iterations/neb1_max2_image02_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 13:02:27
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 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 2.77 14 2.77 26 2.79 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 12 2.77 9 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 8 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 24 2.80
32 2.80
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 4 2.77 6 2.77 5 2.77 23 2.79 24 2.80
22 2.81
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 11 2.77 4 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 20 2.80
17 2.80
11 0.661 0.913 0.001- 10 2.77 2 2.77 13 2.77 15 2.77 1 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 2.77 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 2.77 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 15 2.77 13 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 8 2.77 11 2.77 13 2.77 16 2.77 14 2.77 31 2.80 22 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 19 2.77 40 2.77 36 2.77 21 2.77 30 2.77 28 2.77 38 2.77 20 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 25 2.77 17 2.77 24 2.77 29 2.77 44 2.78
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.77 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 0.079- 34 2.75 18 2.77 24 2.77 36 2.77 28 2.77 17 2.77 22 2.77 27 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 30 2.77 23 2.77 17 2.77 38 2.77 31 2.77 37 2.77 39 2.77
22 2.77 15 2.80 11 2.80 2 2.81
22 0.245 0.246 0.080- 27 2.76 35 2.76 33 2.76 31 2.77 39 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 2.75 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 0.995 0.246 0.080- 44 2.76 35 2.76 23 2.76 20 2.77 22 2.77 46 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 27 2.77 29 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 27 2.77 19 2.78 25 2.78 47 2.78
23 2.78 4 2.79 3 2.79 12 2.79
27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.76 31 2.77 20 2.77 25 2.77 26 2.77 28 2.77
33 2.79 16 2.79 14 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.76 20 2.77 17 2.77 26 2.77 40 2.77 32 2.77 30 2.77 27 2.77
47 2.78 9 2.79 10 2.80 12 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.77 32 2.77 30 2.77 18 2.77 31 2.77 25 2.77 24 2.78
48 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 21 2.77 37 2.77 31 2.77 17 2.77 29 2.77 28 2.77 48 2.77
32 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.76 22 2.77 33 2.77 27 2.77 30 2.77 25 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 2.76 48 2.77 26 2.77 46 2.77 29 2.77 28 2.77 30 2.77 23 2.78
24 2.78 9 2.80 4 2.80 6 2.80
33 0.329 0.329 0.158- 49 2.75 22 2.76 31 2.77 37 2.77 39 2.77 43 2.77 34 2.77 42 2.78
35 2.78 27 2.79 51 2.79 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 47 2.78
43 2.78 53 2.79 55 2.80 51 2.81
35 0.078 0.329 0.158- 24 2.76 44 2.76 22 2.76 39 2.77 46 2.77 51 2.77 34 2.77 36 2.77
33 2.78 20 2.78 58 2.81 57 2.81
36 0.828 0.578 0.157- 41 2.76 18 2.76 17 2.77 20 2.77 34 2.77 35 2.77 44 2.77 38 2.78
55 2.78 40 2.78 58 2.81 64 2.81
37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 39 2.77 38 2.77 21 2.77 42 2.77 31 2.78
48 2.78 52 2.80 50 2.80 56 2.80
38 0.578 0.829 0.158- 41 2.77 21 2.77 37 2.77 17 2.77 45 2.77 40 2.77 19 2.77 39 2.77
36 2.78 64 2.80 61 2.80 56 2.81
39 0.328 0.079 0.158- 45 2.76 35 2.77 22 2.77 37 2.77 33 2.77 46 2.77 21 2.77 38 2.77
23 2.78 50 2.80 61 2.80 57 2.81
40 0.828 0.830 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 47 2.77 38 2.77 55 2.78
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 18 2.75 36 2.76 62 2.76 19 2.77 25 2.77 38 2.77 42 2.77 43 2.78
44 2.78 60 2.79 45 2.80 64 2.82
42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.76 44 2.77 25 2.77 37 2.77 41 2.77 33 2.78
49 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.156- 25 2.75 26 2.75 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 45 2.78
42 2.78 62 2.79 53 2.79 49 2.80
44 0.830 0.327 0.157- 46 2.75 24 2.76 35 2.76 48 2.76 29 2.77 42 2.77 36 2.77 18 2.78
60 2.78 41 2.78 58 2.80 59 2.81
45 0.327 0.831 0.157- 23 2.75 46 2.76 62 2.76 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 2.82
46 0.078 0.079 0.158- 44 2.75 45 2.76 35 2.77 32 2.77 48 2.77 39 2.77 47 2.77 24 2.77
23 2.78 63 2.80 57 2.80 59 2.81
47 0.078 0.829 0.158- 53 2.76 32 2.76 48 2.77 45 2.77 46 2.77 40 2.77 43 2.77 28 2.78
26 2.78 34 2.78 63 2.81 54 2.81
48 0.829 0.079 0.158- 42 2.76 44 2.76 40 2.77 47 2.77 32 2.77 46 2.77 30 2.77 37 2.78
29 2.78 52 2.80 54 2.80 59 2.80
49 0.412 0.411 0.235- 66 2.74 33 2.75 52 2.77 50 2.78 42 2.78 53 2.79 60 2.80 51 2.80
43 2.80 62 2.82
50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 49 2.78 52 2.78 51 2.79 39 2.80 37 2.80
33 2.81
51 0.159 0.412 0.236- 58 2.75 57 2.76 35 2.77 55 2.78 50 2.79 33 2.79 53 2.80 49 2.80
34 2.81
52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.79 48 2.80 37 2.80
42 2.82
53 0.161 0.663 0.235- 47 2.76 54 2.77 63 2.77 68 2.77 34 2.79 55 2.79 49 2.79 43 2.79
62 2.80 51 2.80
54 0.911 0.912 0.237- 52 2.76 53 2.77 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 40 2.78 58 2.78 36 2.78 51 2.78 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 37 2.80 38 2.81
40 2.81
57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.76 59 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 44 2.80 35 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 2.81
60 0.664 0.412 0.236- 58 2.74 59 2.76 64 2.77 44 2.78 52 2.79 41 2.79 42 2.80 49 2.80
62 2.80
61 0.411 0.913 0.237- 62 2.74 50 2.75 57 2.76 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80
45 2.82
62 0.412 0.665 0.234- 66 2.19 61 2.74 64 2.75 45 2.76 41 2.76 63 2.76 43 2.79 53 2.80
60 2.80 49 2.82
63 0.161 0.913 0.237- 57 2.76 62 2.76 59 2.76 61 2.77 53 2.77 54 2.78 46 2.80 47 2.81
45 2.82
64 0.662 0.662 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 0.554 0.387 0.322- 69 1.24 66 1.79
66 0.451 0.563 0.302- 69 1.03 65 1.79 62 2.19 49 2.74
67 0.250 0.501 0.327- 70 0.97 68 1.57
68 0.104 0.638 0.326- 70 0.96 67 1.57 53 2.77
69 0.440 0.498 0.325- 66 1.03 65 1.24
70 0.152 0.539 0.321- 68 0.96 67 0.97
71 0.599 0.378 0.377-
72 0.324 0.510 0.396-
73 0.475 0.422 0.402-
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
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660859840 0.663123840 0.000668000
0.411075200 0.913084940 0.000480270
0.411072160 0.663175340 0.000659020
0.160843860 0.913184500 0.000805310
0.910880230 0.412964940 0.000728080
0.911253970 0.162771800 0.001013240
0.661158480 0.412944920 0.000758370
0.161171360 0.163078680 0.000777750
0.910858400 0.913073750 0.000927990
0.910612030 0.663199980 0.000540730
0.660885080 0.912963360 0.000705700
0.160811070 0.663162780 0.000488590
0.661142840 0.162660090 0.000879100
0.411249180 0.412792700 0.000631590
0.411097670 0.162860400 0.000942140
0.161047110 0.412823150 0.000674940
0.744482580 0.745949570 0.079765810
0.744939270 0.495653530 0.079720900
0.494650040 0.746247180 0.079609570
0.994533350 0.495875360 0.079460460
0.494761040 0.995827120 0.079920700
0.245092270 0.246230690 0.080094830
0.244715640 0.996535810 0.079597950
0.995302260 0.245771120 0.079937220
0.494886610 0.495734410 0.079456080
0.244377280 0.746027850 0.079410690
0.244772330 0.495652260 0.079348510
0.994511970 0.745793140 0.079587810
0.745031720 0.245455070 0.079816520
0.744419780 0.995864340 0.080026240
0.494667260 0.245871200 0.079939230
0.994802520 0.995648670 0.080172540
0.328643160 0.328929280 0.157795300
0.077819910 0.578610560 0.156712860
0.078254730 0.328641670 0.157645000
0.828111140 0.578303900 0.157331030
0.578054930 0.078854230 0.157908990
0.578047770 0.828944420 0.157708230
0.327976960 0.079351470 0.157806230
0.827806010 0.829565920 0.157476510
0.578969570 0.578678790 0.157022000
0.579491270 0.328212850 0.157114680
0.328292540 0.579297140 0.156476570
0.829620830 0.327490980 0.157451290
0.326989610 0.831039630 0.156835070
0.078109790 0.079170660 0.157900230
0.077996660 0.829215000 0.157579460
0.828508330 0.078673850 0.157946430
0.411968940 0.410954550 0.235078790
0.411626000 0.160798290 0.237152790
0.159342250 0.411758310 0.235996090
0.662074770 0.161196670 0.236877030
0.160989570 0.663103960 0.235013440
0.911015220 0.912210450 0.237159040
0.909596790 0.662897690 0.235558170
0.661302450 0.912095900 0.237087560
0.161273700 0.161490030 0.237173660
0.911135400 0.411752110 0.236842670
0.911729840 0.161519610 0.237291160
0.663854670 0.411626380 0.235772490
0.411372010 0.912831750 0.236917840
0.412011690 0.665395050 0.234375630
0.161420150 0.912803960 0.236956640
0.661632630 0.662362280 0.236870000
0.553714770 0.387483500 0.321704020
0.451266970 0.563250030 0.301663340
0.250142620 0.501419040 0.327448750
0.103757730 0.637682750 0.326220930
0.440460260 0.498211090 0.324582010
0.152422360 0.538720120 0.320563510
0.598545640 0.377946360 0.376828770
0.324004550 0.510127620 0.396393390
0.474845560 0.421699110 0.401997930
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
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66085984 0.66312384 0.00066800
0.41107520 0.91308494 0.00048027
0.41107216 0.66317534 0.00065902
0.16084386 0.91318450 0.00080531
0.91088023 0.41296494 0.00072808
0.91125397 0.16277180 0.00101324
0.66115848 0.41294492 0.00075837
0.16117136 0.16307868 0.00077775
0.91085840 0.91307375 0.00092799
0.91061203 0.66319998 0.00054073
0.66088508 0.91296336 0.00070570
0.16081107 0.66316278 0.00048859
0.66114284 0.16266009 0.00087910
0.41124918 0.41279270 0.00063159
0.41109767 0.16286040 0.00094214
0.16104711 0.41282315 0.00067494
0.74448258 0.74594957 0.07976581
0.74493927 0.49565353 0.07972090
0.49465004 0.74624718 0.07960957
0.99453335 0.49587536 0.07946046
0.49476104 0.99582712 0.07992070
0.24509227 0.24623069 0.08009483
0.24471564 0.99653581 0.07959795
0.99530226 0.24577112 0.07993722
0.49488661 0.49573441 0.07945608
0.24437728 0.74602785 0.07941069
0.24477233 0.49565226 0.07934851
0.99451197 0.74579314 0.07958781
0.74503172 0.24545507 0.07981652
0.74441978 0.99586434 0.08002624
0.49466726 0.24587120 0.07993923
0.99480252 0.99564867 0.08017254
0.32864316 0.32892928 0.15779530
0.07781991 0.57861056 0.15671286
0.07825473 0.32864167 0.15764500
0.82811114 0.57830390 0.15733103
0.57805493 0.07885423 0.15790899
0.57804777 0.82894442 0.15770823
0.32797696 0.07935147 0.15780623
0.82780601 0.82956592 0.15747651
0.57896957 0.57867879 0.15702200
0.57949127 0.32821285 0.15711468
0.32829254 0.57929714 0.15647657
0.82962083 0.32749098 0.15745129
0.32698961 0.83103963 0.15683507
0.07810979 0.07917066 0.15790023
0.07799666 0.82921500 0.15757946
0.82850833 0.07867385 0.15794643
0.41196894 0.41095455 0.23507879
0.41162600 0.16079829 0.23715279
0.15934225 0.41175831 0.23599609
0.66207477 0.16119667 0.23687703
0.16098957 0.66310396 0.23501344
0.91101522 0.91221045 0.23715904
0.90959679 0.66289769 0.23555817
0.66130245 0.91209590 0.23708756
0.16127370 0.16149003 0.23717366
0.91113540 0.41175211 0.23684267
0.91172984 0.16151961 0.23729116
0.66385467 0.41162638 0.23577249
0.41137201 0.91283175 0.23691784
0.41201169 0.66539505 0.23437563
0.16142015 0.91280396 0.23695664
0.66163263 0.66236228 0.23687000
0.55371477 0.38748350 0.32170402
0.45126697 0.56325003 0.30166334
0.25014262 0.50141904 0.32744875
0.10375773 0.63768275 0.32622093
0.44046026 0.49821109 0.32458201
0.15242236 0.53872012 0.32056351
0.59854564 0.37794636 0.37682877
0.32400455 0.51012762 0.39639339
0.47484556 0.42169911 0.40199793
position of ions in cartesian coordinates (Angst):
11.00287971 6.36700771 0.01940701
9.61918928 8.76701832 0.01395300
8.23379439 6.36750219 0.01914612
6.84545157 8.76797425 0.02339620
12.38808738 3.96509792 0.02115248
11.00529802 1.56285937 0.02943707
9.61933655 3.96490570 0.02203248
2.69090899 1.56580589 0.02259551
15.16017315 8.76691088 0.02696035
13.77227911 6.36773877 0.01570951
12.38813224 8.76585097 0.02050229
5.45910531 6.36738160 0.01419472
8.23172190 1.56178678 0.02553998
6.84777354 3.96344415 0.01834921
5.46060674 1.56371007 0.02737144
4.07397723 3.96373652 0.01960863
12.38913682 7.16226198 2.31738916
11.00669670 4.75903543 2.31608442
9.62091844 7.16511949 2.31285001
13.77515078 4.76116534 2.30851801
11.00568282 9.56147038 2.32188909
4.08228060 2.36419294 2.32694799
8.23738329 9.56827489 2.31251242
12.39723545 2.35978036 2.32236904
8.23483644 4.75981200 2.30839076
6.84495376 7.16301359 2.30707207
5.46138927 4.75902324 2.30526559
15.16032027 7.16076001 2.31221783
9.62075922 2.35674580 2.31886241
13.77383040 9.56182775 2.32495528
6.84730051 2.36074129 2.32242743
16.54860302 9.55975699 2.32920565
5.46703632 3.15822647 4.58433404
4.07027976 5.55555038 4.55288655
2.68941071 3.15546497 4.57996746
12.38698296 5.55260597 4.57084588
6.84596110 0.75712176 4.58763701
11.00396861 7.95914006 4.58180445
4.07612831 0.76189603 4.58465158
13.77645827 7.96510741 4.57507242
9.62685370 5.55620549 4.56186781
8.24419251 3.15134764 4.56456039
6.85105055 5.56214260 4.54602175
11.01335205 3.14441658 4.57433972
8.23212681 7.97925729 4.55643704
1.30487389 0.76015998 4.58738251
5.46145236 7.96173804 4.57806337
9.62171274 0.75538984 4.58872473
6.84556375 3.94579509 6.82960582
5.45503308 1.54391064 6.88986052
4.04917274 3.95351242 6.85625559
8.23394172 1.54773570 6.88184903
5.46075826 6.36681684 6.82770724
15.15712614 8.75862188 6.89004210
13.75934752 6.36483633 6.84353296
