2.32461 0.003956 -0.000557 -0.007776
5.47065 3.16300 4.59028 -0.010853 0.004416 -0.044106
4.07242 5.55847 4.55218 0.020590 0.008443 0.000399
2.69554 3.15877 4.58577 0.032100 0.015834 0.012750
12.38976 5.55441 4.57137 0.002022 0.010225 -0.019808
6.84639 0.75854 4.58727 0.006858 0.011504 -0.018516
11.00588 7.96126 4.58112 0.006456 0.015394 -0.026552
4.07875 0.76438 4.58564 0.003138 0.004922 -0.013702
13.77858 7.96721 4.57310 0.003380 -0.004310 -0.011051
9.63028 5.55879 4.55754 0.003724 0.007958 -0.045164
8.24582 3.15282 4.55995 -0.023707 0.028745 -0.007833
6.85534 5.56654 4.53886 0.007587 -0.016302 0.002688
11.01871 3.14525 4.56982 -0.006358 0.025371 -0.030646
8.23373 7.98436 4.55097 0.006737 0.001110 -0.028173
1.30888 0.76440 4.58651 0.006539 0.000195 -0.025671
5.46339 7.96981 4.56683 0.000797 -0.000892 -0.029841
9.62367 0.75864 4.58601 -0.001422 0.008476 -0.028312
6.84510 3.95309 6.82330 0.042676 0.078067 0.117992
5.45631 1.54651 6.89222 0.018225 0.023073 -0.001103
4.05104 3.96495 6.86824 0.065318 0.043554 0.053412
8.23628 1.55032 6.87730 0.011867 0.043703 0.014049
5.46486 6.37998 6.81138 0.031062 0.010196 -0.035895
15.16020 8.76284 6.88729 0.014503 0.003719 -0.015036
13.76354 6.37014 6.84531 0.012799 0.009660 0.017146
12.39081 8.76055 6.88803 0.003856 0.012985 -0.011285
2.68686 1.55515 6.89344 0.010055 0.006789 -0.012657
12.38852 3.95715 6.88207 0.006973 0.015286 -0.023381
11.00710 1.55381 6.89251 0.001680 0.014495 -0.026441
9.65150 3.95574 6.83422 -0.054617 0.012167 -0.004825
9.62444 8.76978 6.88287 -0.002782 -0.001441 -0.028626
8.26327 6.39941 6.80093 -0.030882 -0.039914 0.017014
6.85246 8.76952 6.88064 0.002712 -0.008890 -0.032859
11.01139 6.36358 6.88130 0.000442 0.007457 -0.041164
8.25472 3.79122 9.29939 -1.434270 2.585356 -0.594709
8.07830 5.37921 8.82103 0.181651 -0.178925 -0.040670
5.55846 4.79551 9.46919 0.578816 0.101814 0.036851
4.65987 6.06738 9.42165 0.087181 0.364076 0.040901
7.59217 4.62196 9.24156 0.639783 -2.207355 -0.931325
4.64378 5.10083 9.37063 -0.729441 -0.534160 0.012296
8.74572 3.74486 11.09610 1.883619 0.195334 -0.224002
6.54519 5.00331 11.63375 0.392836 0.778951 -0.232179
7.49590 3.92883 11.74878 -1.854412 -1.487497 2.516636
-----------------------------------------------------------------------------------
total drift: -0.000538 0.001321 -0.004137
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.2503870862 eV
energy without entropy= -454.2496735624 energy(sigma->0) = -454.25014924
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.203 7.791
3 0.375 0.214 7.203 7.791
4 0.375 0.214 7.203 7.792
5 0.376 0.214 7.202 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.202 7.792
8 0.376 0.214 7.202 7.792
9 0.375 0.214 7.202 7.791
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.374 0.213 7.204 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 7.835
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 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.197 7.836
24 0.366 0.274 7.195 7.835
25 0.366 0.274 7.197 7.838
26 0.366 0.274 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.836
29 0.366 0.274 7.197 7.837
30 0.365 0.273 7.197 7.835
31 0.365 0.273 7.198 7.837
32 0.366 0.273 7.196 7.834
33 0.366 0.276 7.190 7.832
34 0.366 0.274 7.200 7.839
35 0.366 0.275 7.193 7.834
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.199 7.835
38 0.364 0.271 7.199 7.834
39 0.365 0.273 7.198 7.836
40 0.365 0.272 7.199 7.836
41 0.367 0.274 7.198 7.840
42 0.367 0.275 7.198 7.839
43 0.367 0.275 7.199 7.841
44 0.366 0.275 7.199 7.840
45 0.366 0.274 7.202 7.842
46 0.366 0.274 7.198 7.837
47 0.366 0.274 7.196 7.836
48 0.365 0.273 7.199 7.837
49 0.362 0.220 7.207 7.789
50 0.374 0.212 7.208 7.795
51 0.363 0.212 7.207 7.781
52 0.375 0.214 7.206 7.796
53 0.372 0.217 7.216 7.805
54 0.375 0.215 7.204 7.794
55 0.377 0.216 7.207 7.800
56 0.376 0.216 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 0.377 0.218 7.214 7.809
61 0.377 0.217 7.200 7.794
62 0.384 0.224 7.219 7.827
63 0.375 0.215 7.203 7.793
64 0.376 0.216 7.203 7.794
65 1.055 0.532 0.290 1.877
66 1.155 0.656 0.343 2.154
67 1.180 0.665 0.360 2.205
68 1.188 0.644 0.358 2.190
69 0.149 0.635 0.000 0.784
70 0.147 0.641 0.000 0.788
71 0.155 0.628 0.000 0.784
72 0.156 0.622 0.000 0.779
73 0.521 0.698 0.125 1.344
--------------------------------------------------
tot 29.40 21.35 462.34 513.09
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): 6185.552
User time (sec): 4754.050
System time (sec): 1431.502
Elapsed time (sec): 6190.240
Maximum memory used (kb): 221160.
Average memory used (kb): N/A
Minor page faults: 342064
Major page faults: 8
Voluntary context switches: 3765