iterations/neb1_max2_image02_iter34_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 2024.09.30 06:32:27
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- 10 2.77 3 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.80 25 2.80
19 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 16 2.77 6 2.77 1 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 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.80
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.79 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 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 15 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.000- 9 2.77 4 2.77 16 2.77 10 2.77 3 2.77 14 2.78 26 2.80 27 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 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 11 2.77 8 2.77 13 2.77 14 2.77 16 2.77 31 2.80 22 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.745 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 30 2.77 28 2.77 20 2.77
18 2.77 1 2.80 11 2.80 10 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 24 2.77 29 2.77 17 2.77 25 2.77 44 2.77
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.76 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 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 36 2.77 24 2.77 28 2.77 18 2.77 22 2.77 27 2.77 17 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 38 2.77 19 2.77 39 2.77 30 2.77 23 2.77 17 2.77 37 2.77 31 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 27 2.76 35 2.77 31 2.77 39 2.77 20 2.77 23 2.77 24 2.77
21 2.77 15 2.80 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.75 24 2.77 21 2.77 22 2.77 19 2.77 39 2.77 32 2.77 46 2.78
26 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 2.77 20 2.77 18 2.77 46 2.77 22 2.77 29 2.78
32 2.78 8 2.80 6 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.75 41 2.76 31 2.77 27 2.77 42 2.77 18 2.77 26 2.77 29 2.77
19 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.079- 43 2.75 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.77 47 2.78
23 2.78 4 2.79 3 2.80 12 2.80
27 0.245 0.496 0.079- 43 2.75 34 2.76 22 2.76 31 2.77 20 2.77 28 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.76 20 2.77 32 2.77 40 2.77 17 2.77 26 2.77 27 2.77 30 2.77
47 2.77 9 2.79 10 2.80 12 2.80
29 0.745 0.246 0.080- 42 2.75 44 2.76 30 2.77 31 2.77 32 2.77 18 2.77 25 2.77 24 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 17 2.77 48 2.77 31 2.77 28 2.77
32 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.76 33 2.76 22 2.77 25 2.77 27 2.77 30 2.77 29 2.77 21 2.77
37 2.78 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 47 2.76 46 2.76 48 2.77 26 2.77 28 2.77 29 2.77 30 2.77 23 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.329 0.329 0.158- 49 2.76 22 2.76 31 2.76 37 2.77 43 2.77 39 2.77 42 2.77 34 2.78
35 2.78 27 2.78 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 2.78 47 2.78 40 2.78
43 2.78 53 2.78 51 2.80 55 2.80
35 0.078 0.329 0.158- 24 2.76 22 2.77 39 2.77 44 2.77 51 2.77 46 2.77 34 2.77 36 2.77
33 2.78 20 2.78 58 2.80 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 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 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 42 2.77 38 2.77 21 2.77 39 2.77 48 2.77
31 2.78 52 2.80 50 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 37 2.77 40 2.77 41 2.77 45 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 21 2.77 22 2.77 33 2.77 37 2.77 46 2.77 38 2.77
23 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.78
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 62 2.75 18 2.75 36 2.76 19 2.76 25 2.76 38 2.77 42 2.77 43 2.78
44 2.78 60 2.79 45 2.79 64 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.77 37 2.77 33 2.77 44 2.77 25 2.77 41 2.77
43 2.78 49 2.78 60 2.79 52 2.82
43 0.328 0.579 0.156- 25 2.75 26 2.75 27 2.75 33 2.77 47 2.77 41 2.78 42 2.78 62 2.78
34 2.78 45 2.79 53 2.79 49 2.80
44 0.829 0.328 0.157- 24 2.76 46 2.76 29 2.76 48 2.77 35 2.77 60 2.77 36 2.77 42 2.77
18 2.77 41 2.78 58 2.80 59 2.81
45 0.327 0.831 0.157- 62 2.74 23 2.75 46 2.76 39 2.76 19 2.76 26 2.76 47 2.77 38 2.77
43 2.79 41 2.79 61 2.82 63 2.82
46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 24 2.77 39 2.77 47 2.77
23 2.78 57 2.80 63 2.80 59 2.80
47 0.078 0.829 0.158- 53 2.76 32 2.76 48 2.77 45 2.77 40 2.77 43 2.77 46 2.77 28 2.77
26 2.78 34 2.78 63 2.80 54 2.81
48 0.828 0.079 0.158- 32 2.77 44 2.77 40 2.77 42 2.77 47 2.77 46 2.77 30 2.77 37 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.412 0.411 0.235- 66 2.73 33 2.76 52 2.77 50 2.77 42 2.78 53 2.79 51 2.79 60 2.80
43 2.80 62 2.83
50 0.412 0.161 0.237- 61 2.76 56 2.76 57 2.77 49 2.77 52 2.78 51 2.78 39 2.80 37 2.80
33 2.81
51 0.160 0.411 0.236- 58 2.76 57 2.77 35 2.77 55 2.78 50 2.78 49 2.79 33 2.79 53 2.79
34 2.80
52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.78 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 34 2.78 49 2.79 55 2.79 43 2.79 51 2.79
62 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 0.909 0.663 0.236- 64 2.75 56 2.76 54 2.77 58 2.77 40 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 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.81
40 2.81
57 0.161 0.161 0.237- 63 2.76 61 2.77 51 2.77 59 2.77 50 2.77 58 2.78 46 2.80 39 2.80
35 2.81
58 0.911 0.412 0.237- 60 2.74 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.80 35 2.80
36 2.81
59 0.912 0.162 0.237- 60 2.76 63 2.77 57 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.80
44 2.81
60 0.664 0.411 0.236- 58 2.74 59 2.76 64 2.77 66 2.77 44 2.77 52 2.78 42 2.79 41 2.79
49 2.80 62 2.81
61 0.411 0.913 0.237- 62 2.73 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80
45 2.82
62 0.412 0.666 0.234- 66 2.12 61 2.73 45 2.74 64 2.75 41 2.75 63 2.75 43 2.78 53 2.80
60 2.81 49 2.83
63 0.161 0.912 0.237- 62 2.75 57 2.76 59 2.77 61 2.77 53 2.77 54 2.78 46 2.80 47 2.80
45 2.82
64 0.661 0.662 0.237- 62 2.75 55 2.75 60 2.77 56 2.77 58 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.533 0.417 0.322- 69 1.01 66 1.59
66 0.456 0.567 0.299- 69 1.04 65 1.59 62 2.12 49 2.73 60 2.77
67 0.248 0.508 0.329- 70 0.99 68 1.55
68 0.103 0.641 0.328- 70 0.98 67 1.55
69 0.436 0.497 0.316- 65 1.01 66 1.04
70 0.151 0.542 0.320- 68 0.98 67 0.99
71 0.599 0.352 0.382-
72 0.344 0.481 0.394-
73 0.483 0.435 0.413-
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)
0.660908730 0.663026160 0.000622310
0.411095650 0.913012460 0.000521490
0.411010560 0.663097350 0.000522530
0.160824410 0.913083950 0.000781450
0.910960460 0.412879080 0.000655790
0.911228610 0.162681160 0.001008770
0.661139740 0.412841420 0.000656180
0.161063550 0.163092540 0.000774880
0.910935430 0.913001460 0.000955740
0.910650620 0.663158780 0.000521120
0.660921360 0.912894130 0.000756910
0.160858190 0.663071640 0.000453850
0.661114850 0.162666310 0.000865960
0.411164880 0.412781960 0.000559930
0.411108340 0.162786910 0.000894500
0.161014890 0.412850400 0.000536670
0.744517860 0.745844330 0.079737790
0.744856620 0.495599700 0.079594430
0.494606790 0.746161240 0.079524610
0.994613070 0.495848170 0.079442130
0.494687050 0.995838310 0.079920100
0.244938890 0.246258390 0.079954230
0.244603120 0.996432200 0.079581870
0.995069070 0.245855050 0.079938980
0.494659250 0.495796650 0.079364050
0.244447300 0.745896230 0.079440880
0.244623500 0.495762840 0.079312720
0.994568290 0.745689780 0.079618340
0.744839700 0.245538050 0.079818310
0.744489490 0.995797800 0.080012120
0.494635370 0.245897480 0.079846630
0.994840300 0.995461970 0.080200110
0.328646850 0.328760850 0.157602730
0.077825170 0.578573540 0.156710720
0.078262320 0.328608310 0.157584730
0.828049530 0.578292730 0.157198110
0.578109870 0.078872880 0.157837620
0.577992270 0.829018530 0.157571730
0.327917680 0.079231000 0.157690530
0.827794280 0.829396150 0.157463150
0.578839920 0.578585630 0.156820780
0.578828280 0.328368880 0.157117610
0.328285040 0.578807290 0.156459060
0.829176790 0.327741610 0.157344030
0.327048680 0.830895840 0.156687160
0.078012610 0.078982090 0.157780970
0.078138050 0.828801250 0.157592100
0.828285740 0.078685690 0.157887850
0.411679970 0.411051940 0.235284090
0.411720180 0.160888360 0.237017100
0.160010090 0.411431340 0.235761780
0.661923130 0.161424150 0.236920630
0.160813940 0.662791860 0.234978180
0.911031400 0.912033510 0.237119050
0.909487430 0.662720570 0.235544270
0.661141670 0.912173190 0.236987680
0.161340570 0.161314090 0.236970780
0.911016140 0.411726170 0.236653800
0.911563680 0.161509940 0.237095050
0.663745400 0.411252880 0.235511020
0.411338710 0.912505560 0.236730960
0.411525410 0.666033760 0.233684290
0.161439760 0.912418400 0.236829570
0.661479500 0.662104450 0.236590970
0.533090470 0.417360860 0.321879560
0.456034540 0.566973010 0.298687220
0.248491810 0.507807990 0.328535450
0.102819470 0.640586370 0.327890890
0.435668670 0.497358780 0.315972310
0.150868800 0.541828010 0.319604370
0.598740480 0.352029930 0.382241760
0.343985490 0.481428410 0.394496500
0.482998400 0.435339700 0.413049830
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)
0.66090873 0.66302616 0.00062231
0.41109565 0.91301246 0.00052149
0.41101056 0.66309735 0.00052253
0.16082441 0.91308395 0.00078145
0.91096046 0.41287908 0.00065579
0.91122861 0.16268116 0.00100877
0.66113974 0.41284142 0.00065618
0.16106355 0.16309254 0.00077488
0.91093543 0.91300146 0.00095574
0.91065062 0.66315878 0.00052112
0.66092136 0.91289413 0.00075691
0.16085819 0.66307164 0.00045385
0.66111485 0.16266631 0.00086596
0.41116488 0.41278196 0.00055993
0.41110834 0.16278691 0.00089450
0.16101489 0.41285040 0.00053667
0.74451786 0.74584433 0.07973779
0.74485662 0.49559970 0.07959443
0.49460679 0.74616124 0.07952461
0.99461307 0.49584817 0.07944213
0.49468705 0.99583831 0.07992010
0.24493889 0.24625839 0.07995423
0.24460312 0.99643220 0.07958187
0.99506907 0.24585505 0.07993898
0.49465925 0.49579665 0.07936405
0.24444730 0.74589623 0.07944088
0.24462350 0.49576284 0.07931272
0.99456829 0.74568978 0.07961834
0.74483970 0.24553805 0.07981831
0.74448949 0.99579780 0.08001212
0.49463537 0.24589748 0.07984663
0.99484030 0.99546197 0.08020011
0.32864685 0.32876085 0.15760273
0.07782517 0.57857354 0.15671072
0.07826232 0.32860831 0.15758473
0.82804953 0.57829273 0.15719811
0.57810987 0.07887288 0.15783762
0.57799227 0.82901853 0.15757173
0.32791768 0.07923100 0.15769053
0.82779428 0.82939615 0.15746315
0.57883992 0.57858563 0.15682078
0.57882828 0.32836888 0.15711761
0.32828504 0.57880729 0.15645906
0.82917679 0.32774161 0.15734403
0.32704868 0.83089584 0.15668716
0.07801261 0.07898209 0.15778097
0.07813805 0.82880125 0.15759210
0.82828574 0.07868569 0.15788785
0.41167997 0.41105194 0.23528409
0.41172018 0.16088836 0.23701710
0.16001009 0.41143134 0.23576178
0.66192313 0.16142415 0.23692063
0.16081394 0.66279186 0.23497818
0.91103140 0.91203351 0.23711905
0.90948743 0.66272057 0.23554427
0.66114167 0.91217319 0.23698768
0.16134057 0.16131409 0.23697078
0.91101614 0.41172617 0.23665380
0.91156368 0.16150994 0.23709505
0.66374540 0.41125288 0.23551102
0.41133871 0.91250556 0.23673096
0.41152541 0.66603376 0.23368429
0.16143976 0.91241840 0.23682957
0.66147950 0.66210445 0.23659097
0.53309047 0.41736086 0.32187956
0.45603454 0.56697301 0.29868722
0.24849181 0.50780799 0.32853545
0.10281947 0.64058637 0.32789089
0.43566867 0.49735878 0.31597231
0.15086880 0.54182801 0.31960437
0.59874048 0.35202993 0.38224176
0.34398549 0.48142841 0.39449650
0.48299840 0.43533970 0.41304983
position of ions in cartesian coordinates (Angst):
11.00288026 6.36606984 0.01807961
9.61901422 8.76632240 0.01515054
8.23267910 6.36675337 0.01518076
6.84467853 8.76700882 0.02270301
12.38850092 3.96427353 0.01905228
11.00451440 1.56198909 0.02930720
9.61855504 3.96391194 0.01906361
2.68979054 1.56593897 0.02251213
15.16062644 8.76621679 0.02776655
13.77247857 6.36734319 0.01513979
12.38815070 8.76518626 0.02199006
5.45912250 6.36650651 0.01318544
8.23144606 1.56184650 0.02515823
6.84677938 3.96334103 0.01626732
5.46031765 1.56300445 0.02598738
4.07377107 3.96399816 0.01559156
12.38894457 7.16125151 2.31657511
11.00548196 4.75851858 2.31241016
9.61996253 7.16429434 2.31038172
13.77588390 4.76090427 2.30798548
11.00492453 9.56157782 2.32187166
4.08073364 2.36445891 2.32286322
8.23556143 9.56728008 2.31204526
12.39511536 2.36058622 2.32242017
8.23266075 4.76040960 2.30571706
6.84500044 7.16174983 2.30794916
5.46035220 4.76008497 2.30422580
15.16037171 7.15976760 2.31310480
9.61909031 2.35754253 2.31891441
13.77423441 9.56118886 2.32454506
6.84709263 2.36099361 2.31973718
16.54798692 9.55796438 2.33000662
5.46614355 3.15660928 4.57873942
4.07013286 5.55519493 4.55282437
2.68930993 3.15514466 4.57821647
12.38623798 5.55249872 4.56698423
6.84667360 0.75730083 4.58556354
11.00376411 7.95985163 4.57783879
4.07480325 0.76073933 4.58129022
13.77538711 7.96347736 4.57468428
9.62489985 5.55531101 4.55602188
8.23770695 3.15284577 4.56464551
6.84825194 5.55743929 4.54551304
11.00981838 3.14682301 4.57122356
8.23198463 7.97787669 4.55213990
1.30275114 0.75834942 4.58391772
5.46072633 7.95776540 4.57843059
9.61931055 0.75550352 4.58702284
6.84289985 3.94673018 6.83557028
5.45657655 1.54477545 6.88591840
4.05476447 3.95037300 6.84944832
8.23352153 1.54991986 6.88311571
5.45708096 6.36382020 6.82668285
15.15632467 8.75692298 6.88888029
13.75715320 6.36313570 6.84312913
12.38659676 8.75826412 6.88506368
2.68300309 1.54886311 6.88457269
12.38272714 3.95320382 6.87536366
11.00173669 1.55074357 6.88818303