12.38795085 8.75752202 6.88796543
2.68323702 1.55055241 6.89046684
12.38419316 3.95345289 6.88085079
11.00363249 1.55083642 6.89388050
9.64191968 3.95224569 6.84975948
9.62107643 8.76458731 6.88303466
8.25651572 6.38881482 6.80917732
6.84973133 8.76432048 6.88416189
11.00722588 6.35969557 6.88164479
8.28697489 3.72043695 9.34627767
8.12549931 5.40806569 8.76404758
5.55289698 4.81439318 9.51317593
4.68531344 6.12273416 9.47750480
7.64514634 4.78359194 9.42989022
4.67625896 5.17254086 9.31314311
8.73114157 3.62886575 10.94778461
6.42007232 4.89800893 11.51618401
7.60223242 4.04895937 11.67900941
--------------------------------------------------------------------------------------------------------
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 4617 (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) : 0.4225655E+04 (-0.2538237E+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 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14410.591369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004064 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635697
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -403485.46674410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.58131539
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00242759
eigenvalues EBANDS = 2473.91920053
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.65454783 eV
energy without entropy = 4225.65697542 energy(sigma->0) = 4225.65535703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4327824E+04 (-0.3921821E+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 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14410.591369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004064 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635697
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -403485.46674410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.58131539
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00424938
eigenvalues EBANDS = -1853.90258624
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.16906073 eV
energy without entropy = -102.16481134 energy(sigma->0) = -102.16764427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10280
total energy-change (2. order) :-0.3230902E+03 (-0.3016285E+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 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14410.591369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004064 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635697
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -403485.46674410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.58131539
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01088056
eigenvalues EBANDS = -2177.00793948
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.25928403 eV
energy without entropy = -425.27016459 energy(sigma->0) = -425.26291088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10696
total energy-change (2. order) :-0.8523303E+01 (-0.8419949E+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 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14410.591369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004064 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635697
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -403485.46674410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.58131539
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01090204
eigenvalues EBANDS = -2185.53126362
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.78258668 eV
energy without entropy = -433.79348873 energy(sigma->0) = -433.78622070
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11176
total energy-change (2. order) :-0.2921115E+00 (-0.2914636E+00)
number of electron 674.0000009 magnetization 69.8661536
augmentation part 188.2506035 magnetization 53.6508449
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14410.591369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004064 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10044E+02 rms(broyden)= 0.10044E+02
rms(prec ) = 0.10122E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635697
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -403485.46674410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.58131539
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01090417
eigenvalues EBANDS = -2185.82337726
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.07469819 eV
energy without entropy = -434.08560236 energy(sigma->0) = -434.07833292
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9686
total energy-change (2. order) : 0.4354435E+02 (-0.1108234E+02)
number of electron 674.0000009 magnetization 67.4032409
augmentation part 199.8379347 magnetization 51.2849544
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.974088 electrons x Angstroem
Tr[quadrupol] -14396.831613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027759 eV
added-field ion interaction 11.091124 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75777E+01 rms(broyden)= 0.75768E+01
rms(prec ) = 0.82601E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8362
0.8362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.71565763
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -402628.26435607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00553232
PAW double counting = 52129.59457991 -50421.61208600
entropy T*S EENTRO = -0.00614983
eigenvalues EBANDS = -2925.07844777
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.53034688 eV
energy without entropy = -390.52419705 energy(sigma->0) = -390.52829694
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11584
total energy-change (2. order) :-0.4679016E+03 (-0.4870071E+02)
number of electron 674.0000008 magnetization 65.9853699
augmentation part 180.8449214 magnetization 45.4892106
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -7.099335 electrons x Angstroem
Tr[quadrupol] -14406.730163
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.474497 eV
added-field ion interaction -313.834341 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15291E+02 rms(broyden)= 0.15290E+02
rms(prec ) = 0.20893E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5592
0.9845 0.1340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.34345431
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -403474.01540096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.27696159
PAW double counting = 55615.07590974 -53934.98914237
entropy T*S EENTRO = -0.00390708
eigenvalues EBANDS = -2185.23473263
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -858.43193446 eV
energy without entropy = -858.42802738 energy(sigma->0) = -858.43063210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9955
total energy-change (2. order) : 0.3669466E+03 (-0.1111958E+02)
number of electron 674.0000009 magnetization 62.8036374
augmentation part 194.6318284 magnetization 51.5599932
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 1.467564 electrons x Angstroem
Tr[quadrupol] -14414.023644
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.063009 eV
added-field ion interaction 60.496710 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90597E+01 rms(broyden)= 0.90594E+01
rms(prec ) = 0.10208E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6076
1.3505 0.3191 0.1531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1414.08599323
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -403285.74318283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.75585344
PAW double counting = 57457.45139245 -55800.74113309
entropy T*S EENTRO = 0.00845011
eigenvalues EBANDS = -2358.41761731
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -491.48532106 eV
energy without entropy = -491.49377117 energy(sigma->0) = -491.48813776
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) : 0.7355498E+02 (-0.7330613E+01)
number of electron 674.0000009 magnetization 59.5820976
augmentation part 200.0194088 magnetization 50.4390821
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.571825 electrons x Angstroem
Tr[quadrupol] -14389.263726
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009566 eV
added-field ion interaction -26.984309 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60593E+01 rms(broyden)= 0.60591E+01
rms(prec ) = 0.83048E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7233
1.7560 0.6815 0.3370 0.1188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.65841722
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -402542.32525374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.70555791
PAW double counting = 60593.47004064 -58970.74488609
entropy T*S EENTRO = -0.00755612
eigenvalues EBANDS = -2912.80158762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93034485 eV
energy without entropy = -417.92278873 energy(sigma->0) = -417.92782614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10290
total energy-change (2. order) : 0.4871143E+02 (-0.3615194E+01)
number of electron 674.0000009 magnetization 57.3425042
augmentation part 200.0131684 magnetization 41.4414068
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.889568 electrons x Angstroem
Tr[quadrupol] -14419.177761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.104456 eV
added-field ion interaction -60.979428 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31475E+01 rms(broyden)= 0.31474E+01
rms(prec ) = 0.42849E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7283
1.8984 0.6505 0.6505 0.3212 0.1210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1292.56840877
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -403225.25218800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.43308155
PAW double counting = 61570.54222540 -59944.18887327
entropy T*S EENTRO = 0.00126002
eigenvalues EBANDS = -2156.43775322
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.21891583 eV
energy without entropy = -369.22017585 energy(sigma->0) = -369.21933584
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10377
total energy-change (2. order) :-0.1158639E+02 (-0.1753084E+01)
number of electron 674.0000009 magnetization 56.1501438
augmentation part 200.8740770 magnetization 39.8230879
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.063954 electrons x Angstroem
Tr[quadrupol] -14423.605377
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000120 eV
added-field ion interaction 2.636329 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38701E+01 rms(broyden)= 0.38693E+01
rms(prec ) = 0.51537E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7114
2.1713 0.6540 0.5127 0.5127 0.2966 0.1213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.28850234
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -403251.51160338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65548309
PAW double counting = 62251.40943951 -60630.02059651
entropy T*S EENTRO = -0.00301401
eigenvalues EBANDS = -2196.73843593
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.80530196 eV
energy without entropy = -380.80228795 energy(sigma->0) = -380.80429729
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9968
total energy-change (2. order) : 0.9554086E+01 (-0.4842933E+00)
number of electron 674.0000009 magnetization 54.9659705
augmentation part 200.9742450 magnetization 40.2028353
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.290875 electrons x Angstroem
Tr[quadrupol] -14417.656881
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002475 eV
added-field ion interaction 12.858460 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23789E+01 rms(broyden)= 0.23788E+01
rms(prec ) = 0.29248E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6775
2.0779 0.5668 0.5668 0.5623 0.5623 0.1212 0.2854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.50827772
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -403140.90599265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.73028613
PAW double counting = 62748.71177772 -61133.16234566
entropy T*S EENTRO = -0.01088293
eigenvalues EBANDS = -2301.23725935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.25121608 eV
energy without entropy = -371.24033316 energy(sigma->0) = -371.24758844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10207
total energy-change (2. order) : 0.2418889E+01 (-0.1637170E+00)
number of electron 674.0000009 magnetization 53.9852151
augmentation part 201.0736049 magnetization 38.2242066
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.484715 electrons x Angstroem
Tr[quadrupol] -14413.426834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006874 eV
added-field ion interaction 22.873597 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16828E+01 rms(broyden)= 0.16828E+01
rms(prec ) = 0.20786E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6541
2.0768 0.6916 0.6916 0.1212 0.4912 0.4912 0.2848 0.3843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.51901558
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -403052.07001188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.83556589
PAW double counting = 62521.06934573 -60902.83590520
entropy T*S EENTRO = -0.01294692
eigenvalues EBANDS = -2400.45231305
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.83232691 eV
energy without entropy = -368.81937999 energy(sigma->0) = -368.82801127
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10295
