iterations/neb0_image03_iter60_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 2024.09.23 10:25:31
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- 2 2.77 3 2.77 10 2.77 11 2.77 5 2.77 7 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 1 2.77 15 2.77 3 2.77 8 2.77 4 2.78 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 4 2.77 12 2.77 14 2.77 26 2.79 25 2.79
19 2.80
4 0.161 0.913 0.001- 6 2.77 12 2.77 9 2.77 3 2.77 8 2.77 2 2.78 26 2.79 23 2.79
32 2.81
5 0.911 0.413 0.001- 7 2.77 1 2.77 10 2.77 16 2.77 6 2.77 8 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 13 2.77 5 2.77 7 2.77 29 2.79 24 2.79
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 6 2.77 5 2.77 4 2.77 2 2.77 23 2.79 22 2.79
24 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 10 2.77 4 2.77 12 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 28 2.80
17 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 4 2.77 9 2.77 16 2.77 3 2.77 10 2.77 14 2.78 27 2.79 26 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 15 2.77 11 2.77 14 2.77 6 2.77 7 2.77 31 2.79 29 2.80
30 2.80
14 0.411 0.413 0.001- 13 2.77 7 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.78 25 2.79
31 2.80
15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.79
21 2.80
16 0.161 0.413 0.001- 8 2.77 5 2.77 15 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.80
22 2.81
17 0.744 0.746 0.080- 19 2.77 21 2.77 30 2.77 40 2.77 36 2.77 28 2.77 20 2.77 38 2.77
18 2.77 1 2.80 11 2.80 10 2.80
18 0.745 0.495 0.080- 41 2.75 36 2.76 20 2.77 24 2.77 17 2.77 25 2.77 29 2.78 19 2.78
44 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 41 2.76 45 2.76 21 2.77 17 2.77 23 2.77 38 2.77 18 2.78 25 2.78
26 2.78 1 2.79 3 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.75 18 2.77 27 2.77 17 2.77 24 2.77 28 2.77 36 2.77 22 2.77
35 2.78 5 2.79 16 2.80 10 2.80
21 0.495 0.996 0.080- 19 2.77 37 2.77 30 2.77 17 2.77 31 2.77 23 2.77 38 2.77 39 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.75 23 2.77 35 2.77 27 2.77 31 2.77 24 2.77 21 2.77 20 2.77
39 2.78 15 2.79 8 2.79 16 2.81
23 0.244 0.996 0.080- 45 2.74 24 2.76 22 2.77 21 2.77 19 2.77 32 2.77 39 2.78 26 2.78
46 2.78 8 2.79 4 2.79 2 2.80
24 0.995 0.245 0.080- 35 2.75 44 2.75 23 2.76 22 2.77 20 2.77 18 2.77 29 2.77 32 2.77
46 2.78 6 2.79 8 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.74 41 2.76 42 2.77 18 2.77 31 2.77 29 2.78 26 2.78 27 2.78
19 2.78 7 2.79 14 2.79 3 2.79
26 0.244 0.746 0.080- 43 2.74 45 2.76 32 2.76 28 2.77 27 2.78 25 2.78 23 2.78 19 2.78
47 2.78 4 2.79 3 2.79 12 2.80
27 0.244 0.495 0.079- 43 2.75 34 2.76 22 2.77 20 2.77 28 2.77 31 2.78 26 2.78 33 2.78
25 2.78 14 2.78 16 2.79 12 2.79
28 0.994 0.746 0.080- 34 2.75 32 2.77 30 2.77 17 2.77 26 2.77 20 2.77 40 2.77 27 2.77
47 2.78 9 2.79 10 2.80 12 2.80
29 0.745 0.245 0.080- 42 2.74 44 2.76 32 2.77 30 2.77 24 2.77 31 2.77 18 2.78 25 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 17 2.77 31 2.77 28 2.77 29 2.77 32 2.77
48 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.245 0.080- 42 2.75 33 2.75 21 2.77 30 2.77 22 2.77 29 2.77 25 2.77 27 2.78
37 2.78 13 2.79 15 2.79 14 2.80
32 0.995 0.995 0.080- 47 2.76 48 2.76 46 2.76 26 2.76 28 2.77 29 2.77 30 2.77 24 2.77
23 2.77 9 2.80 4 2.81 6 2.81
33 0.328 0.328 0.157- 22 2.75 31 2.75 49 2.75 39 2.76 37 2.77 35 2.78 27 2.78 34 2.78
51 2.78 43 2.78 42 2.79 50 2.83
34 0.077 0.578 0.156- 20 2.75 28 2.75 27 2.76 36 2.77 35 2.77 40 2.78 33 2.78 47 2.78
43 2.78 53 2.78 51 2.79 55 2.81
35 0.077 0.328 0.157- 24 2.75 44 2.75 51 2.75 46 2.76 22 2.77 39 2.77 36 2.77 34 2.77
33 2.78 20 2.78 58 2.81 57 2.82
36 0.828 0.578 0.157- 41 2.76 18 2.76 34 2.77 17 2.77 35 2.77 55 2.77 44 2.77 20 2.77
38 2.77 40 2.78 58 2.81 64 2.81
37 0.578 0.078 0.158- 40 2.76 38 2.77 21 2.77 30 2.77 33 2.77 39 2.77 42 2.77 48 2.78
31 2.78 52 2.79 50 2.80 56 2.80
38 0.578 0.829 0.158- 41 2.77 37 2.77 40 2.77 21 2.77 45 2.77 17 2.77 36 2.77 19 2.77
39 2.78 64 2.80 61 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.75 33 2.76 35 2.77 37 2.77 46 2.77 21 2.77 38 2.78 23 2.78
22 2.78 50 2.80 61 2.80 57 2.80
40 0.827 0.829 0.158- 30 2.76 48 2.76 37 2.76 17 2.77 38 2.77 28 2.77 55 2.77 47 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 62 2.74 18 2.75 19 2.76 36 2.76 25 2.76 38 2.77 43 2.78 42 2.78
60 2.79 44 2.79 45 2.80 64 2.82
42 0.579 0.328 0.157- 29 2.74 31 2.75 25 2.77 49 2.77 48 2.77 44 2.77 37 2.77 41 2.78
60 2.79 33 2.79 43 2.79 52 2.82
43 0.328 0.579 0.156- 26 2.74 25 2.74 27 2.75 47 2.77 62 2.77 41 2.78 34 2.78 33 2.78
49 2.78 42 2.79 53 2.79 45 2.79
44 0.830 0.327 0.157- 35 2.75 24 2.75 46 2.75 29 2.76 60 2.76 48 2.77 36 2.77 42 2.77
18 2.78 41 2.79 58 2.80 59 2.82
45 0.327 0.831 0.157- 62 2.73 23 2.74 46 2.75 39 2.75 19 2.76 26 2.76 38 2.77 47 2.77
43 2.79 41 2.80 61 2.82 63 2.82
46 0.078 0.079 0.158- 45 2.75 44 2.75 35 2.76 32 2.76 48 2.77 47 2.77 39 2.77 24 2.78
23 2.78 57 2.79 63 2.80 59 2.81
47 0.078 0.829 0.158- 53 2.75 32 2.76 48 2.76 46 2.77 43 2.77 45 2.77 40 2.77 28 2.78
26 2.78 34 2.78 63 2.81 54 2.81
48 0.829 0.078 0.158- 32 2.76 40 2.76 47 2.76 42 2.77 44 2.77 46 2.77 30 2.77 37 2.78
29 2.78 52 2.79 59 2.80 54 2.80
49 0.412 0.410 0.234- 33 2.75 42 2.77 50 2.77 52 2.77 53 2.78 43 2.78 51 2.79 60 2.79
62 2.83
50 0.411 0.161 0.237- 61 2.75 56 2.76 49 2.77 52 2.78 57 2.78 51 2.78 39 2.80 37 2.80
33 2.83
51 0.160 0.410 0.235- 58 2.75 35 2.75 57 2.76 50 2.78 33 2.78 55 2.79 49 2.79 34 2.79
53 2.79
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 2.79 37 2.79
42 2.82
53 0.161 0.662 0.235- 47 2.75 54 2.77 63 2.78 49 2.78 34 2.78 55 2.79 43 2.79 51 2.79
62 2.80
54 0.911 0.911 0.237- 52 2.76 56 2.77 53 2.77 59 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 54 2.77 40 2.77 51 2.79 53 2.79
34 2.81
56 0.661 0.912 0.237- 55 2.76 64 2.76 50 2.76 61 2.77 52 2.77 54 2.77 38 2.80 37 2.80
40 2.81
57 0.161 0.161 0.237- 63 2.75 51 2.76 61 2.76 59 2.77 58 2.77 50 2.78 46 2.79 39 2.80
35 2.82
58 0.911 0.411 0.237- 60 2.75 51 2.75 55 2.77 57 2.77 59 2.77 64 2.78 44 2.80 35 2.81
36 2.81
59 0.911 0.161 0.237- 63 2.76 60 2.76 57 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81
44 2.82
60 0.663 0.411 0.235- 66 2.72 58 2.75 59 2.76 44 2.76 64 2.77 52 2.78 42 2.79 41 2.79
49 2.79 62 2.81
61 0.411 0.913 0.237- 62 2.74 50 2.75 57 2.76 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80
45 2.82
62 0.411 0.666 0.233- 66 2.12 45 2.73 61 2.74 41 2.74 63 2.75 64 2.76 43 2.77 53 2.80
60 2.81 49 2.83
63 0.161 0.912 0.237- 62 2.75 57 2.75 59 2.76 61 2.77 54 2.78 53 2.78 46 2.80 47 2.81
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.76 60 2.77 58 2.78 61 2.78 38 2.80 36 2.81
41 2.82
65 0.535 0.428 0.325- 69 0.99 66 1.56
66 0.468 0.569 0.299- 69 1.02 65 1.56 62 2.12 60 2.72
67 0.247 0.505 0.330- 70 0.99 68 1.55
68 0.106 0.644 0.329- 70 0.97 67 1.55
69 0.444 0.514 0.321- 65 0.99 66 1.02
70 0.151 0.549 0.318- 68 0.97 67 0.99
71 0.596 0.334 0.378-
72 0.345 0.455 0.403-
73 0.474 0.458 0.397-
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)
0.660617090 0.662964350 0.000715160
0.411066480 0.912792240 0.000644470
0.410882960 0.662992040 0.000743660
0.160578630 0.912901390 0.000974970
0.910527050 0.412949050 0.000790160
0.910941560 0.162610330 0.001216270
0.660878130 0.412823850 0.000880450
0.160817800 0.162968630 0.000871620
0.910640750 0.912916470 0.001101140