9.63863774 3.94865951 6.84216314
9.61889902 8.76145539 6.87760534
8.25466503 6.39494742 6.78909223
6.84781141 8.76061852 6.88047020
11.00409888 6.35722000 6.87353829
8.22393899 4.00730551 9.35137753
8.19899503 5.44381202 8.67758412
5.57001144 4.87573692 9.54474719
4.69100711 6.15061337 9.52602117
7.58729773 4.77540845 9.17975767
4.67626323 5.20238138 9.28527778
8.58963533 3.38002820 11.10504503
6.48250637 4.62245242 11.46107478
7.76823805 4.17992999 12.00009376
--------------------------------------------------------------------------------------------------------
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 4622 (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) : 0.4222773E+04 (-0.2538179E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14414.508045
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003025 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65531722
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403463.30933197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.57763444
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00167204
eigenvalues EBANDS = 2469.43664028
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4222.77322670 eV
energy without entropy = 4222.77155466 energy(sigma->0) = 4222.77266936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10976
total energy-change (2. order) :-0.4326612E+04 (-0.3922923E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14414.508045
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003025 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65531722
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403463.30933197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.57763444
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00302736
eigenvalues EBANDS = -1857.17667221
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.83873047 eV
energy without entropy = -103.84175783 energy(sigma->0) = -103.83973959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3234906E+03 (-0.3021261E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14414.508045
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003025 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65531722
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403463.30933197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.57763444
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00956060
eigenvalues EBANDS = -2180.67381047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.32933548 eV
energy without entropy = -427.33889609 energy(sigma->0) = -427.33252235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10760
total energy-change (2. order) :-0.8500305E+01 (-0.8400838E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14414.508045
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003025 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65531722
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403463.30933197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.57763444
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01113476
eigenvalues EBANDS = -2189.17568979
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.82964065 eV
energy without entropy = -435.84077541 energy(sigma->0) = -435.83335223
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11112
total energy-change (2. order) :-0.2937920E+00 (-0.2929475E+00)
number of electron 674.0000009 magnetization 69.8736250
augmentation part 188.3226132 magnetization 53.6023216
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14414.508045
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003025 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99295E+01 rms(broyden)= 0.99291E+01
rms(prec ) = 0.10006E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65531722
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403463.30933197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.57763444
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01122954
eigenvalues EBANDS = -2189.46957656
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.12343264 eV
energy without entropy = -436.13466218 energy(sigma->0) = -436.12717582
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9711
total energy-change (2. order) : 0.4682591E+02 (-0.1120019E+02)
number of electron 674.0000009 magnetization 67.2387201
augmentation part 199.3212149 magnetization 50.5184805
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.812105 electrons x Angstroem
Tr[quadrupol] -14401.958974
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019294 eV
added-field ion interaction 11.696841 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73653E+01 rms(broyden)= 0.73645E+01
rms(prec ) = 0.79191E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8842
0.8842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.32983940
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -402632.46467566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97544972
PAW double counting = 52051.00259861 -50342.99119271
entropy T*S EENTRO = 0.01058096
eigenvalues EBANDS = -2899.71949311
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.29752181 eV
energy without entropy = -389.30810277 energy(sigma->0) = -389.30104880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11319
total energy-change (2. order) :-0.4212912E+03 (-0.4433296E+02)
number of electron 674.0000008 magnetization 65.7359226
augmentation part 181.1774879 magnetization 46.7931982
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -6.527378 electrons x Angstroem
Tr[quadrupol] -14407.448382
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.246482 eV
added-field ion interaction -347.193764 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15004E+02 rms(broyden)= 0.15004E+02
rms(prec ) = 0.20345E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5917
1.0391 0.1444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1005.21204636
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403416.00725201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.19976816
PAW double counting = 55829.29831280 -54153.00154023
entropy T*S EENTRO = 0.00442699
eigenvalues EBANDS = -2137.85381092
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -810.58867787 eV
energy without entropy = -810.59310486 energy(sigma->0) = -810.59015354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10019
total energy-change (2. order) : 0.3138675E+03 (-0.1162729E+02)
number of electron 674.0000009 magnetization 62.8371642
augmentation part 195.8076718 magnetization 50.7223629
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 2.370335 electrons x Angstroem
Tr[quadrupol] -14415.561696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.164372 eV
added-field ion interaction 104.862369 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91250E+01 rms(broyden)= 0.91247E+01
rms(prec ) = 0.10245E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6208
1.3816 0.3235 0.1572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1458.35028985
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403145.85495953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.07349824
PAW double counting = 57743.30533231 -56091.37514648
entropy T*S EENTRO = -0.00723944
eigenvalues EBANDS = -2522.77232237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.72117643 eV
energy without entropy = -496.71393698 energy(sigma->0) = -496.71876328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10159
total energy-change (2. order) : 0.7635117E+02 (-0.6576918E+01)
number of electron 674.0000009 magnetization 60.2125615
augmentation part 200.5500225 magnetization 49.8411284
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.277640 electrons x Angstroem
Tr[quadrupol] -14392.979430
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002255 eV
added-field ion interaction -8.969153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58207E+01 rms(broyden)= 0.58205E+01
rms(prec ) = 0.77706E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7112
1.6874 0.6701 0.3678 0.1193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.68088464
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -402511.80166912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.61894111
PAW double counting = 60589.27397104 -58968.19991419
entropy T*S EENTRO = -0.01574952
eigenvalues EBANDS = -2940.48584201
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.37000706 eV
energy without entropy = -420.35425754 energy(sigma->0) = -420.36475722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10336
total energy-change (2. order) : 0.2204219E+02 (-0.4116609E+01)
number of electron 674.0000009 magnetization 58.3410772
augmentation part 199.5981069 magnetization 44.4314280
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -2.851197 electrons x Angstroem
Tr[quadrupol] -14425.782529
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.237828 eV
added-field ion interaction -92.107731 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44202E+01 rms(broyden)= 0.44196E+01
rms(prec ) = 0.65197E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7009
1.7889 0.6269 0.6269 0.3390 0.1230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1261.30673348
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403308.75932857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16731591
PAW double counting = 61120.29484396 -59492.10412989
entropy T*S EENTRO = -0.01015169
eigenvalues EBANDS = -2047.78246732
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.32781313 eV
energy without entropy = -398.31766144 energy(sigma->0) = -398.32442923
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10375
total energy-change (2. order) : 0.1035143E+02 (-0.2560665E+01)
number of electron 674.0000009 magnetization 56.7195613
augmentation part 199.2316777 magnetization 40.1793250
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -1.301463 electrons x Angstroem
Tr[quadrupol] -14440.206533
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.049553 eV
added-field ion interaction -57.576035 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45200E+01 rms(broyden)= 0.45198E+01
rms(prec ) = 0.56442E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6677
2.0722 0.6691 0.4596 0.4596 0.1241 0.2219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.02670416
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403584.48717481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.54844398
PAW double counting = 61539.72806983 -59912.59262690
entropy T*S EENTRO = -0.01712478
eigenvalues EBANDS = -1798.74204875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.97638628 eV
energy without entropy = -387.95926151 energy(sigma->0) = -387.97067803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10020
total energy-change (2. order) : 0.1436321E+02 (-0.8099349E+00)
number of electron 674.0000009 magnetization 55.6221709
augmentation part 200.3204390 magnetization 39.0741424
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.555318 electrons x Angstroem
Tr[quadrupol] -14432.655509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009022 eV
added-field ion interaction -24.566995 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30608E+01 rms(broyden)= 0.30601E+01
rms(prec ) = 0.39144E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6397
2.0724 0.5598 0.5598 0.4437 0.4437 0.1235 0.2748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.07627593
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403389.80719480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.27031030
PAW double counting = 62194.27609025 -60575.81591825
entropy T*S EENTRO = -0.00146228
eigenvalues EBANDS = -2002.17064779
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.61317566 eV
energy without entropy = -373.61171338 energy(sigma->0) = -373.61268823
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10148
total energy-change (2. order) : 0.1151292E+00 (-0.3625489E+00)
number of electron 674.0000009 magnetization 54.9319958
augmentation part 200.8351059 magnetization 39.0970219
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.111507 electrons x Angstroem
Tr[quadrupol] -14425.392200
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000364 eV
added-field ion interaction -3.269523 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23267E+01 rms(broyden)= 0.23266E+01
rms(prec ) = 0.29696E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6072
2.0764 0.5074 0.5074 0.5058 0.5058 0.1237 0.3944 0.2365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.38240589
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403223.02403771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.42777812
PAW double counting = 62146.70718265 -60529.09409960
entropy T*S EENTRO = -0.00483966
eigenvalues EBANDS = -2186.45180710
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.49804641 eV
energy without entropy = -373.49320676 energy(sigma->0) = -373.49643320
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10133
total energy-change (2. order) : 0.1134498E+01 (-0.1419942E+00)
number of electron 674.0000009 magnetization 53.4367249
augmentation part 200.9450779 magnetization 37.6749381
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.004443 electrons x Angstroem
Tr[quadrupol] -14421.880445
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.170036 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15687E+01 rms(broyden)= 0.15686E+01