total energy-change (2. order) :-0.2807779E+01 (-0.1325818E+00)
number of electron 674.0000009 magnetization 51.2406279
augmentation part 200.9839906 magnetization 35.5427947
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.545667 electrons x Angstroem
Tr[quadrupol] -14410.003832
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008711 eV
added-field ion interaction 17.609550 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13936E+01 rms(broyden)= 0.13936E+01
rms(prec ) = 0.15592E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6888
2.1242 0.9723 0.9723 0.5637 0.4773 0.4773 0.1212 0.2923 0.1990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.25313187
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -402998.68813532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.82092416
PAW double counting = 62521.26737747 -60902.62851116
entropy T*S EENTRO = -0.01109742
eigenvalues EBANDS = -2448.76871833
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.64010580 eV
energy without entropy = -371.62900837 energy(sigma->0) = -371.63640665
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11344
total energy-change (2. order) :-0.9121087E+01 (-0.2739744E+00)
number of electron 674.0000009 magnetization 48.9073944
augmentation part 201.0593154 magnetization 33.8299062
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.582709 electrons x Angstroem
Tr[quadrupol] -14404.033257
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009934 eV
added-field ion interaction 34.452301 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16471E+01 rms(broyden)= 0.16470E+01
rms(prec ) = 0.20400E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7081
2.1009 1.0359 1.0359 0.5922 0.5922 0.6675 0.4566 0.1212 0.2785 0.1996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.09465949
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -402893.05351197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.51566301
PAW double counting = 62680.32801085 -61062.51553874
entropy T*S EENTRO = -0.01199745
eigenvalues EBANDS = -2573.23340060
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.76119247 eV
energy without entropy = -380.74919503 energy(sigma->0) = -380.75719332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.5066197E+01 (-0.2382438E+00)
number of electron 674.0000009 magnetization 47.1987826
augmentation part 200.4569054 magnetization 31.7787475
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.354684 electrons x Angstroem
Tr[quadrupol] -14406.858125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003680 eV
added-field ion interaction 24.145185 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13561E+01 rms(broyden)= 0.13561E+01
rms(prec ) = 0.17196E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7197
2.0940 1.1482 1.1482 0.8302 0.6488 0.6488 0.1212 0.3952 0.3952 0.2896
0.1968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.79379693
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -402990.96096610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.54031554
PAW double counting = 62641.72631111 -61021.11508176
entropy T*S EENTRO = -0.00620701
eigenvalues EBANDS = -2469.92048126
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.82738962 eV
energy without entropy = -385.82118261 energy(sigma->0) = -385.82532061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10681
total energy-change (2. order) :-0.2429810E+01 (-0.1255983E+00)
number of electron 674.0000009 magnetization 45.1294378
augmentation part 200.1481232 magnetization 30.1394864
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.265529 electrons x Angstroem
Tr[quadrupol] -14408.852107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002063 eV
added-field ion interaction 11.738023 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10496E+01 rms(broyden)= 0.10496E+01
rms(prec ) = 0.13026E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7265
1.9814 1.6189 1.1986 0.8092 0.6786 0.6786 0.4553 0.4553 0.1212 0.2875
0.2397 0.1937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.38825266
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -403056.33411389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.81673100
PAW double counting = 62603.27153397 -60981.50253742
entropy T*S EENTRO = -0.00635242
eigenvalues EBANDS = -2394.00563661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.25719977 eV
energy without entropy = -388.25084736 energy(sigma->0) = -388.25508230
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10706
total energy-change (2. order) :-0.2869064E+01 (-0.9210792E-01)
number of electron 674.0000009 magnetization 43.6884486
augmentation part 200.1005604 magnetization 29.3890587
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.195920 electrons x Angstroem
Tr[quadrupol] -14409.929859
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001123 eV
added-field ion interaction 10.414543 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76629E+00 rms(broyden)= 0.76627E+00
rms(prec ) = 0.92983E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7259
2.0520 2.0520 1.0122 0.7093 0.7093 0.7423 0.4850 0.4850 0.1212 0.3477
0.2800 0.2479 0.1930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.06571252
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -403077.08881565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.54020305
PAW double counting = 62543.03934461 -60921.04939051
entropy T*S EENTRO = -0.00637040
eigenvalues EBANDS = -2372.74187036
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.12626379 eV
energy without entropy = -391.11989340 energy(sigma->0) = -391.12414033
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10269
total energy-change (2. order) :-0.1944083E+01 (-0.3548523E-01)
number of electron 674.0000009 magnetization 42.2647728
augmentation part 200.2178087 magnetization 28.5859275
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.247706 electrons x Angstroem
Tr[quadrupol] -14409.515213
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001795 eV
added-field ion interaction 13.906394 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66475E+00 rms(broyden)= 0.66474E+00
rms(prec ) = 0.77630E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7196
2.3242 1.8906 0.7663 0.7663 0.8667 0.8667 0.5281 0.5281 0.1212 0.3548
0.3548 0.2885 0.1935 0.2244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.55689157
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -403058.38206484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.88367804
PAW double counting = 62488.55171523 -60866.68572877
entropy T*S EENTRO = -0.01070931
eigenvalues EBANDS = -2395.09905119
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.07034634 eV
energy without entropy = -393.05963703 energy(sigma->0) = -393.06677657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10516
total energy-change (2. order) :-0.1554000E+01 (-0.2415958E-01)
number of electron 674.0000009 magnetization 40.2085584
augmentation part 200.3103833 magnetization 27.1212031
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.319562 electrons x Angstroem
Tr[quadrupol] -14408.954461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002988 eV
added-field ion interaction 18.893887 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66044E+00 rms(broyden)= 0.66043E+00
rms(prec ) = 0.76306E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7311
2.4987 1.8256 0.9073 0.9073 0.8554 0.8554 0.5938 0.5938 0.4242 0.4242
0.1212 0.2866 0.2533 0.1929 0.2266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.54319208
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -403038.50757981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.63123558
PAW double counting = 62455.61475710 -60833.91924647
entropy T*S EENTRO = -0.01408082
eigenvalues EBANDS = -2420.08754731
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.62434671 eV
energy without entropy = -394.61026589 energy(sigma->0) = -394.61965311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11362
total energy-change (2. order) :-0.1868429E+01 (-0.4248415E-01)
number of electron 674.0000009 magnetization 37.0099559
augmentation part 200.3763381 magnetization 24.7941954
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.395732 electrons x Angstroem
Tr[quadrupol] -14408.481572
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004582 eV
added-field ion interaction 22.216668 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64986E+00 rms(broyden)= 0.64986E+00
rms(prec ) = 0.73990E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7787
2.4896 2.2679 1.2967 1.2967 0.7279 0.7279 0.5444 0.5444 0.5756 0.5756
0.1212 0.3635 0.2864 0.2438 0.1930 0.2049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.86437881
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -403023.56736924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.27588038
PAW double counting = 62406.45528723 -60784.75819079
entropy T*S EENTRO = -0.01547690
eigenvalues EBANDS = -2438.86220798
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.49277555 eV
energy without entropy = -396.47729865 energy(sigma->0) = -396.48761659
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12227
total energy-change (2. order) :-0.2813789E+01 (-0.7959689E-01)
number of electron 674.0000009 magnetization 32.9603636
augmentation part 200.3782453 magnetization 21.9365158
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.383174 electrons x Angstroem
Tr[quadrupol] -14408.720094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004295 eV
added-field ion interaction 21.511632 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61484E+00 rms(broyden)= 0.61483E+00
rms(prec ) = 0.69118E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8560
3.3467 2.4771 1.5018 1.5018 0.7592 0.7592 0.7266 0.5595 0.5595 0.4844
0.4844 0.1212 0.3498 0.2864 0.2378 0.1932 0.2041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.15962880
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -403025.36032438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.24294369
PAW double counting = 62307.99138342 -60685.68493716
entropy T*S EENTRO = -0.01467289
eigenvalues EBANDS = -2437.75550892
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.30656452 eV
energy without entropy = -399.29189162 energy(sigma->0) = -399.30167355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12792
total energy-change (2. order) :-0.3501663E+01 (-0.1155196E+00)
number of electron 674.0000009 magnetization 28.2668384
augmentation part 200.2415069 magnetization 18.6786570
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.275359 electrons x Angstroem
Tr[quadrupol] -14410.040703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002218 eV
added-field ion interaction 13.815689 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50202E+00 rms(broyden)= 0.50201E+00
rms(prec ) = 0.53570E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9134
4.6666 2.3514 1.6108 1.6108 0.7783 0.7783 0.6655 0.6655 0.5643 0.5643
0.4220 0.4220 0.1212 0.2870 0.3004 0.2378 0.1931 0.2027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.46576308
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -403052.11073386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.67799710
PAW double counting = 62196.03436196 -60572.77949116
entropy T*S EENTRO = -0.01376036
eigenvalues EBANDS = -2405.19728702
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.80822733 eV
energy without entropy = -402.79446697 energy(sigma->0) = -402.80364055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12862
total energy-change (2. order) :-0.3629628E+01 (-0.1162091E+00)
number of electron 674.0000009 magnetization 25.5860141
augmentation part 200.1053870 magnetization 17.9033109
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.138853 electrons x Angstroem
Tr[quadrupol] -14411.604630
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000564 eV
added-field ion interaction 5.723865 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49571E+00 rms(broyden)= 0.49570E+00
rms(prec ) = 0.52099E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9153
5.1600 2.3971 1.6608 1.6608 0.7877 0.7877 0.6654 0.6654 0.5725 0.5725
0.4339 0.4339 0.1212 0.3238 0.2875 0.2416 0.1931 0.2034 0.2223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.37559329
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -403079.25039210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.81962351
PAW double counting = 62124.78899262 -60501.20052396
entropy T*S EENTRO = -0.02574040
eigenvalues EBANDS = -2371.06033147
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.43785558 eV
energy without entropy = -406.41211518 energy(sigma->0) = -406.42927545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11636
total energy-change (2. order) :-0.1737867E+01 (-0.3419087E-01)
number of electron 674.0000009 magnetization 23.5574499
augmentation part 200.0451226 magnetization 17.1268657
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.027281 electrons x Angstroem
Tr[quadrupol] -14412.749261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction 1.043185 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48954E+00 rms(broyden)= 0.48954E+00
rms(prec ) = 0.50745E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8845
5.2882 2.4297 1.6764 1.6764 0.7908 0.7908 0.6514 0.6514 0.5767 0.5767