0.910379640 0.663122710 0.000571890
0.660636180 0.912878460 0.000785480
0.160671940 0.662980170 0.000524060
0.660831940 0.162610500 0.001007720
0.411069080 0.412621690 0.000718860
0.410978510 0.162660080 0.000882970
0.160771020 0.412717570 0.000503150
0.744253280 0.745848750 0.079859400
0.744766400 0.495482170 0.079799810
0.494523180 0.746062030 0.079680820
0.994096310 0.495751570 0.079391770
0.494595400 0.995567750 0.080047380
0.244560410 0.245661090 0.079757750
0.244340200 0.996313410 0.079626490
0.994734500 0.245446180 0.080007520
0.494588130 0.495555960 0.079432040
0.244058690 0.745923290 0.079504690
0.244149990 0.495494060 0.079096700
0.994152010 0.745737260 0.079683770
0.744894420 0.245106910 0.079959260
0.744306480 0.995515650 0.080162070
0.494597340 0.245297230 0.079839520
0.994605450 0.995230550 0.080452690
0.327931690 0.327704850 0.156949670
0.077291240 0.578304710 0.156410340
0.077443190 0.328048700 0.157340000
0.827676990 0.578130120 0.157397310
0.577848970 0.078237220 0.157941530
0.577896600 0.828672100 0.157854400
0.327619250 0.079005730 0.157839580
0.827463970 0.829312760 0.157622460
0.578592790 0.578907040 0.156795290
0.579292830 0.327648870 0.156763580
0.327866940 0.578912350 0.156146710
0.829736310 0.327002870 0.157478130
0.326561490 0.831457860 0.156781410
0.077909380 0.078622440 0.158041400
0.077882640 0.828749700 0.157791610
0.828536840 0.078038260 0.158138440
0.411708700 0.410435690 0.234173440
0.411468060 0.160829580 0.237099300
0.160008570 0.410299930 0.234918040
0.661808730 0.160900460 0.236648890
0.160900130 0.661885810 0.234726090
0.910965830 0.911424290 0.237385980
0.909372900 0.662238340 0.235479520
0.661027130 0.911696210 0.237254210
0.161005830 0.160991970 0.237139080
0.911157750 0.411380420 0.236919370
0.911466980 0.161096290 0.237459070
0.663176790 0.411196080 0.235101410
0.411031410 0.912799000 0.237007090
0.411127750 0.665972570 0.233299190
0.161195250 0.912418860 0.237121380
0.661352630 0.662201080 0.237027110
0.534555170 0.427634770 0.325266500
0.468355450 0.569300360 0.298806010
0.247311180 0.505199350 0.329844260
0.106282290 0.644377350 0.328831680
0.443925070 0.513751690 0.321169140
0.150839010 0.548594280 0.318382530
0.595751520 0.334476650 0.377997360
0.345343650 0.454680020 0.403095700
0.473964310 0.458279400 0.397103450
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)
0.66061709 0.66296435 0.00071516
0.41106648 0.91279224 0.00064447
0.41088296 0.66299204 0.00074366
0.16057863 0.91290139 0.00097497
0.91052705 0.41294905 0.00079016
0.91094156 0.16261033 0.00121627
0.66087813 0.41282385 0.00088045
0.16081780 0.16296863 0.00087162
0.91064075 0.91291647 0.00110114
0.91037964 0.66312271 0.00057189
0.66063618 0.91287846 0.00078548
0.16067194 0.66298017 0.00052406
0.66083194 0.16261050 0.00100772
0.41106908 0.41262169 0.00071886
0.41097851 0.16266008 0.00088297
0.16077102 0.41271757 0.00050315
0.74425328 0.74584875 0.07985940
0.74476640 0.49548217 0.07979981
0.49452318 0.74606203 0.07968082
0.99409631 0.49575157 0.07939177
0.49459540 0.99556775 0.08004738
0.24456041 0.24566109 0.07975775
0.24434020 0.99631341 0.07962649
0.99473450 0.24544618 0.08000752
0.49458813 0.49555596 0.07943204
0.24405869 0.74592329 0.07950469
0.24414999 0.49549406 0.07909670
0.99415201 0.74573726 0.07968377
0.74489442 0.24510691 0.07995926
0.74430648 0.99551565 0.08016207
0.49459734 0.24529723 0.07983952
0.99460545 0.99523055 0.08045269
0.32793169 0.32770485 0.15694967
0.07729124 0.57830471 0.15641034
0.07744319 0.32804870 0.15734000
0.82767699 0.57813012 0.15739731
0.57784897 0.07823722 0.15794153
0.57789660 0.82867210 0.15785440
0.32761925 0.07900573 0.15783958
0.82746397 0.82931276 0.15762246
0.57859279 0.57890704 0.15679529
0.57929283 0.32764887 0.15676358
0.32786694 0.57891235 0.15614671
0.82973631 0.32700287 0.15747813
0.32656149 0.83145786 0.15678141
0.07790938 0.07862244 0.15804140
0.07788264 0.82874970 0.15779161
0.82853684 0.07803826 0.15813844
0.41170870 0.41043569 0.23417344
0.41146806 0.16082958 0.23709930
0.16000857 0.41029993 0.23491804
0.66180873 0.16090046 0.23664889
0.16090013 0.66188581 0.23472609
0.91096583 0.91142429 0.23738598
0.90937290 0.66223834 0.23547952
0.66102713 0.91169621 0.23725421
0.16100583 0.16099197 0.23713908
0.91115775 0.41138042 0.23691937
0.91146698 0.16109629 0.23745907
0.66317679 0.41119608 0.23510141
0.41103141 0.91279900 0.23700709
0.41112775 0.66597257 0.23329919
0.16119525 0.91241886 0.23712138
0.66135263 0.66220108 0.23702711
0.53455517 0.42763477 0.32526650
0.46835545 0.56930036 0.29880601
0.24731118 0.50519935 0.32984426
0.10628229 0.64437735 0.32883168
0.44392507 0.51375169 0.32116914
0.15083901 0.54859428 0.31838253
0.59575152 0.33447665 0.37799736
0.34534365 0.45468002 0.40309570
0.47396431 0.45827940 0.39710345
position of ions in cartesian coordinates (Angst):
10.99930424 6.36547636 0.02077712
9.61747003 8.76420795 0.01872341
8.23068064 6.36574223 0.02160512
6.84094158 8.76525596 0.02832523
12.38408362 3.96494535 0.02295605
11.00093926 1.56130901 0.03533558
9.61555720 3.96374324 0.02557920
2.68637905 1.56474924 0.02532266
15.15688821 8.76540075 0.03199077
13.76927429 6.36699686 0.01661478
12.38490207 8.76503580 0.02282009
5.45655050 6.36562826 0.01522521
8.22800009 1.56131064 0.02927670
6.84482880 3.96180219 0.02088462
5.45817517 1.56178669 0.02565241
4.07033098 3.96272279 0.01461772
12.38603570 7.16129395 2.32010818
11.00383018 4.75739011 2.31837694
9.61848559 7.16334177 2.31492000
13.76961914 4.75997676 2.30652240
11.00240858 9.55898003 2.32556945
4.07322637 2.35872391 2.31715500
8.23198796 9.56613951 2.31334158
12.38913946 2.35666044 2.32441142
8.23053800 4.75809861 2.30769234
6.84084196 7.16200965 2.30980300
5.45361247 4.75750427 2.29794990
15.15601966 7.16022348 2.31500570
9.61730698 2.35340293 2.32300935
13.77064131 9.55847979 2.32890147
6.84334354 2.35523029 2.31953061
16.54410029 9.55574239 2.33734468
5.45236076 3.14647006 4.55976645
4.06272298 5.55261375 4.54409761
2.67712615 3.14977155 4.57110648
12.38120624 5.55093741 4.57277147
6.84025728 0.75119752 4.58858237
11.00078301 7.95652536 4.58605104
4.07024582 0.75857640 4.58562048
13.77126273 7.96267669 4.57931262
9.62394167 5.55839704 4.55528134
8.23886603 3.14593256 4.55436008
6.84419891 5.55844802 4.53643852
11.01192655 3.13972997 4.57511949
8.22969873 7.98327294 4.55487809
1.29961294 0.75489622 4.59148384
5.45760887 7.95727044 4.58422684
9.61850547 0.74928720 4.59430308
6.83980223 3.94081323 6.80330322
5.45345547 1.54421107 6.88830651
4.04847570 3.93950973 6.82493564
8.22935014 1.54489163 6.87522101
5.45301390 6.35512072 6.81935903
15.15222052 8.75107353 6.89663525
13.75321020 6.35850555 6.84124799
12.38268275 8.75368438 6.89280701
2.67750620 1.54577027 6.88946221
12.38238051 3.94988409 6.88307911
10.99837154 1.54677190 6.89875869
9.63201875 3.94811415 6.83026298
9.61711869 8.76427286 6.88562758
8.24991701 6.39435990 6.77790415
6.84510311 8.76062293 6.88894798
11.00322795 6.35814780 6.88620921
8.29713087 4.10595083 9.44977631
8.34849726 5.46615815 8.68103526
5.54246105 4.85068997 9.58277128
4.75041416 6.18701261 9.55335339
7.76970887 4.93280557 9.33073812
4.71344143 5.26734797 9.24978038
8.45919132 3.21148974 10.98173497
6.34928581 4.36562678 11.71090228
7.79524307 4.40018636 11.53681296
--------------------------------------------------------------------------------------------------------