rms(prec ) = 0.18830E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6236
2.0860 0.7088 0.7088 0.5347 0.5347 0.4633 0.1236 0.2532 0.1991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.48225599
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403145.82349614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.99763899
PAW double counting = 62139.46177348 -60521.93925236
entropy T*S EENTRO = -0.01720611
eigenvalues EBANDS = -2264.08463358
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.36354875 eV
energy without entropy = -372.34634263 energy(sigma->0) = -372.35781338
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10458
total energy-change (2. order) :-0.3828460E+01 (-0.1477414E+00)
number of electron 674.0000009 magnetization 51.7293627
augmentation part 201.0869746 magnetization 36.1371194
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.219584 electrons x Angstroem
Tr[quadrupol] -14415.507977
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001411 eV
added-field ion interaction 6.438502 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11707E+01 rms(broyden)= 0.11706E+01
rms(prec ) = 0.12147E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6315
2.0831 0.9133 0.9133 0.5585 0.5585 0.1236 0.3720 0.3285 0.2548 0.2096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.08938435
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403020.40363991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.29784175
PAW double counting = 62154.05178914 -60536.57720198
entropy T*S EENTRO = -0.01163558
eigenvalues EBANDS = -2396.19791797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.19200920 eV
energy without entropy = -376.18037363 energy(sigma->0) = -376.18813068
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10381
total energy-change (2. order) :-0.4966784E+01 (-0.1160789E+00)
number of electron 674.0000009 magnetization 48.6811101
augmentation part 201.1177740 magnetization 33.3163958
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.395078 electrons x Angstroem
Tr[quadrupol] -14412.362625
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004566 eV
added-field ion interaction 21.014337 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11523E+01 rms(broyden)= 0.11523E+01
rms(prec ) = 0.13135E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6694
2.0214 1.1778 1.1778 0.6297 0.6297 0.4095 0.4095 0.1236 0.3274 0.2662
0.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.66206311
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -402955.89995430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.07267849
PAW double counting = 62144.96348124 -60526.69358632
entropy T*S EENTRO = -0.00665368
eigenvalues EBANDS = -2477.81619257
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.15879306 eV
energy without entropy = -381.15213938 energy(sigma->0) = -381.15657517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11478
total energy-change (2. order) :-0.6712475E+01 (-0.2418441E+00)
number of electron 674.0000009 magnetization 46.0643794
augmentation part 200.7699024 magnetization 31.5593410
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.556241 electrons x Angstroem
Tr[quadrupol] -14411.515187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009052 eV
added-field ion interaction 37.884805 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10516E+01 rms(broyden)= 0.10515E+01
rms(prec ) = 0.11557E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6809
1.7859 1.7859 0.9853 0.6617 0.6617 0.7061 0.3815 0.3815 0.1236 0.2711
0.2360 0.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.52804607
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -402948.47793335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.27280969
PAW double counting = 62089.18652286 -60468.43041630
entropy T*S EENTRO = -0.00231460
eigenvalues EBANDS = -2507.50735361
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.87126825 eV
energy without entropy = -387.86895365 energy(sigma->0) = -387.87049671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10840
total energy-change (2. order) :-0.3633655E+01 (-0.1261194E+00)
number of electron 674.0000009 magnetization 44.4690984
augmentation part 200.5809978 magnetization 30.4307087
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.676865 electrons x Angstroem
Tr[quadrupol] -14410.962941
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013403 eV
added-field ion interaction 46.100276 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72936E+00 rms(broyden)= 0.72934E+00
rms(prec ) = 0.77838E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6825
1.9478 1.9478 0.8382 0.8382 0.6661 0.6661 0.4129 0.4129 0.1236 0.3334
0.2483 0.2483 0.1888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.73916546
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -402947.52499351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.98178316
PAW double counting = 62061.37392500 -60439.32299476
entropy T*S EENTRO = -0.00842146
eigenvalues EBANDS = -2519.30275848
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.50492360 eV
energy without entropy = -391.49650215 energy(sigma->0) = -391.50211645
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10272
total energy-change (2. order) :-0.2517140E+01 (-0.3794304E-01)
number of electron 674.0000009 magnetization 42.3448284
augmentation part 200.5544146 magnetization 28.7997274
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.687206 electrons x Angstroem
Tr[quadrupol] -14410.434359
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013816 eV
added-field ion interaction 46.804627 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71481E+00 rms(broyden)= 0.71481E+00
rms(prec ) = 0.80315E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6899
2.0782 2.0782 0.7066 0.7066 0.7410 0.7410 0.5037 0.5037 0.4883 0.1236
0.3053 0.2648 0.2290 0.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.44310365
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -402940.66720382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.09067362
PAW double counting = 62062.70818194 -60440.66187886
entropy T*S EENTRO = -0.01190521
eigenvalues EBANDS = -2527.48240599
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.02206369 eV
energy without entropy = -394.01015849 energy(sigma->0) = -394.01809529
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11102
total energy-change (2. order) :-0.2809047E+01 (-0.5535930E-01)
number of electron 674.0000009 magnetization 39.0357925
augmentation part 200.5217270 magnetization 26.2561542
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.653698 electrons x Angstroem
Tr[quadrupol] -14410.403329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012502 eV
added-field ion interaction 44.522470 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74146E+00 rms(broyden)= 0.74145E+00
rms(prec ) = 0.86174E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7235
2.2662 2.2662 1.0314 1.0314 0.6420 0.6420 0.7227 0.4174 0.4174 0.1236
0.3647 0.2696 0.1886 0.2470 0.2214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.16226083
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -402944.89727709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.02312145
PAW double counting = 62045.22346120 -60423.07277298
entropy T*S EENTRO = -0.01298008
eigenvalues EBANDS = -2521.81629480
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.83111048 eV
energy without entropy = -396.81813040 energy(sigma->0) = -396.82678378
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12015
total energy-change (2. order) :-0.3293124E+01 (-0.1054713E+00)
number of electron 674.0000009 magnetization 34.3331295
augmentation part 200.4568716 magnetization 22.7185807
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.582155 electrons x Angstroem
Tr[quadrupol] -14411.057141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009915 eV
added-field ion interaction 36.175892 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66017E+00 rms(broyden)= 0.66016E+00
rms(prec ) = 0.75957E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7662
2.5622 2.5622 1.2152 1.2152 0.6409 0.6409 0.6610 0.6188 0.4075 0.4075
0.1236 0.3138 0.2572 0.2395 0.1888 0.2042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.81826922
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -402967.84770483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.58760991
PAW double counting = 61990.64064239 -60368.00118302
entropy T*S EENTRO = -0.01911951
eigenvalues EBANDS = -2491.86211925
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.12423410 eV
energy without entropy = -400.10511459 energy(sigma->0) = -400.11786093
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12637
total energy-change (2. order) :-0.3737837E+01 (-0.1665768E+00)
number of electron 674.0000009 magnetization 28.2600917
augmentation part 200.2899031 magnetization 18.2248789
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.414105 electrons x Angstroem
Tr[quadrupol] -14412.635810
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005017 eV
added-field ion interaction 18.319783 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51145E+00 rms(broyden)= 0.51143E+00
rms(prec ) = 0.56772E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8674
4.3976 2.2491 1.3644 1.3644 0.6506 0.6506 0.7602 0.7602 0.4210 0.4210
0.3994 0.1236 0.3006 0.2608 0.2344 0.1892 0.1980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.96705876
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403014.16389656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.78667722
PAW double counting = 61904.28896816 -60280.88089810
entropy T*S EENTRO = -0.01469765
eigenvalues EBANDS = -2429.40465441
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.86207160 eV
energy without entropy = -403.84737395 energy(sigma->0) = -403.85717238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13080
total energy-change (2. order) :-0.4420998E+01 (-0.2155828E+00)
number of electron 674.0000009 magnetization 25.4622190
augmentation part 200.0634683 magnetization 17.8052150
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.085886 electrons x Angstroem
Tr[quadrupol] -14415.569509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000216 eV
added-field ion interaction 3.799532 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63116E+00 rms(broyden)= 0.63114E+00
rms(prec ) = 0.73482E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8798
5.0473 2.3148 1.4159 1.4159 0.6565 0.6565 0.7409 0.7409 0.4603 0.4184
0.4184 0.1236 0.2991 0.2685 0.2356 0.2356 0.1887 0.1997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.45160834
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403077.72361598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.36902675
PAW double counting = 61809.42349174 -60185.66110121
entropy T*S EENTRO = -0.02542701
eigenvalues EBANDS = -2352.67642349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.28306986 eV
energy without entropy = -408.25764285 energy(sigma->0) = -408.27459419
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11681
total energy-change (2. order) :-0.1348870E+01 (-0.4848840E-01)
number of electron 674.0000009 magnetization 24.5101021
augmentation part 199.9595942 magnetization 18.1243448
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.129427 electrons x Angstroem
Tr[quadrupol] -14417.568966
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000490 eV
added-field ion interaction -4.953449 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62858E+00 rms(broyden)= 0.62858E+00
rms(prec ) = 0.74651E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8390
5.0836 2.3277 1.4219 1.4219 0.6575 0.6575 0.7346 0.7346 0.4625 0.4182
0.4182 0.1236 0.2973 0.2692 0.2324 0.2324 0.1886 0.2005 0.0581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.69835330
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403115.83924407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.32211419
PAW double counting = 61742.54178117 -60118.52271137
entropy T*S EENTRO = -0.02346165
eigenvalues EBANDS = -2306.36814211
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.63193956 eV
energy without entropy = -409.60847791 energy(sigma->0) = -409.62411901
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10615
total energy-change (2. order) :-0.3282891E+00 (-0.8143601E-02)
number of electron 674.0000009 magnetization 24.3116208
augmentation part 199.7336404 magnetization 17.8931855
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.215426 electrons x Angstroem
Tr[quadrupol] -14418.489311
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001358 eV
added-field ion interaction -7.602067 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67952E+00 rms(broyden)= 0.67914E+00
rms(prec ) = 0.81085E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7970
5.0836 2.3279 1.4219 1.4219 0.6575 0.6575 0.7345 0.7345 0.4625 0.4182
0.4182 0.1236 0.2972 0.2692 0.2324 0.2324 0.1886 0.2005 0.0027 0.0559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.04886736
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403131.24282674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.08900968
PAW double counting = 61714.35905377 -60090.22858631
entropy T*S EENTRO = -0.03129654
eigenvalues EBANDS = -2288.51382090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.96022869 eV
energy without entropy = -409.92893215 energy(sigma->0) = -409.94979651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10618