0.4262 0.4262 0.1212 0.3119 0.2900 0.2473 0.2203 0.1928 0.2053 0.1409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.69545593
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -403094.56403824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.37746387
PAW double counting = 62076.46177986 -60452.67628238
entropy T*S EENTRO = -0.02867123
eigenvalues EBANDS = -2351.55635319
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.17572245 eV
energy without entropy = -408.14705123 energy(sigma->0) = -408.16616538
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11156
total energy-change (2. order) :-0.9857196E+00 (-0.1656587E-01)
number of electron 674.0000009 magnetization 23.3000970
augmentation part 200.0277821 magnetization 17.8103627
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.068624 electrons x Angstroem
Tr[quadrupol] -14413.706568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000138 eV
added-field ion interaction -2.419365 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47440E+00 rms(broyden)= 0.47440E+00
rms(prec ) = 0.48519E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8617
5.2080 2.4185 1.6620 1.6620 0.7904 0.7904 0.6503 0.6503 0.5770 0.5770
0.3336 0.4631 0.4631 0.1212 0.3466 0.2943 0.2813 0.2371 0.1930 0.2032
0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.23279014
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -403105.92196144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.56646120
PAW double counting = 62031.49975913 -60407.48944476
entropy T*S EENTRO = -0.03021761
eigenvalues EBANDS = -2337.13375169
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.16144209 eV
energy without entropy = -409.13122449 energy(sigma->0) = -409.15136956
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10908
total energy-change (2. order) :-0.1463356E+00 (-0.1366918E-02)
number of electron 674.0000009 magnetization 24.8294246
augmentation part 200.0248771 magnetization 19.4801058
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.082798 electrons x Angstroem
Tr[quadrupol] -14413.872030
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000201 eV
added-field ion interaction -2.424972 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47720E+00 rms(broyden)= 0.47720E+00
rms(prec ) = 0.48874E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8760
5.1221 2.3832 1.6318 1.6318 1.2501 0.7925 0.7925 0.6334 0.6334 0.5743
0.5743 0.5252 0.5252 0.1212 0.3589 0.3589 0.2858 0.2743 0.2389 0.1932
0.2027 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.22711996
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -403107.26919560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.43282693
PAW double counting = 62028.11284684 -60404.09581265
entropy T*S EENTRO = -0.02993592
eigenvalues EBANDS = -2335.80055018
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.30777768 eV
energy without entropy = -409.27784176 energy(sigma->0) = -409.29779904
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10909
total energy-change (2. order) : 0.4192660E+00 (-0.3464704E-02)
number of electron 674.0000009 magnetization 29.1902340
augmentation part 200.0537706 magnetization 22.9120668
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.032613 electrons x Angstroem
Tr[quadrupol] -14413.102821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction -1.052477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45728E+00 rms(broyden)= 0.45728E+00
rms(prec ) = 0.47510E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9939
5.3502 3.6678 2.2333 1.6046 1.6046 0.7856 0.7856 0.9126 0.9126 0.5551
0.5551 0.6336 0.6336 0.4284 0.4284 0.1212 0.3080 0.2866 0.2506 0.2377
0.1931 0.2028 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.59978472
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -403097.77544361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.82999182
PAW double counting = 62046.12947373 -60422.21178871
entropy T*S EENTRO = -0.02976083
eigenvalues EBANDS = -2346.54569174
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.88851169 eV
energy without entropy = -408.85875086 energy(sigma->0) = -408.87859141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14423
total energy-change (2. order) : 0.2741197E-01 (-0.2202354E-01)
number of electron 674.0000009 magnetization 32.3772129
augmentation part 200.1168997 magnetization 23.5635409
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.033024 electrons x Angstroem
Tr[quadrupol] -14411.927650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction 1.065736 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45434E+00 rms(broyden)= 0.45432E+00
rms(prec ) = 0.46716E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0804
5.7029 5.6636 2.3282 1.5740 1.5740 1.0471 1.0471 0.7744 0.7744 0.5638
0.5638 0.6012 0.6012 0.5188 0.4107 0.4107 0.1212 0.3095 0.2862 0.2550
0.2377 0.1931 0.2028 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.71799690
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -403082.92792680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.15217051
PAW double counting = 62103.08867987 -60479.80477679
entropy T*S EENTRO = -0.01354306
eigenvalues EBANDS = -2363.18862328
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.86109972 eV
energy without entropy = -408.84755666 energy(sigma->0) = -408.85658536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14367
total energy-change (2. order) :-0.2526086E+00 (-0.1602618E-01)
number of electron 674.0000009 magnetization 33.4692901
augmentation part 200.1239714 magnetization 23.5647385
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.061064 electrons x Angstroem
Tr[quadrupol] -14411.433701
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000109 eV
added-field ion interaction 1.970646 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56413E+00 rms(broyden)= 0.56412E+00
rms(prec ) = 0.57266E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0672
6.3942 5.5954 2.3445 1.5525 1.5525 1.0686 1.0686 0.7727 0.7727 0.5654
0.5654 0.6132 0.6132 0.4932 0.4118 0.4118 0.1212 0.3108 0.2861 0.2574
0.2377 0.1931 0.2028 0.1684 0.1077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.62282897
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -403076.72336823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.36690191
PAW double counting = 62095.82105341 -60472.43864855
entropy T*S EENTRO = -0.01030206
eigenvalues EBANDS = -2370.86709672
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.11370834 eV
energy without entropy = -409.10340628 energy(sigma->0) = -409.11027432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10384
total energy-change (2. order) :-0.1857143E+00 (-0.9995622E-03)
number of electron 674.0000009 magnetization 24.6769368
augmentation part 200.1283158 magnetization 14.5530202
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.089941 electrons x Angstroem
Tr[quadrupol] -14411.019809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000237 eV
added-field ion interaction 2.902540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60397E+00 rms(broyden)= 0.60397E+00
rms(prec ) = 0.61102E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9996
7.1240 2.7857 2.2666 1.6651 1.6651 0.9791 1.0601 1.0601 0.7761 0.7761
0.6258 0.6258 0.5665 0.5665 0.5672 0.4228 0.4228 0.1212 0.3141 0.2862
0.2714 0.2371 0.2410 0.1931 0.2028 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.55459553
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -403071.21737061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.24621285
PAW double counting = 62103.70547597 -60480.34944603
entropy T*S EENTRO = -0.00726598
eigenvalues EBANDS = -2377.34654730
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.29942265 eV
energy without entropy = -409.29215667 energy(sigma->0) = -409.29700066
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16115
total energy-change (2. order) :-0.1188830E+01 (-0.5374926E-01)
number of electron 674.0000009 magnetization 18.5936145
augmentation part 200.0950714 magnetization 11.1947033
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.198015 electrons x Angstroem
Tr[quadrupol] -14414.931468
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001147 eV
added-field ion interaction -4.617852 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50305E+00 rms(broyden)= 0.50303E+00
rms(prec ) = 0.52724E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0707
9.3118 1.9370 1.9370 2.1708 1.7283 1.7283 1.1614 1.1614 0.7778 0.7778
0.6755 0.6755 0.5612 0.5612 0.5272 0.4365 0.4365 0.1212 0.3740 0.3040
0.2867 0.2499 0.2376 0.1931 0.1684 0.2029 0.2053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.03329368
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -403120.72549980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.79510593
PAW double counting = 62032.54229429 -60408.97531948
entropy T*S EENTRO = -0.01859939
eigenvalues EBANDS = -2320.25445106
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.48825290 eV
energy without entropy = -410.46965351 energy(sigma->0) = -410.48205310
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15849
total energy-change (2. order) :-0.8086001E+00 (-0.3491209E-01)
number of electron 674.0000009 magnetization 12.6671745
augmentation part 200.0379148 magnetization 7.9888007
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.369622 electrons x Angstroem
Tr[quadrupol] -14417.392401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003997 eV
added-field ion interaction -22.956462 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55744E+00 rms(broyden)= 0.55742E+00
rms(prec ) = 0.59208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1988
12.8843 2.0091 2.0091 2.0929 1.9175 1.9175 1.2292 1.2292 0.7814 0.7814
0.6801 0.6801 0.5505 0.5505 0.5395 0.5153 0.5153 0.4012 0.1212 0.3371
0.3022 0.2857 0.2494 0.2376 0.2028 0.1931 0.1684 0.1846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.69183315
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -403157.67011362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.94017962
PAW double counting = 62000.88577078 -60377.41960891
entropy T*S EENTRO = -0.02811578
eigenvalues EBANDS = -2264.81172118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.29685302 eV
energy without entropy = -411.26873723 energy(sigma->0) = -411.28748109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15189
total energy-change (2. order) :-0.1024463E+01 (-0.2299424E-01)
number of electron 674.0000009 magnetization 7.4099771
augmentation part 199.9694489 magnetization 5.2048570
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.545090 electrons x Angstroem
Tr[quadrupol] -14419.201847
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008693 eV
added-field ion interaction -41.986189 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54029E+00 rms(broyden)= 0.54027E+00
rms(prec ) = 0.55751E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2668
15.6178 1.9096 1.9096 2.0941 2.0163 2.0163 1.2607 1.2607 0.7844 0.7844
0.6917 0.6917 0.5512 0.5512 0.5502 0.5311 0.5311 0.1212 0.3824 0.3824
0.3023 0.2855 0.2755 0.2516 0.2378 0.2028 0.1931 0.1684 0.1825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.65741062
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -403185.50002903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.81797429
PAW double counting = 61971.49527786 -60348.11135590
entropy T*S EENTRO = -0.00564520
eigenvalues EBANDS = -2217.78987121
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.32131564 eV
energy without entropy = -412.31567044 energy(sigma->0) = -412.31943391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14144
total energy-change (2. order) :-0.7408423E+00 (-0.9968842E-02)
number of electron 674.0000009 magnetization 6.0561425
augmentation part 199.9589261 magnetization 4.9710707
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.687247 electrons x Angstroem
Tr[quadrupol] -14420.626878
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013818 eV
added-field ion interaction -57.036966 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37600E+00 rms(broyden)= 0.37600E+00
rms(prec ) = 0.39079E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2409
15.9734 1.8979 1.8979 2.0748 2.0210 2.0210 1.2772 1.2772 0.7849 0.7849
0.6878 0.6878 0.5476 0.5476 0.5484 0.5271 0.5271 0.3796 0.3796 0.1212
0.3004 0.2852 0.2536 0.2536 0.2383 0.2028 0.1932 0.1938 0.1687 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.60150844
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -403204.42069596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.97838817
PAW double counting = 61938.79061533 -60315.48056134
entropy T*S EENTRO = 0.01775153
eigenvalues EBANDS = -2183.66408703
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.06215792 eV
energy without entropy = -413.07990945 energy(sigma->0) = -413.06807510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10593
total energy-change (2. order) :-0.3204592E+00 (-0.9411912E-03)
number of electron 674.0000009 magnetization 5.6651830
augmentation part 199.9728094 magnetization 4.6910639
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.711068 electrons x Angstroem
Tr[quadrupol] -14420.919456
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014792 eV