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 4611 (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) : 0.4225992E+04 (-0.2538749E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14384.197583
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006182 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847410
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403937.62983492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.94047492
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00356137
eigenvalues EBANDS = 2468.39176646
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.99215490 eV
energy without entropy = 4225.98859353 energy(sigma->0) = 4225.99096778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.4330816E+04 (-0.3928688E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14384.197583
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006182 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847410
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403937.62983492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.94047492
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00164025
eigenvalues EBANDS = -1862.42197564
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.82350831 eV
energy without entropy = -104.82514856 energy(sigma->0) = -104.82405506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3220555E+03 (-0.3012115E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14384.197583
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006182 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847410
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403937.62983492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.94047492
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01055984
eigenvalues EBANDS = -2184.48637548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.87898856 eV
energy without entropy = -426.88954840 energy(sigma->0) = -426.88250851
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10808
total energy-change (2. order) :-0.8460471E+01 (-0.8359341E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14384.197583
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006182 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847410
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403937.62983492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.94047492
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01122580
eigenvalues EBANDS = -2192.94751241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.33945954 eV
energy without entropy = -435.35068534 energy(sigma->0) = -435.34320147
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11112
total energy-change (2. order) :-0.2902605E+00 (-0.2895256E+00)
number of electron 674.0000010 magnetization 69.8691634
augmentation part 188.2894090 magnetization 53.6513495
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14384.197583
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006182 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99595E+01 rms(broyden)= 0.99591E+01
rms(prec ) = 0.10036E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847410
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403937.62983492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.94047492
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01124101
eigenvalues EBANDS = -2193.23778817
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.62972008 eV
energy without entropy = -435.64096109 energy(sigma->0) = -435.63346708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9701
total energy-change (2. order) : 0.4625926E+02 (-0.1115891E+02)
number of electron 674.0000011 magnetization 67.2576734
augmentation part 199.4719719 magnetization 50.7441603
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.910689 electrons x Angstroem
Tr[quadrupol] -14370.546523
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024263 eV
added-field ion interaction 7.715457 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73829E+01 rms(broyden)= 0.73823E+01
rms(prec ) = 0.79712E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8833
0.8833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.34348600
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403087.78837981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.61542525
PAW double counting = 52073.28759836 -50365.40069903
entropy T*S EENTRO = 0.00458555
eigenvalues EBANDS = -2919.20826263
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.37045703 eV
energy without entropy = -389.37504258 energy(sigma->0) = -389.37198555
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11420
total energy-change (2. order) :-0.4377303E+03 (-0.4747609E+02)
number of electron 674.0000009 magnetization 65.7890799
augmentation part 181.3234926 magnetization 45.2603423
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -6.678616 electrons x Angstroem
Tr[quadrupol] -14388.218079
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.304913 eV
added-field ion interaction -116.361633 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15557E+02 rms(broyden)= 0.15556E+02
rms(prec ) = 0.20874E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5829
1.0341 0.1316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1235.98574725
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403880.34358235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.75814841
PAW double counting = 55789.39662005 -54112.75310015
entropy T*S EENTRO = 0.00204483
eigenvalues EBANDS = -2400.92244189
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -827.10077458 eV
energy without entropy = -827.10281941 energy(sigma->0) = -827.10145619
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9932
total energy-change (2. order) : 0.3313823E+03 (-0.1067270E+02)
number of electron 674.0000010 magnetization 62.8650818
augmentation part 195.3145937 magnetization 51.1474357
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 1.422745 electrons x Angstroem
Tr[quadrupol] -14387.452858
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.059219 eV
added-field ion interaction 37.523367 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91507E+01 rms(broyden)= 0.91504E+01
rms(prec ) = 0.10219E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6126
1.3621 0.3144 0.1615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.11644055
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403708.44454668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.34844007
PAW double counting = 57750.73034824 -56098.30117793
entropy T*S EENTRO = -0.00691360
eigenvalues EBANDS = -2371.93681835
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.71843843 eV
energy without entropy = -495.71152483 energy(sigma->0) = -495.71613390
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10176
total energy-change (2. order) : 0.5698319E+02 (-0.6647862E+01)
number of electron 674.0000010 magnetization 60.1499737
augmentation part 198.8616423 magnetization 49.0762833
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.224885 electrons x Angstroem
Tr[quadrupol] -14367.635669
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.043893 eV
added-field ion interaction -39.614240 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66419E+01 rms(broyden)= 0.66416E+01