total energy-change (2. order) : 0.5026864E-01 (-0.2897745E-02)
number of electron 674.0000009 magnetization 20.9017928
augmentation part 199.8643865 magnetization 14.8158371
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.206966 electrons x Angstroem
Tr[quadrupol] -14418.360676
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001253 eV
added-field ion interaction -7.303552 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62011E+00 rms(broyden)= 0.62005E+00
rms(prec ) = 0.74284E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8356
5.4149 2.3129 1.4565 1.4565 0.7306 0.7306 0.6477 0.6477 0.6280 0.6280
0.4186 0.4186 0.4036 0.3038 0.1236 0.2604 0.2351 0.2217 0.1889 0.1982
0.1221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.34748735
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403126.29969803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.18055506
PAW double counting = 61700.41993422 -60076.23872747
entropy T*S EENTRO = -0.02799391
eigenvalues EBANDS = -2293.85088826
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.90996006 eV
energy without entropy = -409.88196615 energy(sigma->0) = -409.90062875
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13804
total energy-change (2. order) :-0.1617816E+01 (-0.4554039E-01)
number of electron 674.0000009 magnetization 19.7540980
augmentation part 199.5684486 magnetization 14.6482130
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.373114 electrons x Angstroem
Tr[quadrupol] -14420.545994
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004073 eV
added-field ion interaction -8.713706 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81030E+00 rms(broyden)= 0.80965E+00
rms(prec ) = 0.95334E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8288
5.5129 2.3016 1.4719 1.4719 0.8056 0.8056 0.7463 0.7463 0.6471 0.6471
0.4187 0.4187 0.4144 0.3024 0.1236 0.2644 0.2374 0.2374 0.1888 0.1988
0.1360 0.1360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.93451401
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403149.93273648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.94532725
PAW double counting = 61637.20105053 -60013.09421294
entropy T*S EENTRO = -0.01638701
eigenvalues EBANDS = -2269.12470291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.52777655 eV
energy without entropy = -411.51138955 energy(sigma->0) = -411.52231422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11417
total energy-change (2. order) :-0.1380559E+00 (-0.6641790E-02)
number of electron 674.0000009 magnetization 19.1932651
augmentation part 199.6366322 magnetization 14.7216447
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.356684 electrons x Angstroem
Tr[quadrupol] -14420.545352
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003722 eV
added-field ion interaction -6.201574 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74921E+00 rms(broyden)= 0.74921E+00
rms(prec ) = 0.88842E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7958
5.5189 2.3029 1.4733 1.4733 0.8172 0.8172 0.7463 0.7463 0.6475 0.6475
0.4187 0.4187 0.4151 0.3023 0.1236 0.2642 0.2367 0.2367 0.1888 0.1989
0.1302 0.1302 0.0477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.44699679
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403140.83362217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.76241967
PAW double counting = 61627.14936217 -60003.14537986
entropy T*S EENTRO = -0.01462952
eigenvalues EBANDS = -2280.59035048
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.66583242 eV
energy without entropy = -411.65120289 energy(sigma->0) = -411.66095591
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10465
total energy-change (2. order) :-0.1313098E+00 (-0.1343642E-02)
number of electron 674.0000009 magnetization 20.1931866
augmentation part 199.8797391 magnetization 16.5233446
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.353199 electrons x Angstroem
Tr[quadrupol] -14420.642948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003650 eV
added-field ion interaction -5.087164 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62523E+00 rms(broyden)= 0.62461E+00
rms(prec ) = 0.72803E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8167
5.5367 2.2671 1.4604 1.4604 0.8708 0.8730 0.8730 0.7579 0.7579 0.6464
0.6464 0.4189 0.4189 0.4467 0.1236 0.3111 0.2641 0.2641 0.2484 0.2372
0.1887 0.1968 0.1968 0.1347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.56147890
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403138.29476823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.62937222
PAW double counting = 61620.55139869 -59996.52574415
entropy T*S EENTRO = -0.01532911
eigenvalues EBANDS = -2284.26292152
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.79714223 eV
energy without entropy = -411.78181312 energy(sigma->0) = -411.79203252
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10957
total energy-change (2. order) :-0.8368279E-01 (-0.1830947E-02)
number of electron 674.0000009 magnetization 20.9006353
augmentation part 199.9745031 magnetization 16.9714423
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.305554 electrons x Angstroem
Tr[quadrupol] -14419.910299
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002731 eV
added-field ion interaction -5.312587 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66920E+00 rms(broyden)= 0.66905E+00
rms(prec ) = 0.77877E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7873
5.5326 2.2676 1.4601 1.4601 0.9227 0.8785 0.8785 0.7579 0.7579 0.6465
0.6465 0.4481 0.4189 0.4189 0.3108 0.1236 0.2642 0.2642 0.2507 0.2367
0.1887 0.1968 0.1968 0.1346 0.0196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.33697450
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403128.95976213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.55734952
PAW double counting = 61635.96461529 -60012.02146764
entropy T*S EENTRO = -0.01151521
eigenvalues EBANDS = -2293.30639032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.88082501 eV
energy without entropy = -411.86930981 energy(sigma->0) = -411.87698661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10573
total energy-change (2. order) : 0.1463260E+00 (-0.1012116E-02)
number of electron 674.0000009 magnetization 19.2968211
augmentation part 199.9976442 magnetization 15.0695176
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.265321 electrons x Angstroem
Tr[quadrupol] -14419.390284
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002059 eV
added-field ion interaction -5.404699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67421E+00 rms(broyden)= 0.67419E+00
rms(prec ) = 0.78448E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8307
5.7966 2.2102 1.4767 1.4767 1.3371 1.3371 0.7501 0.7501 0.7695 0.7695
0.6402 0.6402 0.4188 0.4188 0.4515 0.3324 0.1236 0.2775 0.2775 0.2449
0.2367 0.1978 0.1896 0.1869 0.1435 0.1435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.24553385
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403121.50472326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.71034995
PAW double counting = 61641.88058119 -60017.94344872
entropy T*S EENTRO = -0.01280655
eigenvalues EBANDS = -2300.66935646
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.73449900 eV
energy without entropy = -411.72169245 energy(sigma->0) = -411.73023015
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11095
total energy-change (2. order) :-0.2067778E+00 (-0.1717954E-02)
number of electron 674.0000009 magnetization 15.0917182
augmentation part 199.7725291 magnetization 11.1038579
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.342509 electrons x Angstroem
Tr[quadrupol] -14420.458714
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003432 eV
added-field ion interaction -4.933198 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69734E+00 rms(broyden)= 0.69697E+00
rms(prec ) = 0.83198E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9191
6.6751 2.2906 2.2906 2.1569 1.4634 1.4634 0.7837 0.7837 0.7698 0.7698
0.6443 0.6443 0.5143 0.4151 0.4151 0.3523 0.3523 0.3053 0.1236 0.2621
0.2377 0.2377 0.1983 0.1890 0.1690 0.1690 0.1381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.71566211
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403135.92370438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.48370506
PAW double counting = 61637.87930588 -60014.02496617
entropy T*S EENTRO = -0.01559769
eigenvalues EBANDS = -2286.61505255
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.94127676 eV
energy without entropy = -411.92567907 energy(sigma->0) = -411.93607753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14824
total energy-change (2. order) :-0.4350400E+00 (-0.1361800E-01)
number of electron 674.0000009 magnetization 8.4146738
augmentation part 199.5703903 magnetization 5.5026954
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.396631 electrons x Angstroem
Tr[quadrupol] -14421.315166
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004602 eV
added-field ion interaction -24.647159 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74278E+00 rms(broyden)= 0.74234E+00
rms(prec ) = 0.86929E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0783
10.2905 2.9429 2.9429 2.0610 1.4261 1.4261 0.8260 0.8260 0.7639 0.7639
0.6449 0.6449 0.5929 0.5300 0.4152 0.4152 0.3664 0.3112 0.1236 0.2784
0.2644 0.2358 0.2358 0.1983 0.1890 0.1760 0.1630 0.1383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.00053139
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403155.14547229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.04133739
PAW double counting = 61626.65825709 -60002.97503060
entropy T*S EENTRO = 0.00502514
eigenvalues EBANDS = -2247.52033582
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.37631671 eV
energy without entropy = -412.38134185 energy(sigma->0) = -412.37799176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16062
total energy-change (2. order) :-0.8474526E+00 (-0.2844656E-01)
number of electron 674.0000009 magnetization 5.6289641
augmentation part 199.5974965 magnetization 3.7623773
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.577747 electrons x Angstroem
Tr[quadrupol] -14423.754325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009765 eV
added-field ion interaction -23.835432 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72497E+00 rms(broyden)= 0.72495E+00
rms(prec ) = 0.89842E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1256
12.7072 2.7568 2.7568 2.0456 1.4576 1.4576 0.7513 0.7513 0.7769 0.7769
0.7849 0.6490 0.6490 0.5068 0.4180 0.4180 0.4051 0.3402 0.2960 0.1236
0.2637 0.2401 0.2352 0.2104 0.1983 0.1890 0.1751 0.1633 0.1383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.80709501
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403170.83801046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.34990334
PAW double counting = 61602.80758305 -59979.46691860
entropy T*S EENTRO = 0.01332525
eigenvalues EBANDS = -2232.45611788
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.22376931 eV
energy without entropy = -413.23709455 energy(sigma->0) = -413.22821106
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14778
total energy-change (2. order) :-0.7220331E-01 (-0.8815027E-02)
number of electron 674.0000009 magnetization 7.8256063
augmentation part 199.6204699 magnetization 6.4340757
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.616773 electrons x Angstroem
Tr[quadrupol] -14423.987912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011129 eV
added-field ion interaction -42.007502 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65097E+00 rms(broyden)= 0.65097E+00
rms(prec ) = 0.81363E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1284
13.3005 2.5138 2.5138 2.1026 1.5727 1.5727 0.8197 0.8197 0.8190 0.8190
0.8010 0.6481 0.6481 0.5976 0.5976 0.4148 0.4148 0.3517 0.3252 0.2943
0.2636 0.1236 0.2375 0.2375 0.1983 0.1890 0.1771 0.1771 0.1637 0.1383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.63366157
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403175.88190282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.16312833
PAW double counting = 61592.91901379 -59969.85525089
entropy T*S EENTRO = 0.00974872
eigenvalues EBANDS = -2208.84374230
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.29597261 eV
energy without entropy = -413.30572133 energy(sigma->0) = -413.29922219
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15475
total energy-change (2. order) :-0.5328658E+00 (-0.1604069E-01)
number of electron 674.0000009 magnetization 4.9205951
augmentation part 199.6880786 magnetization 3.4031924
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.552810 electrons x Angstroem
Tr[quadrupol] -14423.820648
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008940 eV
added-field ion interaction -45.898011 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47076E+00 rms(broyden)= 0.47067E+00
rms(prec ) = 0.53173E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2285
16.3549 2.6599 2.6599 2.0777 1.6648 1.6648 1.0024 1.0024 0.8100 0.8100
0.6474 0.6474 0.7174 0.7174 0.5546 0.4171 0.4171 0.4140 0.3505 0.3056
0.2916 0.1236 0.2630 0.2370 0.2370 0.1983 0.1383 0.1890 0.1636 0.1730
0.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.74534134
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403178.44159998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.53289128
PAW double counting = 61593.36483079 -59970.30855073