added-field ion interaction -59.013959 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30667E+00 rms(broyden)= 0.30667E+00
rms(prec ) = 0.32191E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2221
16.1248 1.9044 1.9044 2.0475 2.0475 2.0349 1.2821 1.2821 0.7840 0.7840
0.6896 0.6896 0.5427 0.5427 0.5564 0.4943 0.4943 0.3843 0.3843 0.1212
0.3729 0.3681 0.3026 0.2858 0.2479 0.1931 0.2028 0.2367 0.2309 0.1684
0.1818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.62354134
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -403205.07805756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.60284747
PAW double counting = 61937.63766142 -60314.45754817
entropy T*S EENTRO = 0.01611772
eigenvalues EBANDS = -2180.84210224
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.38261709 eV
energy without entropy = -413.39873480 energy(sigma->0) = -413.38798966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10269
total energy-change (2. order) :-0.4311471E-01 (-0.3753451E-03)
number of electron 674.0000009 magnetization 4.6715695
augmentation part 199.9867516 magnetization 3.7430553
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.711132 electrons x Angstroem
Tr[quadrupol] -14420.934109
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014795 eV
added-field ion interaction -59.019250 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28289E+00 rms(broyden)= 0.28289E+00
rms(prec ) = 0.29916E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2912
17.9283 2.3556 2.3556 1.8235 1.8235 1.8102 1.2443 1.2443 0.9069 0.9069
0.7751 0.7751 0.7459 0.7459 0.5549 0.5549 0.6148 0.4949 0.4949 0.3790
0.3790 0.1212 0.3063 0.2863 0.2798 0.2496 0.2377 0.2028 0.1931 0.1684
0.1846 0.1761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.61824825
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -403202.06898738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.52424996
PAW double counting = 61943.62793484 -60320.57624218
entropy T*S EENTRO = 0.01464215
eigenvalues EBANDS = -2183.68050037
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.42573179 eV
energy without entropy = -413.44037394 energy(sigma->0) = -413.43061251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12708
total energy-change (2. order) :-0.2062114E+00 (-0.1905935E-02)
number of electron 674.0000009 magnetization 3.9305663
augmentation part 200.0281118 magnetization 3.1634551
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.720311 electrons x Angstroem
Tr[quadrupol] -14420.968913
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015179 eV
added-field ion interaction -57.631974 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22306E+00 rms(broyden)= 0.22306E+00
rms(prec ) = 0.24326E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3431
19.7875 2.4749 2.4749 1.6936 1.6936 1.6255 1.6255 1.5444 1.0191 1.0191
0.7844 0.7844 0.7308 0.7308 0.5575 0.5575 0.6146 0.5249 0.5249 0.4226
0.4226 0.1212 0.3351 0.3036 0.2862 0.2606 0.2377 0.2481 0.2028 0.1931
0.1831 0.1684 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.00513960
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -403188.03796640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.19413302
PAW double counting = 61969.79419476 -60347.22782265
entropy T*S EENTRO = 0.00879937
eigenvalues EBANDS = -2198.48334386
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.63194323 eV
energy without entropy = -413.64074260 energy(sigma->0) = -413.63487635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12656
total energy-change (2. order) :-0.1705836E+00 (-0.1831640E-02)
number of electron 674.0000009 magnetization 3.3305596
augmentation part 200.0664506 magnetization 2.7045706
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.712638 electrons x Angstroem
Tr[quadrupol] -14420.718264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014858 eV
added-field ion interaction -54.891731 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17547E+00 rms(broyden)= 0.17546E+00
rms(prec ) = 0.19468E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3612
20.8367 2.4981 2.4981 1.9349 1.9349 1.6213 1.6213 1.4519 1.0467 1.0467
0.7868 0.7868 0.7122 0.7122 0.5606 0.5606 0.5939 0.5939 0.5468 0.4412
0.4412 0.1212 0.3414 0.3414 0.3066 0.2859 0.2377 0.2510 0.2510 0.2028
0.1931 0.1832 0.1684 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.74570354
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -403168.34768299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.88563918
PAW double counting = 61988.40784242 -60366.28678397
entropy T*S EENTRO = 0.00561723
eigenvalues EBANDS = -2220.32778516
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.80252681 eV
energy without entropy = -413.80814404 energy(sigma->0) = -413.80439922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11482
total energy-change (2. order) :-0.1126433E+00 (-0.8316528E-03)
number of electron 674.0000009 magnetization 2.5502918
augmentation part 200.0824736 magnetization 2.0381267
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.694404 electrons x Angstroem
Tr[quadrupol] -14420.480841
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014107 eV
added-field ion interaction -51.415458 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14565E+00 rms(broyden)= 0.14565E+00
rms(prec ) = 0.16374E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3741
21.8008 2.6430 2.6430 1.8831 1.8831 1.6107 1.6107 1.4792 1.1023 1.1023
0.7911 0.7911 0.7100 0.7100 0.6461 0.6461 0.5607 0.5607 0.5937 0.4656
0.4656 0.3708 0.3708 0.1212 0.3080 0.2870 0.2858 0.2509 0.2376 0.2447
0.2028 0.1931 0.1832 0.1684 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.22272783
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -403153.71663456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.67926062
PAW double counting = 61992.70803240 -60370.77600640
entropy T*S EENTRO = 0.00359233
eigenvalues EBANDS = -2238.15106527
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.91517011 eV
energy without entropy = -413.91876244 energy(sigma->0) = -413.91636756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10938
total energy-change (2. order) :-0.7781794E-01 (-0.5775125E-03)
number of electron 674.0000009 magnetization 1.8475439
augmentation part 200.0890802 magnetization 1.4816471
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.680476 electrons x Angstroem
Tr[quadrupol] -14420.358326
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013547 eV
added-field ion interaction -48.353889 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13354E+00 rms(broyden)= 0.13354E+00
rms(prec ) = 0.15536E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3712
22.3800 2.7774 2.7774 1.8168 1.8168 1.6165 1.6165 1.4892 1.1531 1.1531
0.7939 0.7939 0.7216 0.7216 0.7108 0.7108 0.5582 0.5582 0.6013 0.4832
0.4832 0.3791 0.3791 0.1212 0.3143 0.2998 0.2860 0.2376 0.2524 0.2471
0.2028 0.1931 0.1945 0.1833 0.1684 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.28485713
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -403142.84930970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52816717
PAW double counting = 61992.31608016 -60370.45267696
entropy T*S EENTRO = 0.00065520
eigenvalues EBANDS = -2251.93568398
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.99298806 eV
energy without entropy = -413.99364325 energy(sigma->0) = -413.99320646
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10927
total energy-change (2. order) :-0.6083070E-01 (-0.5274385E-03)
number of electron 674.0000009 magnetization 1.1786948
augmentation part 200.0970909 magnetization 0.9533908
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.658282 electrons x Angstroem
Tr[quadrupol] -14420.197090
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012677 eV
added-field ion interaction -42.848668 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11141E+00 rms(broyden)= 0.11141E+00
rms(prec ) = 0.13391E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3661
22.7393 2.9380 2.9380 1.6251 1.6251 1.7764 1.7764 1.4307 1.1606 1.1606
0.7958 0.7958 0.8034 0.8034 0.7457 0.7457 0.5572 0.5572 0.5492 0.5159
0.5159 0.4104 0.4104 0.1212 0.3364 0.2859 0.3011 0.2964 0.2377 0.2495
0.2495 0.2028 0.1931 0.1833 0.1684 0.1711 0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.79094723
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -403129.35332025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38913257
PAW double counting = 61992.28396758 -60370.47430914
entropy T*S EENTRO = -0.00088429
eigenvalues EBANDS = -2270.80427539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.05381876 eV
energy without entropy = -414.05293447 energy(sigma->0) = -414.05352399
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11638
total energy-change (2. order) :-0.8750522E-01 (-0.7929983E-03)
number of electron 674.0000009 magnetization 0.7074899
augmentation part 200.1139071 magnetization 0.6231118
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.604875 electrons x Angstroem
Tr[quadrupol] -14419.541568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010704 eV
added-field ion interaction -35.762819 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84540E-01 rms(broyden)= 0.84538E-01
rms(prec ) = 0.10237E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3766
23.1840 3.1018 3.1018 1.6383 1.6383 1.6970 1.6970 1.6180 1.1140 1.1140
1.0429 1.0429 0.7872 0.7872 0.7442 0.7442 0.5587 0.5587 0.6059 0.6059
0.4820 0.4820 0.4216 0.1212 0.3601 0.3601 0.3054 0.2858 0.2890 0.2377
0.2507 0.2462 0.2028 0.1931 0.1833 0.1684 0.1713 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.87876970
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -403105.06790463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18921444
PAW double counting = 61998.34097607 -60376.64188479
entropy T*S EENTRO = -0.00213441
eigenvalues EBANDS = -2301.95328329
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.14132398 eV
energy without entropy = -414.13918957 energy(sigma->0) = -414.14061251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11979
total energy-change (2. order) :-0.1356207E+00 (-0.9004885E-03)
number of electron 674.0000009 magnetization 0.4969414
augmentation part 200.1369217 magnetization 0.5146174
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.522623 electrons x Angstroem
Tr[quadrupol] -14418.366441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007991 eV
added-field ion interaction -27.781116 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64204E-01 rms(broyden)= 0.64201E-01
rms(prec ) = 0.76029E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3869
23.5818 3.2920 3.2920 1.6480 1.6480 1.9767 1.6526 1.6526 1.1535 1.1535
1.1146 1.1146 0.7893 0.7893 0.7361 0.7361 0.6596 0.6596 0.5589 0.5589
0.5088 0.4709 0.4709 0.1212 0.3758 0.3747 0.3138 0.3028 0.2859 0.2762
0.2377 0.2497 0.2463 0.2028 0.1931 0.1832 0.1684 0.1713 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.86318627
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -403071.49898496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93655941
PAW double counting = 62003.93387944 -60382.30775690
entropy T*S EENTRO = -0.00201310
eigenvalues EBANDS = -2343.31673776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.27694466 eV
energy without entropy = -414.27493156 energy(sigma->0) = -414.27627363
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11568
total energy-change (2. order) :-0.1133099E+00 (-0.6362148E-03)
number of electron 674.0000009 magnetization 0.5735874
augmentation part 200.1536147 magnetization 0.6199049
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.442060 electrons x Angstroem
Tr[quadrupol] -14417.147709
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005717 eV
added-field ion interaction -20.860716 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46674E-01 rms(broyden)= 0.46672E-01
rms(prec ) = 0.52945E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3811
23.6410 3.4809 3.4809 1.6498 1.6498 1.8037 1.7127 1.7127 1.5332 1.1384
1.1384 0.7907 0.7907 0.8630 0.7374 0.7374 0.7427 0.7427 0.5586 0.5586
0.5198 0.5198 0.4688 0.4282 0.3939 0.1212 0.3533 0.3052 0.2981 0.2858
0.2651 0.2377 0.2503 0.2455 0.2028 0.1931 0.1832 0.1684 0.1713 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.78585951
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -403040.73449075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73675781
PAW double counting = 62007.97297963 -60386.35499824
entropy T*S EENTRO = -0.00188488
eigenvalues EBANDS = -2380.90940058
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.39025456 eV
energy without entropy = -414.38836968 energy(sigma->0) = -414.38962626
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11490
total energy-change (2. order) :-0.7614227E-01 (-0.5240154E-03)
number of electron 674.0000009 magnetization 0.6949915
augmentation part 200.1622062 magnetization 0.6863070
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.366736 electrons x Angstroem
Tr[quadrupol] -14416.103800
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003935 eV
added-field ion interaction -11.835176 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35155E-01 rms(broyden)= 0.35153E-01
rms(prec ) = 0.37079E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3773
23.5196 3.6426 3.6426 1.6513 1.6513 1.9270 1.6077 1.6077 1.3164 1.3164