rms(prec ) = 0.92260E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7102
1.6883 0.6757 0.3581 0.1184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.99415965
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403097.49327889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.15671178
PAW double counting = 60575.55760676 -58953.75479310
entropy T*S EENTRO = -0.01580125
eigenvalues EBANDS = -2822.95564133
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -438.73524712 eV
energy without entropy = -438.71944587 energy(sigma->0) = -438.72998003
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10348
total energy-change (2. order) : 0.6713357E+02 (-0.3898000E+01)
number of electron 674.0000010 magnetization 57.8635082
augmentation part 199.7668762 magnetization 42.2591616
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.940672 electrons x Angstroem
Tr[quadrupol] -14397.367200
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.110183 eV
added-field ion interaction -62.763646 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24539E+01 rms(broyden)= 0.24537E+01
rms(prec ) = 0.31714E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7188
1.7945 0.6724 0.6724 0.3346 0.1201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1290.77846378
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403786.34783416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.64206757
PAW double counting = 60984.29112905 -59356.59167333
entropy T*S EENTRO = -0.02613046
eigenvalues EBANDS = -2053.12349275
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.60168103 eV
energy without entropy = -371.57555057 energy(sigma->0) = -371.59297088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10358
total energy-change (2. order) :-0.4291745E+01 (-0.1426104E+01)
number of electron 674.0000011 magnetization 56.2754372
augmentation part 201.2177376 magnetization 39.1330997
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.325928 electrons x Angstroem
Tr[quadrupol] -14395.633785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003108 eV
added-field ion interaction -13.458262 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34113E+01 rms(broyden)= 0.34107E+01
rms(prec ) = 0.42977E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7168
2.1334 0.7210 0.5113 0.5113 0.3033 0.1203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.19092305
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403683.49100807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74641854
PAW double counting = 61654.11851051 -60031.83783304
entropy T*S EENTRO = 0.00202047
eigenvalues EBANDS = -2202.39824669
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.89342596 eV
energy without entropy = -375.89544643 energy(sigma->0) = -375.89409945
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9998
total energy-change (2. order) : 0.3814385E+01 (-0.4061390E+00)
number of electron 674.0000011 magnetization 55.0862981
augmentation part 200.9618683 magnetization 38.5568998
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.004245 electrons x Angstroem
Tr[quadrupol] -14392.589144
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.187944 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17964E+01 rms(broyden)= 0.17963E+01
rms(prec ) = 0.21454E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6825
2.1198 0.5740 0.5740 0.1203 0.5443 0.5443 0.3008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.84023580
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403627.07167606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.20787849
PAW double counting = 62318.08404260 -60702.34337083
entropy T*S EENTRO = 0.00079881
eigenvalues EBANDS = -2260.57273925
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.07904116 eV
energy without entropy = -372.07983997 energy(sigma->0) = -372.07930743
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10116
total energy-change (2. order) :-0.2341350E+01 (-0.2059351E+00)
number of electron 674.0000011 magnetization 53.8852724
augmentation part 200.9361992 magnetization 38.6085441
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.069278 electrons x Angstroem
Tr[quadrupol] -14388.113300
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000140 eV
added-field ion interaction 2.653924 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15118E+01 rms(broyden)= 0.15117E+01
rms(prec ) = 0.16091E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6671
2.0580 0.6747 0.6747 0.6158 0.6158 0.1203 0.2888 0.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.30607618
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403539.89675255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.97935615
PAW double counting = 62320.88549717 -60704.94472433
entropy T*S EENTRO = -0.00798701
eigenvalues EBANDS = -2350.51764623
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.42039135 eV
energy without entropy = -374.41240434 energy(sigma->0) = -374.41772901
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10169
total energy-change (2. order) :-0.3024809E+01 (-0.9563388E-01)
number of electron 674.0000011 magnetization 52.6248626
augmentation part 200.8864523 magnetization 36.4030993
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.159557 electrons x Angstroem
Tr[quadrupol] -14385.450338
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000745 eV
added-field ion interaction 5.160250 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10990E+01 rms(broyden)= 0.10989E+01
rms(prec ) = 0.11822E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6686
2.0469 0.8973 0.8973 0.5045 0.5045 0.5337 0.3109 0.1203 0.2021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.81179812
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403489.62674761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.26700276
PAW double counting = 62184.11496685 -60565.92233998
entropy T*S EENTRO = -0.00254001
eigenvalues EBANDS = -2405.86312939
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.44519999 eV
energy without entropy = -377.44265998 energy(sigma->0) = -377.44435332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10305
total energy-change (2. order) :-0.3496822E+01 (-0.8384833E-01)
number of electron 674.0000011 magnetization 48.5439354
augmentation part 200.7537777 magnetization 32.8103616
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.272512 electrons x Angstroem
Tr[quadrupol] -14385.091289
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002173 eV
added-field ion interaction 6.374143 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98112E+00 rms(broyden)= 0.98111E+00
rms(prec ) = 0.10326E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7494
2.1499 1.3064 1.3064 0.6848 0.5412 0.5412 0.1203 0.3455 0.3008 0.1974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.02426306
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403488.25882672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.77484422
PAW double counting = 62164.14279675 -60544.61534129
entropy T*S EENTRO = -0.00615672
eigenvalues EBANDS = -2410.77939072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.94202213 eV
energy without entropy = -380.93586542 energy(sigma->0) = -380.93996990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11997
total energy-change (2. order) :-0.9116195E+01 (-0.2780683E+00)