entropy T*S EENTRO = 0.01281169
eigenvalues EBANDS = -2202.29393385
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.82883846 eV
energy without entropy = -413.84165016 energy(sigma->0) = -413.83310903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14892
total energy-change (2. order) :-0.1355540E+01 (-0.9995848E-02)
number of electron 674.0000009 magnetization 2.6377642
augmentation part 199.6858120 magnetization 1.3562076
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.716700 electrons x Angstroem
Tr[quadrupol] -14426.441894
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015027 eV
added-field ion interaction -38.121532 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44281E+00 rms(broyden)= 0.44279E+00
rms(prec ) = 0.49748E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2825
18.6174 2.6080 2.6080 1.9080 1.7671 1.7671 1.1421 1.1421 0.8180 0.8180
0.7310 0.7310 0.6488 0.6488 0.5438 0.5438 0.4162 0.4162 0.3700 0.3234
0.3025 0.1236 0.2731 0.2636 0.2370 0.2370 0.1983 0.1383 0.1890 0.1637
0.1732 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.51573355
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403187.62405447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.09912398
PAW double counting = 61583.76432025 -59961.25829767
entropy T*S EENTRO = 0.01383502
eigenvalues EBANDS = -2200.25440993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.18437827 eV
energy without entropy = -415.19821329 energy(sigma->0) = -415.18898994
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13117
total energy-change (2. order) :-0.2397107E+00 (-0.3479478E-02)
number of electron 674.0000009 magnetization 1.4576281
augmentation part 199.9372127 magnetization 1.0050651
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.741595 electrons x Angstroem
Tr[quadrupol] -14426.549293
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016089 eV
added-field ion interaction -50.508976 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19275E+00 rms(broyden)= 0.19143E+00
rms(prec ) = 0.21691E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3032
19.9947 2.5315 2.5315 1.8860 1.8860 1.7041 1.2740 1.2740 0.8109 0.8109
0.7662 0.7662 0.6496 0.6496 0.6050 0.4770 0.4770 0.4158 0.4158 0.3317
0.3317 0.1236 0.2870 0.2651 0.2378 0.2378 0.2313 0.1383 0.1983 0.1890
0.1635 0.1732 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.12722719
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403183.10456002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.68866396
PAW double counting = 61594.90301348 -59972.84564307
entropy T*S EENTRO = -0.00190767
eigenvalues EBANDS = -2191.75025380
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.42408896 eV
energy without entropy = -415.42218129 energy(sigma->0) = -415.42345307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11921
total energy-change (2. order) :-0.2961596E+00 (-0.1803441E-02)
number of electron 674.0000009 magnetization 0.6544610
augmentation part 200.1131437 magnetization 0.8025451
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.747746 electrons x Angstroem
Tr[quadrupol] -14426.474366
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016357 eV
added-field ion interaction -55.389903 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19809E+00 rms(broyden)= 0.19685E+00
rms(prec ) = 0.21498E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3212
21.1677 2.4979 2.4979 2.0247 2.0247 1.5863 1.3635 1.3635 0.8114 0.8114
0.7760 0.7760 0.6493 0.6493 0.6602 0.5433 0.5433 0.4148 0.4148 0.3475
0.3475 0.1236 0.2850 0.2850 0.2608 0.2371 0.2371 0.1383 0.1983 0.1890
0.1861 0.1637 0.1734 0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.24603246
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403175.98501170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.33091751
PAW double counting = 61608.97667624 -59987.15924541
entropy T*S EENTRO = 0.00389162
eigenvalues EBANDS = -2193.69288027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.72024856 eV
energy without entropy = -415.72414018 energy(sigma->0) = -415.72154577
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11879
total energy-change (2. order) :-0.1925516E+00 (-0.2156413E-02)
number of electron 674.0000009 magnetization 0.4552702
augmentation part 200.1210519 magnetization 0.7365812
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.755308 electrons x Angstroem
Tr[quadrupol] -14426.359384
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016690 eV
added-field ion interaction -58.203648 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18162E+00 rms(broyden)= 0.18157E+00
rms(prec ) = 0.20615E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3372
21.8946 2.5780 2.5780 2.1364 2.1364 1.5857 1.4368 1.4368 0.8163 0.8163
0.8134 0.8134 0.6472 0.6472 0.6518 0.6518 0.6373 0.4166 0.4166 0.4145
0.3451 0.3108 0.1236 0.2955 0.2633 0.2590 0.2369 0.2369 0.1383 0.1983
0.1890 0.1636 0.1735 0.1735 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.43195418
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403168.11692095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.10688392
PAW double counting = 61619.94930728 -59998.25048809
entropy T*S EENTRO = 0.00306741
eigenvalues EBANDS = -2198.59597491
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.91280018 eV
energy without entropy = -415.91586758 energy(sigma->0) = -415.91382264
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12224
total energy-change (2. order) :-0.1787243E+00 (-0.2977146E-02)
number of electron 674.0000009 magnetization 0.7689251
augmentation part 200.1327496 magnetization 1.0565716
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.748371 electrons x Angstroem
Tr[quadrupol] -14426.005409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016385 eV
added-field ion interaction -57.669074 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18476E+00 rms(broyden)= 0.18476E+00
rms(prec ) = 0.22044E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3268
21.7894 2.6599 2.6599 2.2986 2.2986 1.4803 1.4803 1.4365 0.8122 0.8122
0.8644 0.8644 0.7536 0.7536 0.6478 0.6478 0.5790 0.4892 0.4163 0.4163
0.3416 0.3416 0.3147 0.2919 0.1236 0.2643 0.2483 0.2374 0.2374 0.1983
0.1890 0.1383 0.1735 0.1735 0.1636 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.96683334
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403154.03945971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.90106680
PAW double counting = 61624.47954370 -60002.78682026
entropy T*S EENTRO = 0.00310584
eigenvalues EBANDS = -2213.17516517
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09152447 eV
energy without entropy = -416.09463031 energy(sigma->0) = -416.09255975
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11760
total energy-change (2. order) :-0.7619677E-01 (-0.1716277E-02)
number of electron 674.0000009 magnetization 1.2229472
augmentation part 200.1448283 magnetization 1.4039263
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.727093 electrons x Angstroem
Tr[quadrupol] -14425.325106
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015466 eV
added-field ion interaction -56.029399 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14951E+00 rms(broyden)= 0.14951E+00
rms(prec ) = 0.17403E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3135
21.7610 2.6836 2.6836 2.3935 2.3935 1.5360 1.5360 1.2046 1.0285 1.0285
0.8057 0.8057 0.7525 0.7525 0.6489 0.6489 0.5457 0.5457 0.4157 0.4157
0.4364 0.3461 0.3461 0.1236 0.2930 0.2808 0.2620 0.2465 0.2373 0.2373
0.1983 0.1890 0.1383 0.1734 0.1734 0.1636 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.60742715
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403135.67858323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75042477
PAW double counting = 61633.00992152 -60011.39040203
entropy T*S EENTRO = 0.00160950
eigenvalues EBANDS = -2233.02748992
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.16772125 eV
energy without entropy = -416.16933075 energy(sigma->0) = -416.16825775
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11367
total energy-change (2. order) :-0.1254160E+00 (-0.1031526E-02)
number of electron 674.0000009 magnetization 1.4462387
augmentation part 200.1577003 magnetization 1.4838923
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.706448 electrons x Angstroem
Tr[quadrupol] -14424.734386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014601 eV
added-field ion interaction -52.330725 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11351E+00 rms(broyden)= 0.11351E+00
rms(prec ) = 0.12498E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3009
21.9220 2.6548 2.6548 2.2941 2.2941 1.6223 1.6223 1.2830 1.1086 1.1086
0.8017 0.8017 0.7440 0.7440 0.6496 0.6496 0.5797 0.5797 0.5487 0.4158
0.4158 0.4035 0.3428 0.3192 0.1236 0.2927 0.2754 0.2620 0.2397 0.2387
0.2387 0.1983 0.1890 0.1383 0.1734 0.1734 0.1636 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.30696664
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403117.84561181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52821093
PAW double counting = 61638.07635042 -60016.55045888
entropy T*S EENTRO = 0.00081609
eigenvalues EBANDS = -2254.36878166
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29313729 eV
energy without entropy = -416.29395338 energy(sigma->0) = -416.29340932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10364
total energy-change (2. order) :-0.7591189E-01 (-0.2532438E-03)
number of electron 674.0000009 magnetization 1.3265028
augmentation part 200.1644233 magnetization 1.2980960
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.688961 electrons x Angstroem
Tr[quadrupol] -14424.489267
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013887 eV
added-field ion interaction -48.979777 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10378E+00 rms(broyden)= 0.10378E+00
rms(prec ) = 0.11553E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2994
22.2287 2.6036 2.6036 2.3803 2.3803 1.5941 1.5941 1.3374 1.2363 1.2363
0.8036 0.8036 0.7746 0.7746 0.6483 0.6483 0.6490 0.6490 0.5239 0.4857
0.4162 0.4162 0.3530 0.3530 0.3164 0.1236 0.2900 0.2728 0.2605 0.2375
0.2375 0.2419 0.1983 0.1890 0.1383 0.1734 0.1734 0.1636 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.65862841
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403109.18438952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40313991
PAW double counting = 61635.04447631 -60013.52304029
entropy T*S EENTRO = 0.00063473
eigenvalues EBANDS = -2266.32786972
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36904918 eV
energy without entropy = -416.36968391 energy(sigma->0) = -416.36926076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10542
total energy-change (2. order) :-0.4476985E-01 (-0.2034220E-03)
number of electron 674.0000009 magnetization 1.0886306
augmentation part 200.1768424 magnetization 1.0684004
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.662076 electrons x Angstroem
Tr[quadrupol] -14424.052288
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012824 eV
added-field ion interaction -47.068416 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96777E-01 rms(broyden)= 0.96777E-01
rms(prec ) = 0.10986E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2997
22.2979 2.5997 2.5997 2.6385 2.6385 1.4655 1.4655 1.3970 1.3970 1.2784
0.8088 0.8088 0.8342 0.8342 0.7357 0.7357 0.6481 0.6481 0.5379 0.5379
0.4158 0.4158 0.4053 0.3420 0.3420 0.1236 0.2932 0.2932 0.2683 0.2607
0.2381 0.2381 0.2390 0.1983 0.1890 0.1383 0.1734 0.1734 0.1636 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.57105251
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403096.90124649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29936535
PAW double counting = 61633.53686424 -60012.04730412
entropy T*S EENTRO = 0.00065407
eigenvalues EBANDS = -2280.43257556
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41381903 eV
energy without entropy = -416.41447309 energy(sigma->0) = -416.41403705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12854
total energy-change (2. order) :-0.6657107E-01 (-0.9625526E-03)
number of electron 674.0000009 magnetization 1.1154886
augmentation part 200.2046609 magnetization 1.1026147
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.609179 electrons x Angstroem
Tr[quadrupol] -14423.056913
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010857 eV
added-field ion interaction -41.490279 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70271E-01 rms(broyden)= 0.70269E-01
rms(prec ) = 0.75750E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2982
22.0642 2.8072 2.8072 2.5893 2.5893 1.6826 1.6826 1.3916 1.2590 1.2590
0.9925 0.9925 0.8111 0.8111 0.7822 0.7822 0.6485 0.6485 0.5666 0.5666
0.4904 0.4158 0.4158 0.3615 0.3615 0.1236 0.3132 0.2981 0.2774 0.2650
0.2506 0.2372 0.2372 0.2421 0.1983 0.1890 0.1383 0.1734 0.1734 0.1636
0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.15115657
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403067.59525122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10154780
PAW double counting = 61640.91458995 -60019.56447798
entropy T*S EENTRO = 0.00024646
eigenvalues EBANDS = -2315.04757266
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.48039009 eV
energy without entropy = -416.48063655 energy(sigma->0) = -416.48047224
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13232
total energy-change (2. order) :-0.8347140E-01 (-0.1204518E-02)