1.1988 1.1988 0.7904 0.7904 0.8379 0.8379 0.7368 0.7368 0.5585 0.5585
0.5961 0.5961 0.4830 0.4830 0.1212 0.3928 0.3718 0.3355 0.3051 0.2861
0.2911 0.2607 0.2377 0.2503 0.2450 0.2028 0.1931 0.1832 0.1684 0.1713
0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.81318166
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -403014.05282613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60253794
PAW double counting = 62014.34884227 -60392.72685877
entropy T*S EENTRO = -0.00210648
eigenvalues EBANDS = -2416.56409025
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.46639682 eV
energy without entropy = -414.46429035 energy(sigma->0) = -414.46569466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11481
total energy-change (2. order) :-0.4178167E-01 (-0.4441240E-03)
number of electron 674.0000009 magnetization 0.5965756
augmentation part 200.1679293 magnetization 0.5221688
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.308707 electrons x Angstroem
Tr[quadrupol] -14414.987561
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002788 eV
added-field ion interaction -8.120344 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35418E-01 rms(broyden)= 0.35416E-01
rms(prec ) = 0.37797E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4022
23.4103 3.9950 3.9950 2.8833 1.6524 1.6524 1.6882 1.6882 1.5600 1.5600
1.1089 1.1089 0.7903 0.7903 0.7385 0.7385 0.8266 0.8266 0.5586 0.5586
0.6235 0.6235 0.4907 0.4907 0.1212 0.3984 0.3880 0.3499 0.3187 0.3061
0.2858 0.2913 0.2377 0.2532 0.2505 0.2447 0.2028 0.1931 0.1832 0.1684
0.1713 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.52916024
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -402991.35448879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52154887
PAW double counting = 62018.90991263 -60397.28282995
entropy T*S EENTRO = -0.00202955
eigenvalues EBANDS = -2442.94437489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.50817849 eV
energy without entropy = -414.50614895 energy(sigma->0) = -414.50750198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12116
total energy-change (2. order) :-0.7580419E-01 (-0.6759309E-03)
number of electron 674.0000009 magnetization 0.2333521
augmentation part 200.1771410 magnetization 0.1373718
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.239342 electrons x Angstroem
Tr[quadrupol] -14413.445012
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001676 eV
added-field ion interaction -6.295724 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30028E-01 rms(broyden)= 0.30026E-01
rms(prec ) = 0.32962E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4656
23.5576 7.9871 3.0231 3.0231 1.6507 1.6507 1.7013 1.7013 1.6229 1.6229
1.0744 1.0744 0.7904 0.7904 0.9272 0.7392 0.7392 0.7712 0.7712 0.5586
0.5586 0.6002 0.6002 0.5009 0.5009 0.4047 0.1212 0.3714 0.3516 0.3071
0.2983 0.2858 0.2754 0.1931 0.2028 0.2377 0.2498 0.2498 0.2438 0.1832
0.1684 0.1713 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.35489298
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -402962.13043560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39327363
PAW double counting = 62022.85170664 -60401.24081049
entropy T*S EENTRO = -0.00181675
eigenvalues EBANDS = -2473.92571602
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.58398269 eV
energy without entropy = -414.58216594 energy(sigma->0) = -414.58337710
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11561
total energy-change (2. order) :-0.9471369E-01 (-0.4279522E-03)
number of electron 674.0000009 magnetization -0.0501842
augmentation part 200.1826694 magnetization -0.0799985
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.208505 electrons x Angstroem
Tr[quadrupol] -14412.162171
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001272 eV
added-field ion interaction -13.571918 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30942E-01 rms(broyden)= 0.30942E-01
rms(prec ) = 0.35598E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4783
23.7000 9.2563 2.9694 2.9694 1.6501 1.6501 1.7366 1.7366 1.6215 1.6215
1.0799 1.0799 1.1141 0.7905 0.7905 0.7388 0.7388 0.8069 0.8069 0.5585
0.5585 0.6048 0.6048 0.4868 0.4868 0.4425 0.1212 0.3802 0.3802 0.3340
0.3029 0.3010 0.2861 0.2722 0.1931 0.2028 0.2377 0.2507 0.2472 0.2433
0.1832 0.1684 0.1713 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.07910299
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -402946.04751584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26351583
PAW double counting = 62026.73662331 -60405.18066873
entropy T*S EENTRO = -0.00192334
eigenvalues EBANDS = -2482.64275352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.67869637 eV
energy without entropy = -414.67677303 energy(sigma->0) = -414.67805526
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10964
total energy-change (2. order) :-0.3782745E-01 (-0.1628207E-03)
number of electron 674.0000009 magnetization -0.2037048
augmentation part 200.1819534 magnetization -0.1699815
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.208795 electrons x Angstroem
Tr[quadrupol] -14412.299299
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001275 eV
added-field ion interaction -9.230025 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26091E-01 rms(broyden)= 0.26090E-01
rms(prec ) = 0.28920E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4781
24.1088 7.4306 3.0198 1.5096 1.5096 2.0698 1.8269 1.8269 1.3226 1.3226
0.9558 0.9558 0.9915 0.7779 0.7779 0.7084 0.7084 0.6863 0.5676 0.5676
0.4889 0.4889 0.3910 0.3675 0.3443 0.3088 0.1640 0.1677 0.1714 0.1812
0.1960 0.2014 0.2014 0.2948 0.2570 0.2570 0.2705 0.2484 0.2378 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.42099185
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -402944.28197189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22692995
PAW double counting = 62027.46126039 -60405.91856588
entropy T*S EENTRO = -0.00180466
eigenvalues EBANDS = -2488.73828653
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.71652383 eV
energy without entropy = -414.71471917 energy(sigma->0) = -414.71592228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12239
total energy-change (2. order) : 0.2735427E-01 (-0.3586735E-03)
number of electron 674.0000009 magnetization -0.2022811
augmentation part 200.1700963 magnetization -0.1331658
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.279538 electrons x Angstroem
Tr[quadrupol] -14413.177338
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002286 eV
added-field ion interaction -10.689216 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20643E-01 rms(broyden)= 0.20639E-01
rms(prec ) = 0.23343E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4750
24.0699 7.9318 3.0341 2.1911 1.9236 1.9236 1.5110 1.5110 1.4111 1.4111
0.9869 0.9869 0.9026 0.7726 0.7726 0.7109 0.7109 0.6692 0.5824 0.5824
0.4956 0.4956 0.4418 0.3794 0.3573 0.3236 0.3082 0.1610 0.1676 0.1717
0.1800 0.1912 0.1912 0.2027 0.2929 0.2682 0.2607 0.2607 0.2484 0.2379
0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.96079080
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -402963.49992292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31998022
PAW double counting = 62019.04119837 -60397.41944542
entropy T*S EENTRO = -0.00159727
eigenvalues EBANDS = -2468.20509627
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.68916956 eV
energy without entropy = -414.68757229 energy(sigma->0) = -414.68863713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10704
total energy-change (2. order) :-0.2218454E-01 (-0.5805429E-04)
number of electron 674.0000009 magnetization -0.2256724
augmentation part 200.1663667 magnetization -0.1553704
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.286658 electrons x Angstroem
Tr[quadrupol] -14413.214372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002404 eV
added-field ion interaction -10.106215 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15567E-01 rms(broyden)= 0.15566E-01
rms(prec ) = 0.18017E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5019
24.1390 9.5704 3.0258 2.0834 2.0834 1.5045 1.5045 1.5103 1.5103 1.4814
1.0584 1.0584 0.9790 0.9790 0.7632 0.7632 0.7383 0.7383 0.6023 0.6023
0.5769 0.5018 0.5018 0.3941 0.3583 0.3583 0.1613 0.1677 0.1714 0.1794
0.1871 0.1916 0.2027 0.3094 0.2871 0.2871 0.2976 0.2700 0.2536 0.2481
0.2431 0.2374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.54367377
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -402964.43246008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30845561
PAW double counting = 62020.37788798 -60398.75339069
entropy T*S EENTRO = -0.00156614
eigenvalues EBANDS = -2467.86887747
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.71135410 eV
energy without entropy = -414.70978795 energy(sigma->0) = -414.71083205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11342
total energy-change (2. order) :-0.3808301E-01 (-0.9073358E-04)
number of electron 674.0000009 magnetization -0.2028438
augmentation part 200.1592463 magnetization -0.1322528
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.295072 electrons x Angstroem
Tr[quadrupol] -14412.712173
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002547 eV
added-field ion interaction -20.967509 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12848E-01 rms(broyden)= 0.12848E-01
rms(prec ) = 0.13263E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5095
24.1630 10.4237 2.9970 2.3370 2.3370 1.4873 1.4873 1.6034 1.6034 1.2611
1.2611 1.0228 1.0228 0.7618 0.7618 0.8490 0.7285 0.7285 0.6591 0.6591
0.5550 0.5550 0.4512 0.4512 0.3823 0.3651 0.3413 0.1539 0.3135 0.1676
0.1746 0.1714 0.1842 0.1925 0.2027 0.2979 0.2865 0.2703 0.2553 0.2553
0.2474 0.2374 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.68223674
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -402967.01126057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28498131
PAW double counting = 62021.88873554 -60400.25715178
entropy T*S EENTRO = -0.00164818
eigenvalues EBANDS = -2454.45025310
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.74943710 eV
energy without entropy = -414.74778892 energy(sigma->0) = -414.74888771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10687
total energy-change (2. order) :-0.2470342E-01 (-0.3422275E-04)
number of electron 674.0000009 magnetization -0.1548448
augmentation part 200.1576591 magnetization -0.0919554
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.303406 electrons x Angstroem
Tr[quadrupol] -14412.438339
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002693 eV
added-field ion interaction -26.991241 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10395E-01 rms(broyden)= 0.10394E-01
rms(prec ) = 0.11095E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4978
24.0971 10.8097 2.9970 2.2382 2.2382 1.5042 1.5042 1.5608 1.5608 1.4800
1.1740 1.1740 0.9699 0.9699 0.7663 0.7663 0.7521 0.7521 0.7061 0.7061
0.5623 0.5623 0.4472 0.4472 0.4161 0.3866 0.3621 0.3421 0.1603 0.1676
0.1713 0.1808 0.1888 0.1903 0.2025 0.3099 0.2956 0.2715 0.2653 0.2653
0.2374 0.2514 0.2474 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.65835808
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -402968.13497222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26651321
PAW double counting = 62021.98724349 -60400.35602075
entropy T*S EENTRO = -0.00170222
eigenvalues EBANDS = -2447.30848304
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.77414053 eV
energy without entropy = -414.77243830 energy(sigma->0) = -414.77357312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10270
total energy-change (2. order) :-0.1411081E-01 (-0.1732232E-04)
number of electron 674.0000009 magnetization -0.1198264
augmentation part 200.1592322 magnetization -0.0680988
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.308964 electrons x Angstroem
Tr[quadrupol] -14412.300227
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002793 eV
added-field ion interaction -30.251132 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84270E-02 rms(broyden)= 0.84268E-02
rms(prec ) = 0.97382E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2397
14.6802 7.5847 2.8188 2.2831 2.2831 1.5926 1.5926 1.4896 1.3182 1.3182
0.7753 0.7753 0.8999 0.7095 0.7028 0.7028 0.6633 0.6633 0.6284 0.6284
0.4974 0.3922 0.3658 0.3658 0.3568 0.1667 0.1675 0.1728 0.1778 0.2016
0.2016 0.2240 0.3174 0.3058 0.2953 0.2705 0.2585 0.2507 0.2467 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.39836796
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -402968.61431918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25376927
PAW double counting = 62021.10090186 -60399.47314760
entropy T*S EENTRO = -0.00172518
eigenvalues EBANDS = -2443.56702140
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.78825134 eV
energy without entropy = -414.78652616 energy(sigma->0) = -414.78767628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10639
total energy-change (2. order) :-0.1377789E-01 (-0.1758762E-04)
number of electron 674.0000009 magnetization -0.0726254
augmentation part 200.1605807 magnetization -0.0339437
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.315701 electrons x Angstroem
Tr[quadrupol] -14412.326899
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002916 eV