number of electron 674.0000010 magnetization 46.4940808
augmentation part 200.4983212 magnetization 31.8505913
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.450316 electrons x Angstroem
Tr[quadrupol] -14382.504430
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005933 eV
added-field ion interaction 22.625256 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11230E+01 rms(broyden)= 0.11229E+01
rms(prec ) = 0.12761E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7382
2.2331 1.3072 1.3072 0.8081 0.5648 0.5648 0.4499 0.1203 0.3003 0.2670
0.1978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.27161635
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403442.41438542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.74470151
PAW double counting = 62311.96751757 -60691.93337497
entropy T*S EENTRO = -0.00735885
eigenvalues EBANDS = -2476.46272299
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.05821753 eV
energy without entropy = -390.05085868 energy(sigma->0) = -390.05576458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10850
total energy-change (2. order) :-0.1549205E+01 (-0.9034414E-01)
number of electron 674.0000010 magnetization 45.2640867
augmentation part 200.4254864 magnetization 30.9123499
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.514653 electrons x Angstroem
Tr[quadrupol] -14381.811423
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007749 eV
added-field ion interaction 30.464334 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90603E+00 rms(broyden)= 0.90601E+00
rms(prec ) = 0.10554E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7198
2.1333 1.3483 1.1202 1.1202 0.5792 0.5792 0.5577 0.1203 0.3266 0.3140
0.2467 0.1921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.10887758
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403428.64085604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.07740783
PAW double counting = 62314.49691521 -60694.03627617
entropy T*S EENTRO = -0.01191930
eigenvalues EBANDS = -2499.37736138
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.60742301 eV
energy without entropy = -391.59550371 energy(sigma->0) = -391.60344991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10270
total energy-change (2. order) :-0.1719921E+01 (-0.3190670E-01)
number of electron 674.0000010 magnetization 43.4276838
augmentation part 200.3461712 magnetization 29.6008597
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.545199 electrons x Angstroem
Tr[quadrupol] -14382.171973
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008696 eV
added-field ion interaction 33.899121 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72880E+00 rms(broyden)= 0.72879E+00
rms(prec ) = 0.80663E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7356
2.0307 2.0307 0.9437 0.9437 0.5719 0.5719 0.6572 0.6572 0.1203 0.3054
0.3136 0.2219 0.1951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.54271772
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403436.93627023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.74973793
PAW double counting = 62224.79083981 -60603.48986939
entropy T*S EENTRO = -0.01098320
eigenvalues EBANDS = -2495.74930582
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.32734393 eV
energy without entropy = -393.31636072 energy(sigma->0) = -393.32368286
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11063
total energy-change (2. order) :-0.2661146E+01 (-0.4338665E-01)
number of electron 674.0000010 magnetization 40.0992843
augmentation part 200.3443650 magnetization 27.0165827
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.562857 electrons x Angstroem
Tr[quadrupol] -14381.960291
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009268 eV
added-field ion interaction 36.676451 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72542E+00 rms(broyden)= 0.72541E+00
rms(prec ) = 0.79840E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7685
2.2751 2.2751 1.0709 1.0709 0.5578 0.5578 0.8030 0.7173 0.1203 0.3276
0.2983 0.2664 0.2249 0.1934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.31947539
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403430.81105264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.83973536
PAW double counting = 62127.58528177 -60505.61291029
entropy T*S EENTRO = -0.01308163
eigenvalues EBANDS = -2506.07172692
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.98848969 eV
energy without entropy = -395.97540806 energy(sigma->0) = -395.98412915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11985
total energy-change (2. order) :-0.3144418E+01 (-0.8668465E-01)
number of electron 674.0000010 magnetization 35.5840746
augmentation part 200.3795413 magnetization 23.6168662
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.576817 electrons x Angstroem
Tr[quadrupol] -14381.429160
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009734 eV
added-field ion interaction 35.865095 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69724E+00 rms(broyden)= 0.69723E+00
rms(prec ) = 0.78560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8269
2.6249 2.6249 1.3009 1.3009 0.7343 0.7343 0.5630 0.5630 0.5544 0.1203
0.3093 0.3093 0.2609 0.1944 0.2088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.50765401
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403421.33382828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.72612353
PAW double counting = 62039.65097714 -60417.23757487
entropy T*S EENTRO = -0.01249717
eigenvalues EBANDS = -2516.20955159
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.13290796 eV
energy without entropy = -399.12041079 energy(sigma->0) = -399.12874224
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12646
total energy-change (2. order) :-0.3913157E+01 (-0.1324932E+00)
number of electron 674.0000010 magnetization 28.3774810
augmentation part 200.2812377 magnetization 17.8769398
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.542408 electrons x Angstroem
Tr[quadrupol] -14381.777511
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008607 eV
added-field ion interaction 28.870578 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56320E+00 rms(broyden)= 0.56319E+00
rms(prec ) = 0.61275E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9249
4.4994 2.2654 1.4687 1.4687 0.8056 0.8056 0.5665 0.5665 0.6076 0.1203
0.3368 0.3368 0.3080 0.2419 0.1939 0.2065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.51426366
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403435.46498541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.94779961
PAW double counting = 61924.25908568 -60300.88305537
entropy T*S EENTRO = -0.01364268
eigenvalues EBANDS = -2497.18131966
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.04606490 eV
energy without entropy = -403.03242222 energy(sigma->0) = -403.04151734
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13553
total energy-change (2. order) :-0.5563894E+01 (-0.2480153E+00)
number of electron 674.0000010 magnetization 25.1109283
augmentation part 200.0281425 magnetization 17.3185278
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.426121 electrons x Angstroem
Tr[quadrupol] -14383.346544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005312 eV