number of electron 674.0000009 magnetization 1.1486791
augmentation part 200.2234391 magnetization 1.0713880
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.541125 electrons x Angstroem
Tr[quadrupol] -14421.820629
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008567 eV
added-field ion interaction -33.626220 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57532E-01 rms(broyden)= 0.57530E-01
rms(prec ) = 0.62209E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3079
21.8941 4.0037 2.5628 2.5628 2.0050 2.0050 1.8557 1.8557 1.2943 1.2943
0.9496 0.9496 0.8084 0.8084 0.7932 0.7932 0.6485 0.6485 0.6722 0.5619
0.5619 0.4159 0.4159 0.4255 0.3576 0.3517 0.3155 0.1236 0.2902 0.2774
0.2621 0.2468 0.2376 0.2376 0.2397 0.1983 0.1890 0.1383 0.1734 0.1734
0.1636 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.01750646
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403034.32854994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89431344
PAW double counting = 61647.88034551 -60026.61399421
entropy T*S EENTRO = -0.00014023
eigenvalues EBANDS = -2355.97271351
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56386149 eV
energy without entropy = -416.56372126 energy(sigma->0) = -416.56381475
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12827
total energy-change (2. order) :-0.5685746E-01 (-0.1016986E-02)
number of electron 674.0000009 magnetization 0.7175996
augmentation part 200.2263736 magnetization 0.5697507
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.473256 electrons x Angstroem
Tr[quadrupol] -14421.084859
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006552 eV
added-field ion interaction -16.700521 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51642E-01 rms(broyden)= 0.51640E-01
rms(prec ) = 0.57424E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3610
22.1402 6.3128 2.5983 2.5983 2.2088 2.2088 1.7223 1.7223 1.3415 1.3415
1.1655 0.8064 0.8064 0.8388 0.8388 0.7868 0.7868 0.6485 0.6485 0.6324
0.5227 0.5227 0.4158 0.4158 0.3849 0.3415 0.3415 0.1236 0.3049 0.2940
0.2737 0.2628 0.2427 0.2427 0.2369 0.2369 0.1983 0.1890 0.1383 0.1734
0.1734 0.1636 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.94521897
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403005.02460530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73735099
PAW double counting = 61649.02029895 -60027.73124345
entropy T*S EENTRO = -0.00003699
eigenvalues EBANDS = -2402.12707311
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62071896 eV
energy without entropy = -416.62068196 energy(sigma->0) = -416.62070662
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12065
total energy-change (2. order) :-0.1233873E+00 (-0.6745616E-03)
number of electron 674.0000009 magnetization 0.5621415
augmentation part 200.2272547 magnetization 0.4671070
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.452029 electrons x Angstroem
Tr[quadrupol] -14420.415914
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005978 eV
added-field ion interaction -13.254068 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43158E-01 rms(broyden)= 0.43157E-01
rms(prec ) = 0.48685E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3704
22.0987 7.4301 2.5987 2.5987 2.2246 2.2246 1.6935 1.6935 1.3847 1.3847
1.3241 0.8059 0.8059 0.8756 0.8756 0.7546 0.7546 0.6485 0.6485 0.6373
0.5410 0.5410 0.4613 0.4159 0.4159 0.3604 0.3604 0.1236 0.3228 0.3063
0.2904 0.2725 0.2621 0.2370 0.2370 0.2422 0.2422 0.1983 0.1890 0.1383
0.1734 0.1734 0.1636 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.39224691
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -402988.70083131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54452601
PAW double counting = 61649.85415327 -60028.56252096
entropy T*S EENTRO = -0.00028575
eigenvalues EBANDS = -2421.83076542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.74410627 eV
energy without entropy = -416.74382051 energy(sigma->0) = -416.74401102
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11039
total energy-change (2. order) :-0.7465427E-01 (-0.1758206E-03)
number of electron 674.0000009 magnetization 0.1740193
augmentation part 200.2265911 magnetization 0.0981030
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.450452 electrons x Angstroem
Tr[quadrupol] -14420.188092
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005936 eV
added-field ion interaction -11.863850 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42604E-01 rms(broyden)= 0.42604E-01
rms(prec ) = 0.49800E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3456
22.6704 4.6084 2.6060 2.6060 2.4417 1.9680 1.5485 1.5485 1.0099 1.0099
0.7800 0.7800 0.9499 0.7859 0.7859 0.5633 0.5633 0.5763 0.5763 0.5521
0.3968 0.3968 0.1304 0.1304 0.3389 0.3088 0.3088 0.1687 0.1687 0.1735
0.1735 0.1891 0.1987 0.2969 0.2841 0.2689 0.2350 0.2427 0.2427 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.78250679
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -402983.82715879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45206157
PAW double counting = 61652.81231819 -60031.53066399
entropy T*S EENTRO = -0.00037449
eigenvalues EBANDS = -2428.06682081
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81876054 eV
energy without entropy = -416.81838605 energy(sigma->0) = -416.81863571
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13394
total energy-change (2. order) : 0.4278890E-01 (-0.7709821E-03)
number of electron 674.0000009 magnetization 0.3647383
augmentation part 200.2006849 magnetization 0.3996126
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.531198 electrons x Angstroem
Tr[quadrupol] -14421.495376
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008255 eV
added-field ion interaction -10.820703 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33939E-01 rms(broyden)= 0.33936E-01
rms(prec ) = 0.37230E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3560
22.4421 5.5137 2.6259 2.6259 2.7965 1.9379 1.6344 1.6344 1.0348 1.0348
0.7788 0.7788 0.9362 0.7852 0.7852 0.6133 0.6133 0.5782 0.5782 0.5082
0.5082 0.4045 0.3803 0.1303 0.1303 0.3288 0.3078 0.3078 0.2934 0.1687
0.1699 0.1716 0.1766 0.1889 0.1987 0.2711 0.2647 0.2352 0.2413 0.2413
0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.82333461
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403012.65834135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60105992
PAW double counting = 61644.13889078 -60022.73443582
entropy T*S EENTRO = 0.00009123
eigenvalues EBANDS = -2400.50594199
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77597164 eV
energy without entropy = -416.77606287 energy(sigma->0) = -416.77600205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10994
total energy-change (2. order) :-0.3187725E-01 (-0.1252752E-03)
number of electron 674.0000009 magnetization 0.2336781
augmentation part 200.1941857 magnetization 0.2108331
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.522999 electrons x Angstroem
Tr[quadrupol] -14421.054507
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008002 eV
added-field ion interaction -12.214137 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29930E-01 rms(broyden)= 0.29929E-01
rms(prec ) = 0.33037E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3878
22.6499 6.9811 2.9524 2.6377 2.6377 1.8439 1.6103 1.6103 1.3190 1.0925
1.0925 0.7815 0.7815 0.7692 0.7692 0.6711 0.6711 0.5355 0.5355 0.5710
0.5710 0.1274 0.1274 0.4128 0.3730 0.3730 0.3244 0.3054 0.3054 0.2924
0.1688 0.1691 0.1732 0.1732 0.1890 0.1987 0.2705 0.2613 0.2349 0.2425
0.2425 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.43015358
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403009.00505897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57291232
PAW double counting = 61647.93368329 -60026.51620978
entropy T*S EENTRO = 0.00002701
eigenvalues EBANDS = -2402.78272732
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80784888 eV
energy without entropy = -416.80787589 energy(sigma->0) = -416.80785789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11267
total energy-change (2. order) :-0.6789671E-01 (-0.1298219E-03)
number of electron 674.0000009 magnetization 0.0571749
augmentation part 200.1909445 magnetization 0.0459400
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.524212 electrons x Angstroem
Tr[quadrupol] -14419.580305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008039 eV
added-field ion interaction -35.703354 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27453E-01 rms(broyden)= 0.27453E-01
rms(prec ) = 0.30483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3931
22.8820 7.6535 2.9064 2.5988 2.5988 1.7904 1.7904 1.5469 1.5469 1.0888
1.0888 0.7822 0.7822 0.7792 0.7792 0.7618 0.5515 0.5515 0.5902 0.5902
0.5822 0.4973 0.3940 0.3940 0.1302 0.1302 0.3395 0.3189 0.3045 0.3045
0.1687 0.1694 0.1725 0.1745 0.1888 0.1988 0.2910 0.2690 0.2546 0.2349
0.2419 0.2419 0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.94089931
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403005.67709642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.50134628
PAW double counting = 61651.03396144 -60029.63243254
entropy T*S EENTRO = -0.00012532
eigenvalues EBANDS = -2382.60166933
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87574559 eV
energy without entropy = -416.87562028 energy(sigma->0) = -416.87570382
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10642
total energy-change (2. order) :-0.3557531E-01 (-0.3942983E-04)
number of electron 674.0000009 magnetization -0.0502486
augmentation part 200.1925319 magnetization -0.0289828
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.535220 electrons x Angstroem
Tr[quadrupol] -14418.906453
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008381 eV
added-field ion interaction -49.228296 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25896E-01 rms(broyden)= 0.25896E-01
rms(prec ) = 0.28205E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3995
22.9826 8.3490 2.6123 2.6123 2.8157 1.9921 1.8437 1.5504 1.5504 1.0632
1.0632 1.0374 0.7896 0.7896 0.7743 0.7743 0.6378 0.6378 0.5371 0.5371
0.5414 0.5414 0.4355 0.3820 0.3820 0.1364 0.1364 0.3287 0.3104 0.3001
0.3001 0.1889 0.1687 0.1708 0.1708 0.1744 0.1987 0.2816 0.2691 0.2513
0.2348 0.2425 0.2425 0.2397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.41561595
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403005.03081157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46225945
PAW double counting = 61650.72066362 -60029.33121096
entropy T*S EENTRO = -0.00018114
eigenvalues EBANDS = -2369.70702723
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91132090 eV
energy without entropy = -416.91113976 energy(sigma->0) = -416.91126052
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11048
total energy-change (2. order) :-0.4619477E-01 (-0.3819923E-04)
number of electron 674.0000009 magnetization -0.0091542
augmentation part 200.1942234 magnetization 0.0286078
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.544909 electrons x Angstroem
Tr[quadrupol] -14418.670583
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008687 eV
added-field ion interaction -54.996854 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24904E-01 rms(broyden)= 0.24904E-01
rms(prec ) = 0.27473E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2313
16.1530 6.0349 2.7745 2.7745 2.4792 2.0873 1.7549 1.1067 1.1067 0.9888
0.9888 0.7134 0.7134 0.7942 0.7942 0.6984 0.6124 0.5868 0.5868 0.4898
0.4496 0.1164 0.3786 0.3664 0.1445 0.3238 0.1684 0.1684 0.1677 0.1790
0.1977 0.3009 0.3009 0.2194 0.2896 0.2690 0.2396 0.2445 0.2445 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.64675166
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403005.19171620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41645599
PAW double counting = 61648.87408806 -60027.48184123
entropy T*S EENTRO = -0.00016165
eigenvalues EBANDS = -2363.78046329
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95751567 eV
energy without entropy = -416.95735402 energy(sigma->0) = -416.95746178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11352
total energy-change (2. order) :-0.2311036E-01 (-0.3334744E-04)
number of electron 674.0000009 magnetization 0.0340336
augmentation part 200.1911513 magnetization 0.0582223
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.552136 electrons x Angstroem
Tr[quadrupol] -14418.590914
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008919 eV
added-field ion interaction -57.373693 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23085E-01 rms(broyden)= 0.23085E-01
rms(prec ) = 0.26071E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2588
16.4054 7.0863 2.7750 2.7750 2.4903 2.0712 1.7532 1.5357 1.0099 1.0099
1.0027 1.0027 0.7171 0.7171 0.7755 0.7755 0.6082 0.6010 0.6010 0.4960
0.4343 0.4343 0.1228 0.1228 0.3810 0.3574 0.1673 0.1688 0.1702 0.1793
0.1977 0.3185 0.3013 0.3013 0.2197 0.2811 0.2688 0.2396 0.2450 0.2450
0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.26968082
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403007.07969647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.40514888
PAW double counting = 61648.49692243 -60027.08225730
entropy T*S EENTRO = -0.00010230
eigenvalues EBANDS = -2359.54969309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98062602 eV
energy without entropy = -416.98052373 energy(sigma->0) = -416.98059193
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10763