added-field ion interaction -30.910820 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75821E-02 rms(broyden)= 0.75818E-02
rms(prec ) = 0.94254E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2440
14.7677 7.6037 3.2572 2.2808 2.2808 1.6621 1.6621 1.6191 1.3473 1.3473
0.7611 0.7611 0.9336 0.7799 0.7799 0.7080 0.6659 0.6659 0.6106 0.6106
0.4996 0.4357 0.3843 0.3657 0.3657 0.3577 0.1660 0.1675 0.1739 0.1739
0.2004 0.2004 0.3183 0.3065 0.2952 0.2247 0.2706 0.2546 0.2484 0.2459
0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.73855705
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -402969.85200258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24278501
PAW double counting = 62019.32392686 -60397.68974848
entropy T*S EENTRO = -0.00173519
eigenvalues EBANDS = -2441.67873482
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.80202922 eV
energy without entropy = -414.80029403 energy(sigma->0) = -414.80145082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9671
total energy-change (2. order) :-0.5878122E-02 (-0.9426781E-05)
number of electron 674.0000009 magnetization -0.0056015
augmentation part 200.1604599 magnetization 0.0205815
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.320759 electrons x Angstroem
Tr[quadrupol] -14412.572954
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003010 eV
added-field ion interaction -27.577960 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39570E-02 rms(broyden)= 0.39566E-02
rms(prec ) = 0.43195E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2458
14.4235 8.2301 3.4502 2.3166 2.3166 1.6450 1.6450 1.7894 1.2466 1.2466
0.9729 0.9729 0.7653 0.7653 0.8942 0.6669 0.6669 0.6556 0.6556 0.6071
0.6071 0.5026 0.4011 0.3642 0.3642 0.3646 0.1581 0.1703 0.1703 0.1675
0.1869 0.2010 0.3252 0.3252 0.3039 0.2943 0.2248 0.2705 0.2507 0.2483
0.2459 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.07132232
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -402971.36340053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24107599
PAW double counting = 62018.25926693 -60396.62040639
entropy T*S EENTRO = -0.00174123
eigenvalues EBANDS = -2443.50894737
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.80790734 eV
energy without entropy = -414.80616611 energy(sigma->0) = -414.80732693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9455
total energy-change (2. order) :-0.4473098E-02 (-0.9123349E-05)
number of electron 674.0000009 magnetization 0.0026975
augmentation part 200.1587656 magnetization 0.0108602
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.326577 electrons x Angstroem
Tr[quadrupol] -14412.759166
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003120 eV
added-field ion interaction -25.154989 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27826E-02 rms(broyden)= 0.27823E-02
rms(prec ) = 0.35849E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2689
14.2453 9.1057 3.7406 2.3222 2.3222 2.1721 1.6236 1.6236 1.2409 1.2409
1.1315 1.1315 0.7912 0.7912 0.8773 0.6665 0.6665 0.6702 0.6702 0.6007
0.6007 0.5702 0.5028 0.1589 0.1675 0.1705 0.1705 0.1876 0.2010 0.3914
0.3745 0.3580 0.3580 0.2244 0.3188 0.3188 0.3034 0.2947 0.2701 0.2517
0.2482 0.2458 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.49418354
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -402972.84516098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24214514
PAW double counting = 62017.95013814 -60396.30358137
entropy T*S EENTRO = -0.00179146
eigenvalues EBANDS = -2444.46323638
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.81238044 eV
energy without entropy = -414.81058898 energy(sigma->0) = -414.81178329
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8303
total energy-change (2. order) :-0.2509554E-02 (-0.4479340E-05)
number of electron 674.0000009 magnetization -0.0109571
augmentation part 200.1585096 magnetization -0.0070971
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.332454 electrons x Angstroem
Tr[quadrupol] -14412.868188
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003233 eV
added-field ion interaction -24.615739 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18709E-02 rms(broyden)= 0.18705E-02
rms(prec ) = 0.22024E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2821
14.3465 9.4976 4.1042 2.4670 2.3685 2.3685 1.6278 1.6278 1.2225 1.2225
1.2440 0.7985 0.7985 0.9841 0.9841 0.7255 0.7255 0.6538 0.6538 0.6115
0.6115 0.6392 0.5057 0.4000 0.3834 0.3652 0.3652 0.3512 0.1589 0.1704
0.1704 0.1675 0.1872 0.2013 0.2239 0.3195 0.3104 0.2942 0.2992 0.2701
0.2509 0.2427 0.2482 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.03332033
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -402974.26601635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24236768
PAW double counting = 62017.37365874 -60395.72498998
entropy T*S EENTRO = -0.00178219
eigenvalues EBANDS = -2443.58637116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.81488999 eV
energy without entropy = -414.81310781 energy(sigma->0) = -414.81429593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7727
total energy-change (2. order) :-0.1648666E-02 (-0.3302900E-05)
number of electron 674.0000009 magnetization 0.0001884
augmentation part 200.1587947 magnetization 0.0048119
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.336753 electrons x Angstroem
Tr[quadrupol] -14412.910086
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003318 eV
added-field ion interaction -24.934025 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16873E-02 rms(broyden)= 0.16869E-02
rms(prec ) = 0.18881E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2650
12.7175 9.5234 3.2783 2.3673 2.3673 1.6264 1.6264 1.8594 1.2345 1.1495
1.1495 0.8327 0.8327 0.6942 0.6942 0.7195 0.7195 0.6418 0.5837 0.5837
0.1455 0.4167 0.1859 0.1706 0.1685 0.1675 0.3858 0.3707 0.3314 0.3314
0.3395 0.3201 0.2956 0.2744 0.2698 0.2378 0.2527 0.2425 0.2474 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.71495011
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -402975.18041696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24133219
PAW double counting = 62016.91110415 -60395.26189057
entropy T*S EENTRO = -0.00177586
eigenvalues EBANDS = -2442.35476465
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.81653866 eV
energy without entropy = -414.81476280 energy(sigma->0) = -414.81594671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6683
total energy-change (2. order) :-0.4960811E-03 (-0.9489492E-06)
number of electron 674.0000009 magnetization -0.0089840
augmentation part 200.1589129 magnetization -0.0072093
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.336765 electrons x Angstroem
Tr[quadrupol] -14412.905537
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003318 eV
added-field ion interaction -24.934909 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96617E-03 rms(broyden)= 0.96558E-03
rms(prec ) = 0.10940E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2613
13.1244 9.5785 3.2687 2.3318 2.3318 1.6272 1.6272 1.9052 1.3680 1.1513
1.1513 0.8405 0.8405 0.7698 0.7698 0.7067 0.7067 0.6514 0.5860 0.5860
0.1269 0.4379 0.4379 0.1853 0.1710 0.1676 0.1676 0.3839 0.3476 0.3476
0.3513 0.3213 0.2922 0.2962 0.2328 0.2713 0.2635 0.2548 0.2422 0.2474
0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.71406515
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -402975.13545429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24074390
PAW double counting = 62016.94048680 -60395.29070941
entropy T*S EENTRO = -0.00178219
eigenvalues EBANDS = -2442.39930764
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.81703474 eV
energy without entropy = -414.81525255 energy(sigma->0) = -414.81644068
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6477
total energy-change (2. order) :-0.5893868E-03 (-0.7795786E-06)
number of electron 674.0000009 magnetization -0.0198233
augmentation part 200.1591755 magnetization -0.0167126
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.338392 electrons x Angstroem
Tr[quadrupol] -14412.920552
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003350 eV
added-field ion interaction -25.055411 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83011E-03 rms(broyden)= 0.82944E-03
rms(prec ) = 0.95483E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2729
13.1606 9.6027 3.4600 2.4194 2.4194 1.6642 1.6642 1.8597 1.8597 1.2106
1.2029 0.8154 0.8154 0.8313 0.8313 0.7040 0.7040 0.6566 0.6566 0.5873
0.5873 0.5184 0.1242 0.3874 0.3649 0.3501 0.3501 0.1853 0.1709 0.1675
0.1676 0.3177 0.3105 0.2970 0.2934 0.2712 0.2331 0.2549 0.2499 0.2489
0.2463 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.59353154
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -402975.46724943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.23997627
PAW double counting = 62017.01728938 -60395.36951789
entropy T*S EENTRO = -0.00178903
eigenvalues EBANDS = -2441.94478790
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.81762413 eV
energy without entropy = -414.81583510 energy(sigma->0) = -414.81702778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6790
total energy-change (2. order) :-0.5603179E-03 (-0.8916096E-06)
number of electron 674.0000009 magnetization -0.0117692
augmentation part 200.1590822 magnetization -0.0067381
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.341131 electrons x Angstroem
Tr[quadrupol] -14413.008094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003404 eV
added-field ion interaction -24.240381 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12360E-02 rms(broyden)= 0.12356E-02
rms(prec ) = 0.13063E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2704
13.1057 9.7460 3.6094 1.6371 1.6371 2.4398 2.4398 2.0100 2.0100 1.2845
1.2845 0.8478 0.8478 0.8788 0.8788 0.7192 0.7192 0.6554 0.6554 0.5881
0.5881 0.5234 0.1233 0.3973 0.3686 0.3686 0.1855 0.1709 0.1675 0.1679
0.3333 0.3333 0.3190 0.3030 0.2961 0.2233 0.2712 0.2363 0.2613 0.2538
0.2486 0.2465 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.40850731
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -402976.25408236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24036774
PAW double counting = 62017.22900868 -60395.58390200
entropy T*S EENTRO = -0.00178980
eigenvalues EBANDS = -2441.97121696
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.81818445 eV
energy without entropy = -414.81639465 energy(sigma->0) = -414.81758785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4996
total energy-change (2. order) :-0.1525137E-03 (-0.2783967E-06)
number of electron 674.0000009 magnetization -0.0078927
augmentation part 200.1589222 magnetization -0.0046194
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.342299 electrons x Angstroem
Tr[quadrupol] -14412.967084
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003428 eV
added-field ion interaction -25.344702 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83485E-03 rms(broyden)= 0.83420E-03
rms(prec ) = 0.98435E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2688
13.1139 9.6623 3.9015 1.6669 1.6669 2.4422 2.4422 2.1090 2.1090 1.3169
1.3169 0.8792 0.8792 0.9125 0.9125 0.7145 0.7145 0.6942 0.6212 0.6212
0.6058 0.5224 0.5224 0.1222 0.1684 0.1674 0.1710 0.1852 0.3834 0.3721
0.3419 0.3419 0.3411 0.3157 0.3031 0.2947 0.2210 0.2709 0.2344 0.2553
0.2460 0.2460 0.2493 0.2505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.30416318
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -402976.54553268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24093316
PAW double counting = 62017.48805289 -60395.84428182
entropy T*S EENTRO = -0.00178912
eigenvalues EBANDS = -2440.57480550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.81833696 eV
energy without entropy = -414.81654784 energy(sigma->0) = -414.81774059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4690
total energy-change (2. order) :-0.9315521E-04 (-0.1912874E-06)
number of electron 674.0000009 magnetization -0.0034098
augmentation part 200.1589065 magnetization -0.0010534
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.342962 electrons x Angstroem
Tr[quadrupol] -14412.922287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003441 eV
added-field ion interaction -26.417035 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57190E-03 rms(broyden)= 0.57097E-03
rms(prec ) = 0.71393E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1841
11.2484 5.0027 5.0027 1.6500 1.6500 2.4627 2.1944 2.1944 1.4375 1.4375
1.1921 0.8294 0.8294 0.8466 0.8466 0.7246 0.6524 0.6524 0.5988 0.4976
0.1115 0.4036 0.3909 0.3759 0.3759 0.1672 0.1712 0.1822 0.1891 0.3460
0.3145 0.3063 0.2923 0.2997 0.2216 0.2709 0.2551 0.2465 0.2459 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.23181678
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -402976.71512741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24119485
PAW double counting = 62017.47884152 -60395.83484016
entropy T*S EENTRO = -0.00178801
eigenvalues EBANDS = -2439.33345062
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.81843012 eV
energy without entropy = -414.81664211 energy(sigma->0) = -414.81783411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5328
total energy-change (2. order) :-0.6369829E-04 (-0.2058459E-06)
number of electron 674.0000009 magnetization -0.0020181
augmentation part 200.1588939 magnetization -0.0007086