added-field ion interaction 17.595414 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49106E+00 rms(broyden)= 0.49103E+00
rms(prec ) = 0.50558E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9350
5.1786 2.2368 1.5316 1.5316 0.8150 0.8150 0.5662 0.5662 0.5257 0.4814
0.1203 0.3310 0.3059 0.2443 0.2443 0.1947 0.2061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.24239480
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403476.02464903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.73670059
PAW double counting = 61787.64149163 -60163.17252856
entropy T*S EENTRO = -0.01985906
eigenvalues EBANDS = -2447.78929838
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.60995875 eV
energy without entropy = -408.59009969 energy(sigma->0) = -408.60333906
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11727
total energy-change (2. order) :-0.2384868E+01 (-0.4844175E-01)
number of electron 674.0000010 magnetization 23.1268665
augmentation part 199.9627612 magnetization 16.7833186
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.321413 electrons x Angstroem
Tr[quadrupol] -14384.330087
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003022 eV
added-field ion interaction 12.312836 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49545E+00 rms(broyden)= 0.49544E+00
rms(prec ) = 0.50505E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9063
5.3846 2.2520 1.5544 1.5544 0.8081 0.8081 0.5659 0.5659 0.5140 0.5140
0.3321 0.3053 0.1203 0.2380 0.2380 0.1969 0.2048 0.1565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.96210582
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403490.96961806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.68865350
PAW double counting = 61753.83741498 -60129.45342787
entropy T*S EENTRO = -0.02678948
eigenvalues EBANDS = -2427.80895487
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.99482671 eV
energy without entropy = -410.96803722 energy(sigma->0) = -410.98589688
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10952
total energy-change (2. order) :-0.9701296E+00 (-0.1731626E-01)
number of electron 674.0000010 magnetization 23.0815796
augmentation part 199.9543156 magnetization 17.7100271
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.233267 electrons x Angstroem
Tr[quadrupol] -14384.928549
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001592 eV
added-field ion interaction 7.544141 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49223E+00 rms(broyden)= 0.49222E+00
rms(prec ) = 0.49729E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8707
5.2893 2.2338 1.5437 1.5437 0.8176 0.8176 0.5658 0.5658 0.5359 0.5359
0.2387 0.1203 0.3297 0.3043 0.2595 0.2595 0.2066 0.1956 0.1807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.19484116
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403498.73477848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.83290981
PAW double counting = 61727.54143051 -60103.26203301
entropy T*S EENTRO = -0.02850513
eigenvalues EBANDS = -2415.28461039
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.96495627 eV
energy without entropy = -411.93645114 energy(sigma->0) = -411.95545456
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10871
total energy-change (2. order) :-0.3392355E-01 (-0.1334327E-02)
number of electron 674.0000010 magnetization 22.7460778
augmentation part 199.9551162 magnetization 17.3979351
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.230134 electrons x Angstroem
Tr[quadrupol] -14384.914074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001549 eV
added-field ion interaction 6.756185 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49085E+00 rms(broyden)= 0.49085E+00
rms(prec ) = 0.49600E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8270
5.2925 2.2345 1.5436 1.5436 0.8173 0.8173 0.5658 0.5658 0.5359 0.5359
0.2204 0.1203 0.3297 0.3043 0.2595 0.2595 0.2066 0.1954 0.1795 0.0118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.40692816
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403498.96806026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.80240959
PAW double counting = 61726.64168858 -60102.36539243
entropy T*S EENTRO = -0.02854444
eigenvalues EBANDS = -2414.26369830
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.99887983 eV
energy without entropy = -411.97033539 energy(sigma->0) = -411.98936501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10397
total energy-change (2. order) :-0.6834283E-01 (-0.7017524E-03)
number of electron 674.0000010 magnetization 25.2379413
augmentation part 199.9478826 magnetization 20.0966553
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.222297 electrons x Angstroem
Tr[quadrupol] -14385.011068
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001446 eV
added-field ion interaction 5.862841 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50342E+00 rms(broyden)= 0.50342E+00
rms(prec ) = 0.50798E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9190
5.4748 1.8118 2.0862 1.5870 1.5870 0.8457 0.8457 0.5640 0.5640 0.6616
0.6616 0.4036 0.4036 0.1203 0.3137 0.3137 0.2672 0.2452 0.1941 0.2065
0.1421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.51368771
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403500.63330677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.73942423
PAW double counting = 61718.47893086 -60094.14787641
entropy T*S EENTRO = -0.02803475
eigenvalues EBANDS = -2411.76583679
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.06722265 eV
energy without entropy = -412.03918790 energy(sigma->0) = -412.05787773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14693
total energy-change (2. order) : 0.4012113E+00 (-0.1371060E-01)
number of electron 674.0000010 magnetization 27.2740297
augmentation part 200.0453551 magnetization 20.2748765
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.231079 electrons x Angstroem
Tr[quadrupol] -14384.307347
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001562 eV
added-field ion interaction 6.783901 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42621E+00 rms(broyden)= 0.42620E+00
rms(prec ) = 0.43543E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9918
6.0814 2.8531 2.0753 1.6775 1.6775 0.9304 0.9304 0.5645 0.5645 0.6843
0.6843 0.4353 0.4353 0.4156 0.1203 0.3082 0.3082 0.2881 0.2436 0.1941
0.2065 0.1413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.43463181
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403489.51146682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.22977493
PAW double counting = 61785.59061894 -60161.94871694
entropy T*S EENTRO = -0.02284845
eigenvalues EBANDS = -2423.21379404
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.66601130 eV
energy without entropy = -411.64316285 energy(sigma->0) = -411.65839515
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15353
total energy-change (2. order) : 0.2856333E+00 (-0.1814102E-01)
number of electron 674.0000010 magnetization 30.9797794
augmentation part 200.0941816 magnetization 22.6005282
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.195901 electrons x Angstroem
Tr[quadrupol] -14384.177999
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001123 eV
added-field ion interaction 5.166670 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49202E+00 rms(broyden)= 0.49201E+00