total energy-change (2. order) :-0.2866569E-01 (-0.2103902E-04)
number of electron 674.0000009 magnetization 0.0143544
augmentation part 200.1886862 magnetization 0.0225639
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.558568 electrons x Angstroem
Tr[quadrupol] -14418.545840
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009128 eV
added-field ion interaction -58.042013 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20405E-01 rms(broyden)= 0.20405E-01
rms(prec ) = 0.22608E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2778
16.6847 7.8818 2.7794 2.7794 2.3819 2.1327 2.1327 1.7209 1.0021 1.0021
1.0083 1.0083 0.7224 0.7224 0.7763 0.7763 0.6052 0.6052 0.5743 0.5743
0.4553 0.4553 0.3845 0.3845 0.1229 0.1229 0.3346 0.3138 0.3011 0.3011
0.1675 0.1694 0.1694 0.1793 0.1975 0.2202 0.2731 0.2683 0.2449 0.2449
0.2451 0.2397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.60115218
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403007.53400948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37853093
PAW double counting = 61647.76608597 -60026.34008430
entropy T*S EENTRO = -0.00013827
eigenvalues EBANDS = -2358.44019974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00929172 eV
energy without entropy = -417.00915345 energy(sigma->0) = -417.00924563
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8756
total energy-change (2. order) :-0.9064792E-02 (-0.5550444E-05)
number of electron 674.0000009 magnetization -0.0141986
augmentation part 200.1884277 magnetization -0.0053083
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.563585 electrons x Angstroem
Tr[quadrupol] -14418.632670
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009292 eV
added-field ion interaction -56.881801 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19297E-01 rms(broyden)= 0.19297E-01
rms(prec ) = 0.21296E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2771
16.9819 8.0053 2.7705 2.7705 2.3794 2.3794 2.1745 1.7214 1.0091 1.0091
1.0336 1.0336 0.7770 0.7770 0.6596 0.6596 0.6927 0.6378 0.6378 0.5990
0.4710 0.4710 0.4260 0.1253 0.1253 0.3815 0.3617 0.1678 0.1693 0.1693
0.1796 0.1974 0.3197 0.3057 0.3035 0.2980 0.2204 0.2732 0.2678 0.2397
0.2447 0.2447 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.76119897
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403008.20786011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36866688
PAW double counting = 61646.91425783 -60025.48793591
entropy T*S EENTRO = -0.00010632
eigenvalues EBANDS = -2358.92594884
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01835651 eV
energy without entropy = -417.01825019 energy(sigma->0) = -417.01832107
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7366
total energy-change (2. order) :-0.2497907E-02 (-0.2888212E-05)
number of electron 674.0000009 magnetization -0.0324728
augmentation part 200.1882888 magnetization -0.0190904
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.568511 electrons x Angstroem
Tr[quadrupol] -14418.749393
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009456 eV
added-field ion interaction -55.682744 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18467E-01 rms(broyden)= 0.18467E-01
rms(prec ) = 0.20351E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2755
17.2008 8.0821 2.7440 2.7440 2.5498 2.5498 2.0875 1.7230 1.0839 1.0839
0.9984 0.9984 0.9366 0.6784 0.6784 0.7866 0.7866 0.6238 0.6238 0.5933
0.4777 0.4777 0.4145 0.4145 0.1258 0.1258 0.3757 0.3509 0.1677 0.1695
0.1695 0.1791 0.1974 0.3171 0.3008 0.3008 0.2184 0.2767 0.2710 0.2642
0.2395 0.2446 0.2446 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.96009295
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403009.33473694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36564704
PAW double counting = 61646.34330753 -60024.92031386
entropy T*S EENTRO = -0.00010227
eigenvalues EBANDS = -2358.99411986
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02085442 eV
energy without entropy = -417.02075214 energy(sigma->0) = -417.02082033
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7435
total energy-change (2. order) :-0.1477311E-02 (-0.3618577E-05)
number of electron 674.0000009 magnetization -0.0295811
augmentation part 200.1872622 magnetization -0.0136661
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.575057 electrons x Angstroem
Tr[quadrupol] -14418.884873
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009675 eV
added-field ion interaction -54.608147 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16918E-01 rms(broyden)= 0.16918E-01
rms(prec ) = 0.18604E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2106
14.2134 7.3573 2.2625 2.2625 2.5416 2.5416 1.8226 1.3282 1.3282 0.9932
0.9932 0.6519 0.6519 0.7933 0.7933 0.6094 0.6094 0.5689 0.4996 0.4996
0.4909 0.3810 0.3810 0.1219 0.1219 0.3265 0.1675 0.1697 0.1697 0.1775
0.2119 0.3117 0.3006 0.2753 0.2691 0.2482 0.2482 0.2391 0.2454 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.03447082
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403011.09004278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36468426
PAW double counting = 61645.99060777 -60024.57157243
entropy T*S EENTRO = -0.00009263
eigenvalues EBANDS = -2358.30975772
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02233173 eV
energy without entropy = -417.02223910 energy(sigma->0) = -417.02230085
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6940
total energy-change (2. order) :-0.4074179E-03 (-0.2094266E-05)
number of electron 674.0000009 magnetization -0.0216060
augmentation part 200.1859812 magnetization -0.0069877
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.578362 electrons x Angstroem
Tr[quadrupol] -14419.003025
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009786 eV
added-field ion interaction -53.196428 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15495E-01 rms(broyden)= 0.15495E-01
rms(prec ) = 0.17058E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2083
14.2145 7.6373 2.2811 2.2811 2.6128 2.6128 1.8240 1.3910 1.3910 0.9982
0.9982 0.6707 0.6707 0.8173 0.8173 0.6162 0.6162 0.5801 0.5252 0.5252
0.4911 0.1030 0.3806 0.3806 0.1339 0.3631 0.1791 0.1729 0.1675 0.1687
0.3224 0.2128 0.3137 0.3015 0.2777 0.2678 0.2482 0.2482 0.2385 0.2401
0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.44607846
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403012.25363539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36536573
PAW double counting = 61646.19451507 -60024.77686375
entropy T*S EENTRO = -0.00009911
eigenvalues EBANDS = -2358.55747115
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02273915 eV
energy without entropy = -417.02264003 energy(sigma->0) = -417.02270611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6730
total energy-change (2. order) :-0.3873942E-03 (-0.1510092E-05)
number of electron 674.0000009 magnetization -0.0226295
augmentation part 200.1850372 magnetization -0.0103732
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.581819 electrons x Angstroem
Tr[quadrupol] -14419.125706
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009903 eV
added-field ion interaction -51.778404 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14422E-01 rms(broyden)= 0.14422E-01
rms(prec ) = 0.15901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2021
14.2081 7.6612 2.3456 2.3456 2.6524 2.6524 1.8223 1.4266 1.4266 1.0362
1.0362 0.8339 0.8339 0.6711 0.6711 0.6601 0.6601 0.5870 0.5870 0.5810
0.4730 0.0889 0.4116 0.3958 0.3849 0.1473 0.3337 0.1726 0.1685 0.1674
0.1868 0.1970 0.3194 0.3030 0.2810 0.2747 0.2679 0.2335 0.2395 0.2471
0.2471 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.86398563
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403013.42241659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36623903
PAW double counting = 61646.24283941 -60024.82666948
entropy T*S EENTRO = -0.00009430
eigenvalues EBANDS = -2358.80638123
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02312654 eV
energy without entropy = -417.02303224 energy(sigma->0) = -417.02309511
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6595
total energy-change (2. order) :-0.8299433E-04 (-0.1344555E-05)
number of electron 674.0000009 magnetization -0.0163132
augmentation part 200.1842208 magnetization -0.0043162
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.585210 electrons x Angstroem
Tr[quadrupol] -14419.249869
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010019 eV
added-field ion interaction -50.334138 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13403E-01 rms(broyden)= 0.13403E-01
rms(prec ) = 0.14773E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2092
14.2412 8.3036 2.7630 2.7630 2.2225 2.2225 1.7938 1.2983 1.2983 1.2451
1.2451 0.9472 0.9472 0.6747 0.6747 0.7122 0.7122 0.6665 0.5688 0.5688
0.4798 0.4798 0.0972 0.3881 0.3881 0.1421 0.3481 0.1675 0.1690 0.1727
0.1763 0.2067 0.2067 0.3227 0.3103 0.3027 0.2769 0.2680 0.2473 0.2473
0.2481 0.2395 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.30813508
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403014.54393369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36671415
PAW double counting = 61646.14439748 -60024.72871718
entropy T*S EENTRO = -0.00009005
eigenvalues EBANDS = -2359.12908631
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02320953 eV
energy without entropy = -417.02311948 energy(sigma->0) = -417.02317952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7205
total energy-change (2. order) : 0.2584925E-04 (-0.2592136E-05)
number of electron 674.0000009 magnetization -0.0171995
augmentation part 200.1828833 magnetization -0.0072790
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.590090 electrons x Angstroem
Tr[quadrupol] -14419.388279
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010187 eV
added-field ion interaction -48.993235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11811E-01 rms(broyden)= 0.11810E-01
rms(prec ) = 0.12995E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2204
14.1304 8.4280 2.8695 2.8695 2.3263 2.3263 1.8051 1.6739 1.6739 1.4134
0.9724 0.9724 0.9487 0.9487 0.6082 0.6082 0.7051 0.7051 0.5693 0.5693
0.4908 0.4908 0.4911 0.3846 0.3772 0.1239 0.1239 0.3357 0.1765 0.1765
0.1666 0.1690 0.1702 0.2120 0.3179 0.3051 0.2962 0.2750 0.2667 0.2503
0.2503 0.2455 0.2398 0.2398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.64887081
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403016.11316417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36759111
PAW double counting = 61645.90948484 -60024.49283312
entropy T*S EENTRO = -0.00007818
eigenvalues EBANDS = -2358.90242597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02318368 eV
energy without entropy = -417.02310551 energy(sigma->0) = -417.02315763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6708
total energy-change (2. order) : 0.1530607E-03 (-0.1766681E-05)
number of electron 674.0000009 magnetization -0.0007799
augmentation part 200.1820307 magnetization 0.0087533
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.593285 electrons x Angstroem
Tr[quadrupol] -14419.603060
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010298 eV
added-field ion interaction -45.718265 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10628E-01 rms(broyden)= 0.10627E-01
rms(prec ) = 0.11694E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1287
11.7297 3.8418 3.8418 2.8155 2.8155 1.9236 1.8750 1.3900 1.3900 1.2891
1.2891 0.8800 0.8800 0.7180 0.7180 0.6429 0.6429 0.5304 0.4560 0.4560
0.0821 0.3907 0.3732 0.3282 0.3282 0.3325 0.3188 0.1542 0.1672 0.1689
0.1817 0.1767 0.2862 0.2846 0.2699 0.2194 0.2460 0.2383 0.2383 0.2390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.92372963
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403017.19683807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36775478
PAW double counting = 61645.67193579 -60024.25431431
entropy T*S EENTRO = -0.00005178
eigenvalues EBANDS = -2361.09461764
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02303062 eV
energy without entropy = -417.02297884 energy(sigma->0) = -417.02301336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6935
total energy-change (2. order) : 0.1427211E-03 (-0.1796491E-05)
number of electron 674.0000009 magnetization -0.0166980
augmentation part 200.1808639 magnetization -0.0108992
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.595759 electrons x Angstroem
Tr[quadrupol] -14419.718387
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010384 eV
added-field ion interaction -44.131336 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94925E-02 rms(broyden)= 0.94922E-02
rms(prec ) = 0.10413E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1646
12.3113 4.7264 4.7264 2.6942 2.6942 1.8590 1.8590 1.3998 1.3998 1.3001
1.3001 0.9010 0.9010 0.7224 0.7224 0.6387 0.6387 0.4537 0.4537 0.5348
0.5175 0.0824 0.1384 0.3840 0.3782 0.1750 0.1750 0.1673 0.1688 0.3436
0.3343 0.3207 0.3127 0.2220 0.2836 0.2718 0.2659 0.2350 0.2482 0.2414
0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.51057253
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403018.09449777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36864643
PAW double counting = 61645.73599043 -60024.31691830
entropy T*S EENTRO = -0.00003623
eigenvalues EBANDS = -2361.78601598
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02288790 eV
energy without entropy = -417.02285167 energy(sigma->0) = -417.02287583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6633