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.342135 electrons x Angstroem
Tr[quadrupol] -14413.709706
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003425 eV
added-field ion interaction -11.041257 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10351E-02 rms(broyden)= 0.10345E-02
rms(prec ) = 0.15179E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1792
11.2309 5.2239 5.2239 2.5552 2.3606 1.5913 1.5913 2.1448 1.4399 1.4399
1.2209 0.8279 0.8279 0.8246 0.8246 0.7680 0.7232 0.6087 0.6087 0.0450
0.5483 0.4821 0.4008 0.3898 0.3718 0.3718 0.1673 0.1712 0.1822 0.1869
0.2095 0.3351 0.3145 0.3038 0.2924 0.2808 0.2697 0.2530 0.2454 0.2457
0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.60761083
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -402976.95574838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24158178
PAW double counting = 62017.40364560 -60395.75910924
entropy T*S EENTRO = -0.00178620
eigenvalues EBANDS = -2454.46961114
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.81849381 eV
energy without entropy = -414.81670761 energy(sigma->0) = -414.81789841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2805
total energy-change (2. order) :-0.8877956E-05 (-0.2174776E-07)
number of electron 674.0000009 magnetization -0.0020181
augmentation part 200.1588939 magnetization -0.0007086
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.341688 electrons x Angstroem
Tr[quadrupol] -14414.072727
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003416 eV
added-field ion interaction -3.890521 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.75835637
Ewald energy TEWEN = 352996.16428962
-Hartree energ DENC = -402976.96990476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24161632
PAW double counting = 62017.40831655 -60395.76366056
entropy T*S EENTRO = -0.00178630
eigenvalues EBANDS = -2461.60636326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.81850269 eV
energy without entropy = -414.81671639 energy(sigma->0) = -414.81790726
--------------------------------------------------------------------------------------------------------
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 -73.7441 2 -73.7331 3 -73.7394 4 -73.7429 5 -73.7470
6 -73.7461 7 -73.7443 8 -73.7494 9 -73.7475 10 -73.7338
11 -73.7416 12 -73.7300 13 -73.7439 14 -73.7348 15 -73.7495
16 -73.7413 17 -74.2537 18 -74.2681 19 -74.2544 20 -74.2566
21 -74.2488 22 -74.2674 23 -74.2560 24 -74.2778 25 -74.2616
26 -74.2552 27 -74.2561 28 -74.2525 29 -74.2663 30 -74.2588
31 -74.2575 32 -74.2704 33 -74.2877 34 -74.2527 35 -74.2847
36 -74.2605 37 -74.2466 38 -74.2437 39 -74.2536 40 -74.2527
41 -74.2635 42 -74.2601 43 -74.2616 44 -74.2605 45 -74.2493
46 -74.2594 47 -74.2762 48 -74.2470 49 -73.7867 50 -73.7130
51 -73.7706 52 -73.7358 53 -73.7737 54 -73.7246 55 -73.7591
56 -73.7467 57 -73.7361 58 -73.7449 59 -73.7387 60 -73.7548
61 -73.7586 62 -73.7812 63 -73.7342 64 -73.7439 65 -38.3717
66 -38.9425 67 -39.5833 68 -39.9962 69 -75.8919 70 -76.0192
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E-fermi : -0.0912 XC(G=0): -5.1499 alpha+bet : -5.3896
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spin component 1
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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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) -37.71734
E6 (eV) : -19.9455
E8 (eV) : -17.7719
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 388628.16609387790.37372************ -547.27971 -163.29721 4.67926
Hartree398897.34935398263.64305************ -331.30574 -135.89528 63.94398
E(xc) -2990.28454 -2990.95585 -3009.45033 -0.88626 -0.20153 -0.22603
Local ************************805410.08614 856.79423 306.07913 -77.82969
n-local 308.16205 308.19345 243.54858 -0.75492 1.18154 -1.37494
augment 3335.64919 3335.54860 3451.86553 0.89295 -0.73278 0.23481
Kinetic 9847.80350 9846.26165 10190.83558 23.01807 -9.98914 10.31235
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.60506 -39.41151 -26.66249 -0.10023 0.02894 -0.02560
-------------------------------------------------------------------------------------
Total -65.43622 -69.53001 7.21346 0.37840 -2.82632 -0.28585
in kB -33.89969 -36.02051 3.73698 0.19603 -1.46420 -0.14809
external pressure = -22.06 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
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.101E+02 -.230E+02 -.263E+04 -.102E+02 0.230E+02 0.263E+04 0.725E-01 -.535E-01 0.829E+00 0.168E-03 -.365E-03 0.234E-01
0.488E+02 -.298E+02 -.257E+04 -.491E+02 0.300E+02 0.257E+04 0.345E+00 -.230E+00 0.114E+01 -.326E-03 -.413E-03 0.245E-01
0.743E+01 0.731E+01 -.264E+04 -.745E+01 -.731E+01 0.264E+04 0.180E-01 0.313E-02 0.921E+00 -.691E-03 -.531E-03 0.230E-01
0.125E+02 0.195E+02 -.264E+04 -.125E+02 -.197E+02 0.264E+04 0.452E-01 0.118E+00 0.916E+00 -.155E-03 0.807E-03 0.232E-01
0.155E+01 0.113E+02 -.262E+04 -.161E+01 -.113E+02 0.262E+04 0.635E-01 0.256E-01 0.944E+00 0.878E-03 -.495E-03 0.232E-01
-.238E+02 0.194E+02 -.263E+04 0.238E+02 -.194E+02 0.263E+04 -.141E-02 0.796E-01 0.869E+00 0.152E-02 -.209E-04 0.233E-01
-.710E+02 0.206E+02 -.251E+04 0.714E+02 -.208E+02 0.251E+04 -.500E+00 0.176E+00 0.826E+00 0.138E-02 0.254E-03 0.242E-01
-.112E+02 -.191E+02 -.264E+04 0.112E+02 0.191E+02 0.264E+04 -.579E-01 -.714E-01 0.889E+00 0.795E-03 0.609E-03 0.236E-01
-.405E+02 -.774E+02 -.247E+04 0.408E+02 0.777E+02 0.247E+04 -.418E+00 -.392E+00 0.310E+00 0.470E-03 0.337E-03 0.256E-01
-.610E+01 -.465E+02 -.262E+04 0.613E+01 0.466E+02 0.262E+04 -.353E-01 -.129E+00 0.869E+00 -.272E-03 0.114E-02 0.236E-01
-.322E+02 -.288E+02 -.262E+04 0.322E+02 0.289E+02 0.262E+04 -.324E-01 -.439E-01 0.905E+00 0.813E-03 0.421E-03 0.233E-01
-.350E+02 0.579E+02 -.268E+03 0.345E+02 -.563E+02 0.267E+03 -.158E+01 0.276E+01 0.203E+00 -.124E-03 0.256E-03 -.211E-02
-.447E+02 -.579E+02 -.264E+03 0.471E+02 0.611E+02 0.261E+03 -.294E+01 -.388E+01 0.392E+01 -.149E-03 -.123E-03 -.159E-02
-.398E+02 0.319E+02 -.306E+03 0.482E+02 -.351E+02 0.308E+03 -.768E+01 0.340E+01 -.172E+01 -.275E-03 0.119E-03 -.223E-02
0.191E+02 -.963E+02 -.319E+03 -.191E+02 0.105E+03 0.320E+03 0.195E+00 -.846E+01 -.142E+01 -.668E-04 -.210E-03 -.213E-02
-.238E+02 -.704E+02 -.169E+04 0.221E+01 0.693E+02 0.172E+04 0.234E+02 -.116E+01 -.242E+02 -.179E-03 0.279E-03 -.130E-01
0.174E+03 0.419E+01 -.182E+04 -.209E+03 -.292E+02 0.180E+04 0.345E+02 0.244E+02 0.112E+02 -.489E-03 0.285E-04 -.135E-01
-.297E+03 0.159E+03 -.158E+04 0.341E+03 -.176E+03 0.156E+04 -.409E+02 0.155E+02 0.201E+02 0.285E-03 0.290E-03 -.127E-01
0.213E+03 -.141E+03 -.161E+04 -.250E+03 0.166E+03 0.161E+04 0.381E+02 -.262E+02 0.142E+01 -.357E-03 0.552E-03 -.126E-01
-.607E+01 0.944E+02 -.171E+04 0.613E+01 -.100E+03 0.173E+04 -.285E+01 0.607E+01 -.990E+01 0.201E-03 0.160E-03 -.122E-01
-----------------------------------------------------------------------------------------------
-.404E+02 -.131E+02 -.320E+01 -.171E-12 0.000E+00 -.750E-11 0.405E+02 0.131E+02 0.820E-01 -.107E-02 0.136E-02 0.313E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00288 6.36701 0.01941 0.003870 -0.002080 -0.007636
9.61919 8.76702 0.01395 0.004922 -0.004794 0.002444
8.23379 6.36750 0.01915 -0.002486 -0.005531 -0.028700
6.84545 8.76797 0.02340 -0.001260 -0.003416 -0.014421
12.38809 3.96510 0.02115 0.006046 -0.003107 -0.012445
11.00530 1.56286 0.02944 -0.002058 -0.001289 -0.006061
9.61934 3.96491 0.02203 -0.001189 -0.004453 -0.019556
2.69091 1.56581 0.02260 0.000616 0.005669 0.005793
15.16017 8.76691 0.02696 0.003333 -0.002051 -0.005872
13.77228 6.36774 0.01571 0.002760 -0.000833 -0.007320
12.38813 8.76585 0.02050 0.002279 -0.003465 0.002220
5.45911 6.36738 0.01419 0.001302 -0.005880 -0.015561
8.23172 1.56179 0.02554 0.000505 0.001252 -0.004635
6.84777 3.96344 0.01835 -0.002305 -0.001215 -0.011628
5.46061 1.56371 0.02737 0.001716 0.000206 -0.002285
4.07398 3.96374 0.01961 0.003258 -0.001231 -0.017460
12.38914 7.16226 2.31739 0.002633 -0.002492 0.003257
11.00670 4.75904 2.31608 -0.001470 0.001355 -0.015529
9.62092 7.16512 2.31285 -0.002409 0.002343 -0.007292
13.77515 4.76117 2.30852 0.014482 0.003644 0.009946
11.00568 9.56147 2.32189 -0.002052 -0.001773 0.006722
4.08228 2.36419 2.32695 0.007014 0.010692 -0.005901
8.23738 9.56827 2.31251 -0.002207 -0.004328 0.003521
12.39724 2.35978 2.32237 0.002524 0.011587 0.003673
8.23484 4.75981 2.30839 -0.003979 0.012383 -0.020570
6.84495 7.16301 2.30707 0.006225 0.003409 -0.000515
5.46139 4.75902 2.30527 -0.004891 0.012032 0.009234
15.16032 7.16076 2.31222 0.006040 -0.002780 0.000931
9.62076 2.35675 2.31886 -0.000046 0.005457 -0.002305
13.77383 9.56183 2.32496 0.007662 0.001521 -0.004578
6.84730 2.36074 2.32243 -0.002672 -0.000813 -0.009557
16.54860 9.55976 2.32921 0.004130 -0.004442 -0.001797
5.46704 3.15823 4.58433 -0.032818 -0.008225 -0.072025
4.07028 5.55555 4.55289 0.019182 0.007370 -0.003875
2.68941 3.15546 4.57997 0.031527 0.012209 0.014411
12.38698 5.55261 4.57085 0.000231 0.008906 -0.017861
6.84596 0.75712 4.58764 0.005796 0.007842 -0.017631
11.00397 7.95914 4.58180 0.005049 0.011056 -0.023202
4.07613 0.76190 4.58465 0.001348 0.001056 -0.013642
13.77646 7.96511 4.57507 -0.001567 -0.006928 -0.009085
9.62685 5.55621 4.56187 0.002909 0.003073 -0.040613
8.24419 3.15135 4.56456 -0.025105 0.026014 0.002834
6.85105 5.56214 4.54602 0.003821 -0.020333 -0.000531
11.01335 3.14442 4.57434 -0.011499 0.025727 -0.021113
8.23213 7.97926 4.55644 0.008988 -0.001670 -0.023256
1.30487 0.76016 4.58738 0.004559 -0.003506 -0.024081
5.46145 7.96174 4.57806 -0.000572 -0.003261 -0.025204
9.62171 0.75539 4.58872 -0.005451 0.005557 -0.022032
6.84556 3.94580 6.82961 0.031789 0.070461 0.081970
5.45503 1.54391 6.88986 0.020384 0.028883 -0.006271
4.04917 3.95351 6.85626 0.073535 0.042494 0.036588
8.23394 1.54774 6.88185 0.004525 0.053297 0.035918
5.46076 6.36682 6.82771 0.018727 -0.006364 -0.045604
15.15713 8.75862 6.89004 0.011045 -0.001561 -0.010446
13.75935 6.36484 6.84353 0.007163 0.007878 0.011802
12.38795 8.75752 6.88797 0.000577 0.009070 -0.011076
2.68324 1.55055 6.89047 0.006353 0.001119 -0.014322
12.38419 3.95345 6.88085 0.003403 0.009967 -0.022097
11.00363 1.55084 6.89388 0.000214 0.009157 -0.027293
9.64192 3.95225 6.84976 -0.096956 -0.003621 0.050086
9.62108 8.76459 6.88303 -0.002906 -0.002161 -0.026837
8.25652 6.38881 6.80918 -0.052950 -0.073857 0.042310
6.84973 8.76432 6.88416 -0.000726 -0.010779 -0.029200
11.00723 6.35970 6.88164 0.002987 0.003867 -0.041945
8.28697 3.72044 9.34628 -1.984029 4.118256 -0.273612
8.12550 5.40807 8.76405 -0.531782 -0.692753 0.639368
5.55290 4.81439 9.51318 0.730676 0.204876 0.158883
4.68531 6.12273 9.47750 0.173534 0.445107 0.203119
7.64515 4.78359 9.42989 1.750252 -2.129650 -3.448807
4.67626 5.17254 9.31314 -0.976950 -0.575166 -0.343932
8.73114 3.62887 10.94778 2.741131 -1.564249 -1.006768
6.42007 4.89801 11.51618 0.811110 -0.255127 -0.564643
7.60223 4.04896 11.67901 -2.799796 0.230392 5.083595
-----------------------------------------------------------------------------------
total drift: -0.000367 0.000187 0.007900
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -452.5358434337 eV
energy without entropy= -452.5340571341 energy(sigma->0) = -452.53524800
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.375 0.214 7.202 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.203 7.792
8 0.376 0.214 7.202 7.792
9 0.375 0.214 7.202 7.792
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 7.202 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 7.836
19 0.365 0.273 7.198 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 7.198 7.836
24 0.366 0.274 7.196 7.835
25 0.366 0.274 7.198 7.837
26 0.365 0.273 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.836
29 0.366 0.274 7.197 7.836
30 0.365 0.273 7.197 7.835
31 0.365 0.273 7.198 7.836
32 0.366 0.273 7.196 7.835
33 0.366 0.275 7.192 7.833
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.193 7.835
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.198 7.835
38 0.364 0.271 7.198 7.834
39 0.365 0.273 7.198 7.836
40 0.365 0.273 7.198 7.836
41 0.367 0.274 7.198 7.839
42 0.366 0.274 7.197 7.838
43 0.367 0.275 7.198 7.840
44 0.366 0.274 7.198 7.839
45 0.366 0.273 7.201 7.841
46 0.366 0.274 7.197 7.837
47 0.366 0.274 7.194 7.834
48 0.365 0.273 7.199 7.837
49 0.365 0.215 7.213 7.793
50 0.374 0.213 7.206 7.794
51 0.364 0.212 7.207 7.784
52 0.375 0.215 7.204 7.795
53 0.368 0.215 7.213 7.797
54 0.375 0.214 7.205 7.793
55 0.377 0.216 7.207 7.800
56 0.376 0.215 7.201 7.793
57 0.375 0.215 7.203 7.793
58 0.376 0.215 7.203 7.794
59 0.375 0.215 7.202 7.792
60 0.376 0.217 7.211 7.804
61 0.377 0.217 7.200 7.794
62 0.383 0.226 7.218 7.826
63 0.375 0.214 7.203 7.793
64 0.375 0.215 7.203 7.794
65 0.867 0.369 0.187 1.423
66 1.124 0.620 0.308 2.053
67 1.176 0.670 0.362 2.208
68 1.191 0.647 0.361 2.198
69 0.153 0.623 0.000 0.776
70 0.147 0.643 0.000 0.789
71 0.156 0.631 0.000 0.787
72 0.157 0.619 0.000 0.776
73 0.525 0.686 0.127 1.339
--------------------------------------------------
tot 29.18 21.13 462.20 512.52
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): 5868.762
User time (sec): 4697.610
System time (sec): 1171.153
Elapsed time (sec): 5877.777
Maximum memory used (kb): 212784.
Average memory used (kb): N/A
Minor page faults: 190007
Major page faults: 7
Voluntary context switches: 3726