rms(prec ) = 0.50770E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0758
6.7690 4.3452 2.0916 1.7619 1.7619 1.0226 1.0226 0.5649 0.5649 0.6900
0.6900 0.4962 0.4962 0.4041 0.1203 0.3144 0.3007 0.3007 0.1941 0.2064
0.2419 0.2419 0.1414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.81783942
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403489.03540361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.82409600
PAW double counting = 61820.90047525 -60197.65253833
entropy T*S EENTRO = -0.00984936
eigenvalues EBANDS = -2422.00078663
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.38037798 eV
energy without entropy = -411.37052862 energy(sigma->0) = -411.37709486
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16459
total energy-change (2. order) : 0.1112520E+01 (-0.3113396E-01)
number of electron 674.0000011 magnetization 33.3093646
augmentation part 200.1373561 magnetization 23.4785542
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.144686 electrons x Angstroem
Tr[quadrupol] -14384.034458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000612 eV
added-field ion interaction 3.815943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68148E+00 rms(broyden)= 0.68147E+00
rms(prec ) = 0.70284E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0544
6.5062 5.0269 2.0895 1.7577 1.7577 1.0328 1.0328 0.5649 0.5649 0.6822
0.6822 0.5152 0.5152 0.3868 0.3175 0.3021 0.3021 0.1203 0.2428 0.2428
0.1942 0.2064 0.1418 0.1195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.46762284
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403489.77679159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.48992991
PAW double counting = 61855.47426472 -60232.72773831
entropy T*S EENTRO = -0.01105553
eigenvalues EBANDS = -2419.95987895
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.26785764 eV
energy without entropy = -410.25680210 energy(sigma->0) = -410.26417246
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14013
total energy-change (2. order) : 0.1117964E+01 (-0.8104005E-02)
number of electron 674.0000011 magnetization 25.2688200
augmentation part 200.1604152 magnetization 14.9308101
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.173811 electrons x Angstroem
Tr[quadrupol] -14383.404063
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000884 eV
added-field ion interaction 4.584075 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75855E+00 rms(broyden)= 0.75855E+00
rms(prec ) = 0.77554E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0224
8.0660 2.7928 2.1436 1.8000 1.8000 1.0294 1.0294 0.6430 0.5648 0.5648
0.6884 0.6884 0.5168 0.5168 0.1203 0.3940 0.3245 0.3100 0.3100 0.2670
0.2453 0.1941 0.2064 0.2031 0.1413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.23548369
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403482.41714047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.70986503
PAW double counting = 61881.96399745 -60259.38898998
entropy T*S EENTRO = -0.00336758
eigenvalues EBANDS = -2428.02553150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.14989409 eV
energy without entropy = -409.14652651 energy(sigma->0) = -409.14877156
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16844
total energy-change (2. order) :-0.1964002E+01 (-0.9129004E-01)
number of electron 674.0000010 magnetization 20.5801321
augmentation part 200.0923673 magnetization 12.3603964
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.004998 electrons x Angstroem
Tr[quadrupol] -14386.195579
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.072172 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53775E+00 rms(broyden)= 0.53773E+00
rms(prec ) = 0.56364E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1411
11.2668 1.6796 1.6796 2.1385 1.9264 1.9264 1.0815 1.0815 0.7389 0.7389
0.5645 0.5645 0.5978 0.5978 0.4052 0.4052 0.1203 0.3128 0.3128 0.2833
0.2686 0.2432 0.2065 0.1941 0.1934 0.1413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.58011937
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403515.03661632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.47131183
PAW double counting = 61778.32133295 -60155.26098814
entropy T*S EENTRO = -0.00760155
eigenvalues EBANDS = -2390.95724380
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.11389640 eV
energy without entropy = -411.10629485 energy(sigma->0) = -411.11136255
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16021
total energy-change (2. order) :-0.1329775E+01 (-0.3245235E-01)
number of electron 674.0000010 magnetization 17.2205503
augmentation part 200.0488543 magnetization 10.9301406
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.166158 electrons x Angstroem
Tr[quadrupol] -14388.342841
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000808 eV
added-field ion interaction -0.911955 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49013E+00 rms(broyden)= 0.49011E+00
rms(prec ) = 0.50762E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2046
13.4040 2.0859 2.0111 2.0111 1.7264 1.7264 1.1245 1.1245 0.7775 0.7775
0.5644 0.5644 0.5850 0.5850 0.4298 0.4298 0.1203 0.3242 0.3242 0.3003
0.3003 0.2506 0.2433 0.2065 0.1941 0.1909 0.1413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.73952970
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403535.14214952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.87535680
PAW double counting = 61734.37760278 -60111.48284804
entropy T*S EENTRO = -0.02404643
eigenvalues EBANDS = -2369.56290580
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.44367124 eV
energy without entropy = -412.41962482 energy(sigma->0) = -412.43565577
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14998
total energy-change (2. order) :-0.1108324E+01 (-0.1495580E-01)
number of electron 674.0000010 magnetization 13.3613825
augmentation part 200.0182794 magnetization 8.8606232
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.221434 electrons x Angstroem
Tr[quadrupol] -14389.416688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001434 eV
added-field ion interaction -11.125500 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49770E+00 rms(broyden)= 0.49769E+00
rms(prec ) = 0.51042E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2634
15.6302 2.1128 2.1128 2.0318 1.6806 1.6806 1.1599 1.1599 0.7988 0.7988
0.5644 0.5644 0.5707 0.5707 0.5399 0.4497 0.4006 0.1203 0.3071 0.3071
0.3057 0.2831 0.2516 0.2409 0.2064 0.1941 0.1907 0.1413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.52535855
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403546.83794820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.51744760
PAW double counting = 61711.19051355 -60088.57496829
entropy T*S EENTRO = -0.02819863
eigenvalues EBANDS = -2347.11998891
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.55199506 eV
energy without entropy = -413.52379643 energy(sigma->0) = -413.54259551
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14525
total energy-change (2. order) :-0.9837676E+00 (-0.1103225E-01)
number of electron 674.0000010 magnetization 10.9371527
augmentation part 200.0057858 magnetization 8.3668994
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.286454 electrons x Angstroem
Tr[quadrupol] -14390.231365
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002401 eV
added-field ion interaction -20.375006 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52501E+00 rms(broyden)= 0.52500E+00