total energy-change (2. order) : 0.9755051E-05 (-0.1607383E-05)
number of electron 674.0000009 magnetization -0.0166980
augmentation part 200.1808639 magnetization -0.0108992
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.598931 electrons x Angstroem
Tr[quadrupol] -14419.841776
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010495 eV
added-field ion interaction -42.579332 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.06246556
Ewald energy TEWEN = 352975.60873767
-Hartree energ DENC = -403018.99258292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36774856
PAW double counting = 61645.45525763 -60024.03523225
entropy T*S EENTRO = 0.00002599
eigenvalues EBANDS = -2362.43993170
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02287815 eV
energy without entropy = -417.02290414 energy(sigma->0) = -417.02288681
--------------------------------------------------------------------------------------------------------
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 -73.5815 2 -73.5734 3 -73.5736 4 -73.5791 5 -73.5837
6 -73.5811 7 -73.5795 8 -73.5859 9 -73.5885 10 -73.5718
11 -73.5821 12 -73.5693 13 -73.5834 14 -73.5708 15 -73.5869
16 -73.5771 17 -74.0932 18 -74.1090 19 -74.0954 20 -74.0951
21 -74.0886 22 -74.1041 23 -74.0984 24 -74.1178 25 -74.0994
26 -74.0920 27 -74.0950 28 -74.0932 29 -74.0998 30 -74.0984
31 -74.0985 32 -74.1107 33 -74.1487 34 -74.0948 35 -74.1217
36 -74.1033 37 -74.0880 38 -74.0852 39 -74.0931 40 -74.0912
41 -74.1086 42 -74.0960 43 -74.0998 44 -74.1000 45 -74.0903
46 -74.0970 47 -74.1161 48 -74.0835 49 -73.6788 50 -73.5511
51 -73.6065 52 -73.5674 53 -73.6226 54 -73.5619 55 -73.5940
56 -73.5836 57 -73.5762 58 -73.5866 59 -73.5808 60 -73.5855
61 -73.6034 62 -73.6404 63 -73.5748 64 -73.5879 65 -39.5448
66 -39.2037 67 -39.2736 68 -39.7568 69 -76.3371 70 -75.9557
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spin component 1
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ 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) -37.70333
E6 (eV) : -19.9336
E8 (eV) : -17.7697
% E8 : 47.13
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 388580.17114387841.11819************ -494.42303 -127.90939 118.70552
Hartree398961.21550398395.04614************ -312.71581 -130.33145 100.16030
E(xc) -2990.53122 -2991.21402 -3009.71786 -0.71843 0.03698 0.07596
Local ************************805564.70282 787.60074 253.08107 -220.27549
n-local 307.35552 307.29075 245.70748 -0.37081 -0.34838 -0.22167
augment 3336.08057 3336.14887 3451.51264 0.51400 0.11491 -0.33134
Kinetic 9850.73366 9848.74142 10183.17906 19.65171 4.03310 0.63643
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67452 -39.62259 -26.65368 0.02253 0.02203 -0.01946
-------------------------------------------------------------------------------------
Total -67.15823 -66.39933 3.35152 -0.43910 -1.30112 -1.26975
in kB -34.79179 -34.39864 1.73628 -0.22748 -0.67406 -0.65780
external pressure = -22.48 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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0.516E+02 -.291E+02 -.258E+04 -.520E+02 0.294E+02 0.257E+04 0.358E+00 -.231E+00 0.113E+01 0.323E-02 -.613E-02 0.138E+00
0.800E+01 0.857E+01 -.264E+04 -.801E+01 -.855E+01 0.264E+04 0.126E-01 -.290E-01 0.919E+00 -.597E-02 0.798E-02 0.141E+00
0.139E+02 0.190E+02 -.264E+04 -.140E+02 -.192E+02 0.264E+04 0.363E-01 0.117E+00 0.920E+00 0.348E-02 -.662E-03 0.130E+00
0.200E+01 0.120E+02 -.262E+04 -.204E+01 -.120E+02 0.262E+04 0.735E-01 0.444E-02 0.933E+00 -.790E-02 -.469E-02 0.139E+00
-.252E+02 0.184E+02 -.264E+04 0.252E+02 -.185E+02 0.263E+04 0.282E-01 0.728E-01 0.876E+00 -.482E-02 0.879E-02 0.144E+00
-.782E+02 0.224E+02 -.252E+04 0.788E+02 -.227E+02 0.252E+04 -.496E+00 0.247E+00 0.792E+00 -.194E-01 0.422E-02 0.166E+00
-.125E+02 -.209E+02 -.264E+04 0.126E+02 0.210E+02 0.264E+04 -.392E-01 -.242E-01 0.871E+00 -.744E-02 -.427E-02 0.134E+00
-.451E+02 -.823E+02 -.246E+04 0.456E+02 0.829E+02 0.246E+04 -.471E+00 -.551E+00 0.238E+00 -.482E-02 -.156E-01 0.154E+00
-.593E+01 -.507E+02 -.263E+04 0.594E+01 0.508E+02 0.263E+04 -.224E-01 -.737E-01 0.841E+00 0.751E-02 -.884E-02 0.136E+00
-.338E+02 -.279E+02 -.262E+04 0.339E+02 0.280E+02 0.262E+04 -.252E-01 -.212E-01 0.870E+00 -.189E-01 -.806E-02 0.144E+00
-.591E+02 0.607E+02 -.292E+03 0.627E+02 -.655E+02 0.294E+03 -.443E+01 0.559E+01 -.130E+01 -.223E-02 -.115E-03 0.377E-01
-.543E+02 -.593E+02 -.281E+03 0.571E+02 0.627E+02 0.279E+03 -.365E+01 -.408E+01 0.284E+01 -.221E-02 -.573E-02 0.260E-01
-.381E+02 0.245E+02 -.313E+03 0.452E+02 -.272E+02 0.315E+03 -.723E+01 0.286E+01 -.207E+01 0.116E-01 -.331E-02 0.272E-01
0.178E+02 -.936E+02 -.325E+03 -.180E+02 0.101E+03 0.327E+03 0.841E-01 -.790E+01 -.195E+01 0.652E-02 -.427E-02 0.181E-01
-.183E+02 -.556E+02 -.176E+04 -.183E+02 0.622E+02 0.177E+04 0.381E+02 -.668E+01 -.119E+02 0.695E-02 -.278E-01 0.202E+00
0.169E+03 0.509E+00 -.182E+04 -.203E+03 -.254E+02 0.181E+04 0.339E+02 0.250E+02 0.159E+02 0.467E-01 -.156E-01 0.120E+00
-.225E+03 0.204E+03 -.151E+04 0.254E+03 -.232E+03 0.149E+04 -.289E+02 0.276E+02 0.278E+02 -.107E+00 0.994E-01 0.159E+00
0.229E+03 -.764E+02 -.157E+04 -.272E+03 0.914E+02 0.155E+04 0.431E+02 -.152E+02 0.173E+02 0.160E+00 -.535E-01 0.107E+00
-.943E+02 -.384E+02 -.170E+04 0.960E+02 0.405E+02 0.170E+04 -.254E+01 -.191E+01 -.652E+01 -.155E-01 -.847E-02 -.881E-03
-----------------------------------------------------------------------------------------------
-.687E+02 -.259E+02 -.434E+02 0.853E-13 -.711E-13 -.368E-10 0.686E+02 0.260E+02 0.405E+02 0.103E+00 -.173E-01 0.291E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00288 6.36607 0.01808 0.001685 -0.002256 -0.012411
9.61901 8.76632 0.01515 -0.000549 0.000786 -0.009593
8.23268 6.36675 0.01518 0.001621 -0.000181 -0.014983
6.84468 8.76701 0.02270 -0.000254 -0.000098 -0.010484
12.38850 3.96427 0.01905 0.002786 -0.002560 -0.010083
11.00451 1.56199 0.02931 0.002458 -0.002761 -0.004478
9.61856 3.96391 0.01906 0.002009 -0.003014 -0.013171
2.68979 1.56594 0.02251 0.001898 -0.000891 -0.007473
15.16063 8.76622 0.02777 0.000865 -0.001477 -0.012296
13.77248 6.36734 0.01514 0.000977 -0.002118 -0.006793
12.38815 8.76519 0.02199 0.002442 -0.003428 -0.005440
5.45912 6.36651 0.01319 -0.000139 0.002049 -0.014912
8.23145 1.56185 0.02516 0.002163 -0.004701 -0.008902
6.84678 3.96334 0.01627 0.000566 -0.002382 -0.021491
5.46032 1.56300 0.02599 -0.001167 -0.001466 -0.002245
4.07377 3.96400 0.01559 -0.000267 -0.002410 -0.004734
12.38894 7.16125 2.31658 0.002286 0.000770 -0.005661
11.00548 4.75852 2.31241 0.004722 0.001878 -0.018990
9.61996 7.16429 2.31038 0.007274 0.001935 -0.024969
13.77588 4.76090 2.30799 0.005963 -0.000159 -0.007399
11.00492 9.56158 2.32187 0.005083 0.005115 -0.008226
4.08073 2.36446 2.32286 0.015326 0.009690 0.018424
8.23556 9.56728 2.31205 0.001434 0.012428 -0.014829
12.39512 2.36059 2.32242 0.005208 0.000521 -0.010172
8.23266 4.76041 2.30572 -0.001042 -0.004440 -0.027135
6.84500 7.16175 2.30795 -0.002102 -0.001848 -0.033024
5.46035 4.76008 2.30423 -0.001467 -0.007378 -0.012892
15.16037 7.15977 2.31310 -0.000783 -0.000316 -0.012200
9.61909 2.35754 2.31891 -0.004309 0.002223 -0.016194
13.77423 9.56119 2.32455 -0.001327 0.001668 -0.006360
6.84709 2.36099 2.31974 -0.004115 0.005193 -0.007760
16.54799 9.55796 2.33001 -0.002802 0.006666 -0.010792
5.46614 3.15661 4.57874 0.022740 0.010287 0.028636
4.07013 5.55519 4.55282 -0.006812 -0.000442 -0.015759
2.68931 3.15514 4.57822 0.009703 0.000635 -0.012091
12.38624 5.55250 4.56698 0.004973 0.002090 -0.012982
6.84667 0.75730 4.58556 -0.002765 -0.004340 -0.009791
11.00376 7.95985 4.57784 0.004440 0.004759 -0.015350
4.07480 0.76074 4.58129 0.006684 0.014151 -0.011855
13.77539 7.96348 4.57468 0.004516 0.006303 -0.008443
9.62490 5.55531 4.55602 0.018081 -0.001692 -0.062314
8.23771 3.15285 4.56465 0.000557 -0.001315 -0.025970
6.84825 5.55744 4.54551 -0.005983 0.014553 -0.042757
11.00982 3.14682 4.57122 0.015675 -0.008897 -0.041338
8.23198 7.97788 4.55214 -0.002999 0.047583 -0.076378
1.30275 0.75835 4.58392 0.002116 0.011294 -0.007729
5.46073 7.95777 4.57843 0.000084 0.016897 -0.031111
9.61931 0.75550 4.58702 0.002299 0.005766 -0.014538
6.84290 3.94673 6.83557 0.003817 0.022121 0.019040
5.45658 1.54478 6.88592 -0.012397 -0.025906 0.002837
4.05476 3.95037 6.84945 -0.031291 0.013041 0.015544
8.23352 1.54992 6.88312 0.007584 -0.008830 -0.024889
5.45708 6.36382 6.82668 -0.024676 0.036693 -0.038618
15.15632 8.75692 6.88888 -0.003019 0.012447 -0.007862
13.75715 6.36314 6.84313 -0.004342 0.007208 0.001926
12.38660 8.75826 6.88506 0.003531 0.000151 -0.003686
2.68300 1.54886 6.88457 0.003310 0.005860 -0.005155
12.38273 3.95320 6.87536 0.020618 0.004569 -0.008928
11.00174 1.55074 6.88818 0.015323 -0.002888 -0.011918
9.63864 3.94866 6.84216 0.036859 0.007814 -0.057375
9.61890 8.76146 6.87761 0.021609 0.042467 -0.010169
8.25467 6.39495 6.78909 0.048799 0.040033 -0.044523
6.84781 8.76062 6.88047 -0.007698 0.034615 -0.013557
11.00410 6.35722 6.87354 0.029316 0.012975 -0.012469
8.22394 4.00731 9.35138 -0.816904 0.757171 -0.130857
8.19900 5.44381 8.67758 -0.808155 -0.618917 0.500594
5.57001 4.87574 9.54475 -0.086562 0.076900 -0.040878
4.69101 6.15061 9.52602 -0.129811 -0.088722 -0.026245
7.58730 4.77541 9.17976 1.420030 -0.160075 -0.701757
4.67626 5.20238 9.28528 0.186504 0.090836 0.229348
8.58964 3.38003 11.10505 0.379576 -0.310991 0.437677
6.48251 4.62245 11.46107 0.404539 -0.210755 1.034203
7.76824 4.17993 12.00009 -0.776313 0.137512 -0.384844
-----------------------------------------------------------------------------------
total drift: -0.003091 0.000101 -0.010234
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.7262063444 eV
energy without entropy= -454.7262323390 energy(sigma->0) = -454.72621501
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.214 7.203 7.791
3 0.374 0.214 7.203 7.791
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.202 7.791
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.203 7.792
8 0.376 0.214 7.202 7.792
9 0.376 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 0.375 0.213 7.203 7.791
13 0.375 0.214 7.202 7.792
14 0.375 0.214 7.203 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.198 7.836
18 0.366 0.274 7.197 7.837
19 0.365 0.273 7.198 7.836
20 0.366 0.274 7.198 7.838
21 0.365 0.272 7.198 7.836
22 0.366 0.273 7.197 7.836
23 0.366 0.273 7.198 7.837
24 0.366 0.274 7.195 7.835
25 0.366 0.274 7.198 7.838
26 0.365 0.274 7.199 7.838
27 0.366 0.274 7.199 7.839
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.198 7.836
30 0.365 0.273 7.197 7.836
31 0.366 0.274 7.198 7.837
32 0.366 0.273 7.196 7.835
33 0.367 0.277 7.190 7.833
34 0.366 0.274 7.200 7.841
35 0.366 0.275 7.194 7.835
36 0.366 0.273 7.198 7.837
37 0.365 0.272 7.199 7.836
38 0.365 0.272 7.199 7.835
39 0.365 0.273 7.198 7.836
40 0.365 0.273 7.199 7.837
41 0.367 0.275 7.199 7.841
42 0.366 0.275 7.199 7.839
43 0.367 0.276 7.200 7.843
44 0.366 0.275 7.199 7.840
45 0.367 0.274 7.203 7.844
46 0.366 0.274 7.198 7.837
47 0.366 0.275 7.195 7.835
48 0.365 0.273 7.199 7.837
49 0.361 0.219 7.208 7.789
50 0.374 0.213 7.207 7.795
51 0.365 0.212 7.210 7.787
52 0.375 0.214 7.206 7.795
53 0.368 0.216 7.214 7.798
54 0.375 0.214 7.205 7.794
55 0.376 0.215 7.208 7.800
56 0.376 0.215 7.202 7.793
57 0.375 0.215 7.203 7.793
58 0.376 0.215 7.203 7.794
59 0.376 0.215 7.202 7.793
60 0.377 0.217 7.216 7.810
61 0.377 0.217 7.201 7.795
62 0.385 0.229 7.225 7.840
63 0.375 0.215 7.204 7.795
64 0.376 0.216 7.204 7.795
65 1.126 0.616 0.331 2.073
66 1.123 0.627 0.314 2.064
67 1.152 0.643 0.347 2.143
68 1.177 0.626 0.349 2.152
69 0.150 0.632 0.000 0.782
70 0.148 0.638 0.000 0.786
71 0.155 0.623 0.000 0.778
72 0.155 0.621 0.000 0.776
73 0.521 0.699 0.104 1.324
--------------------------------------------------
tot 29.40 21.37 462.34 513.10
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 0.000 -0.000 -0.000
2 -0.000 0.000 -0.000 -0.000
3 -0.000 0.000 -0.000 -0.000
4 -0.000 0.000 -0.000 -0.000
5 -0.000 0.000 -0.000 -0.000
6 -0.000 0.000 -0.000 -0.000
7 -0.000 0.000 -0.000 -0.000
8 0.000 0.000 -0.000 -0.000
9 -0.000 0.000 -0.000 -0.000
10 -0.000 0.000 -0.000 -0.000
11 -0.000 0.000 -0.000 -0.000
12 -0.000 0.000 -0.000 -0.000
13 -0.000 0.000 -0.000 -0.000
14 0.000 0.000 -0.000 -0.000
15 -0.000 0.000 -0.000 -0.000
16 -0.000 0.000 -0.000 -0.000
17 -0.000 0.000 -0.001 -0.001
18 0.000 0.000 -0.000 -0.000
19 0.000 0.000 -0.000 -0.000
20 0.000 0.000 -0.001 -0.001
21 0.000 0.000 -0.001 -0.001
22 0.000 0.000 -0.001 -0.001
23 0.000 0.000 -0.001 -0.001
24 0.000 0.000 -0.001 -0.001
25 -0.000 0.000 -0.000 -0.000
26 -0.000 0.000 -0.001 -0.001
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 -0.001 -0.001
36 0.000 0.000 -0.000 -0.000
37 -0.000 0.000 -0.000 -0.000
38 0.000 0.000 -0.000 -0.000
39 -0.000 0.000 -0.001 -0.001
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 -0.001 -0.001
45 -0.000 0.000 -0.001 -0.001
46 -0.000 0.000 -0.001 -0.001
47 0.000 0.000 -0.000 -0.000
48 0.000 0.000 -0.000 -0.000
49 -0.000 0.000 -0.001 -0.001
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 0.001 0.000 0.001
--------------------------------------------------
tot 0.00 0.00 -0.03 -0.03
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): 6276.237
User time (sec): 4935.553
System time (sec): 1340.684
Elapsed time (sec): 6280.548
Maximum memory used (kb): 213480.
Average memory used (kb): N/A
Minor page faults: 300627
Major page faults: 0
Voluntary context switches: 3328