rms(prec ) = 0.53459E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2664
16.6875 2.1470 2.1470 1.9915 1.6471 1.6471 1.1761 1.1761 0.8004 0.8004
0.5645 0.5645 0.5760 0.5760 0.5375 0.5375 0.1203 0.3369 0.3369 0.3329
0.3051 0.2944 0.2569 0.2420 0.1413 0.2064 0.1946 0.1946 0.1876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.27488548
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403552.72796097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.30177858
PAW double counting = 61677.55061412 -60055.08134899
entropy T*S EENTRO = -0.01304969
eigenvalues EBANDS = -2331.61647047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.53576266 eV
energy without entropy = -414.52271297 energy(sigma->0) = -414.53141276
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12463
total energy-change (2. order) :-0.6103770E+00 (-0.3241973E-02)
number of electron 674.0000010 magnetization 9.3638361
augmentation part 200.0140825 magnetization 7.6769968
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.313325 electrons x Angstroem
Tr[quadrupol] -14390.634669
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002872 eV
added-field ion interaction -25.090869 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49465E+00 rms(broyden)= 0.49464E+00
rms(prec ) = 0.50368E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2368
16.9350 2.1483 2.1483 1.9752 1.6421 1.6421 1.1786 1.1786 0.7935 0.7935
0.5645 0.5645 0.5603 0.5603 0.5514 0.5514 0.3464 0.3464 0.1203 0.3288
0.3035 0.2977 0.2601 0.2416 0.2063 0.1943 0.1995 0.1888 0.1412 0.1403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.55855146
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403554.15829455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.57200601
PAW double counting = 61656.96014410 -60034.54350014
entropy T*S EENTRO = 0.00052863
eigenvalues EBANDS = -2325.31136446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.14613969 eV
energy without entropy = -415.14666832 energy(sigma->0) = -415.14631590
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10737
total energy-change (2. order) :-0.2080393E+00 (-0.1264390E-02)
number of electron 674.0000010 magnetization 9.0575307
augmentation part 200.0215662 magnetization 7.7854572
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.319868 electrons x Angstroem
Tr[quadrupol] -14390.823366
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002993 eV
added-field ion interaction -26.569162 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45389E+00 rms(broyden)= 0.45389E+00
rms(prec ) = 0.46515E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2061
16.9095 2.1448 2.1448 1.9838 1.6354 1.6354 1.1801 1.1801 0.7929 0.7929
0.5646 0.5646 0.5874 0.5874 0.5519 0.5519 0.1767 0.3636 0.3636 0.1203
0.3264 0.3012 0.3012 0.2631 0.2414 0.2287 0.2065 0.1942 0.1906 0.1413
0.1622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.08013737
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403553.14602747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.30206529
PAW double counting = 61648.19337748 -60025.80650761
entropy T*S EENTRO = 0.00937821
eigenvalues EBANDS = -2324.76239152
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.35417898 eV
energy without entropy = -415.36355719 energy(sigma->0) = -415.35730505
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10373
total energy-change (2. order) :-0.2927181E-01 (-0.2214126E-03)
number of electron 674.0000010 magnetization 7.7118888
augmentation part 200.0254461 magnetization 6.5063728
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.313730 electrons x Angstroem
Tr[quadrupol] -14390.780330
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002880 eV
added-field ion interaction -26.995436 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44306E+00 rms(broyden)= 0.44306E+00
rms(prec ) = 0.45487E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2411
17.4691 2.1979 2.1979 1.9197 1.7104 1.7104 1.1738 1.1738 0.8552 0.8552
0.8039 0.8039 0.5645 0.5645 0.6011 0.6011 0.5321 0.5321 0.3763 0.3763
0.1203 0.3235 0.3039 0.2991 0.2681 0.2453 0.2411 0.2064 0.1941 0.1906
0.1413 0.1631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.65397747
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403551.79950560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.26023765
PAW double counting = 61650.12261064 -60027.76620161
entropy T*S EENTRO = 0.01113339
eigenvalues EBANDS = -2325.64149200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.38345079 eV
energy without entropy = -415.39458418 energy(sigma->0) = -415.38716192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12395
total energy-change (2. order) :-0.1714401E+00 (-0.1240011E-02)
number of electron 674.0000010 magnetization 4.1056009
augmentation part 200.0416459 magnetization 3.1080206
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.312610 electrons x Angstroem
Tr[quadrupol] -14390.590871
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002859 eV
added-field ion interaction -26.899058 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36966E+00 rms(broyden)= 0.36966E+00
rms(prec ) = 0.37539E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3623
20.6196 2.2840 2.2840 1.9664 1.9664 1.8841 1.2823 1.2823 1.1969 1.1969
0.7913 0.7913 0.5645 0.5645 0.6654 0.6654 0.5800 0.5800 0.4003 0.4003
0.1203 0.3117 0.3117 0.3104 0.2877 0.2634 0.2468 0.2412 0.2064 0.1941
0.1907 0.1413 0.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.75037517
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403541.61494840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.01048651
PAW double counting = 61663.92328000 -60041.78814575
entropy T*S EENTRO = 0.01730465
eigenvalues EBANDS = -2335.62903234
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.55489088 eV
energy without entropy = -415.57219553 energy(sigma->0) = -415.56065910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15198
total energy-change (2. order) :-0.2632073E+00 (-0.5259216E-02)
number of electron 674.0000010 magnetization 2.7100820
augmentation part 200.0985717 magnetization 2.0950849
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.311533 electrons x Angstroem
Tr[quadrupol] -14390.415799
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002839 eV
added-field ion interaction -25.876864 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22295E+00 rms(broyden)= 0.22294E+00
rms(prec ) = 0.23836E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3812
21.8595 2.5031 2.5031 1.9744 1.9744 1.7525 1.2947 1.2947 1.1919 1.1919
0.7999 0.7999 0.5646 0.5646 0.6633 0.6633 0.6321 0.6321 0.4000 0.4000
0.1203 0.3365 0.3249 0.2985 0.2985 0.2865 0.2565 0.2420 0.2420 0.2065
0.1941 0.1906 0.1413 0.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.77258884
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403518.03984589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.57096566
PAW double counting = 61667.75990376 -60045.99141158
entropy T*S EENTRO = 0.00627951
eigenvalues EBANDS = -2359.67236778
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.81809821 eV
energy without entropy = -415.82437771 energy(sigma->0) = -415.82019138
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13074
total energy-change (2. order) :-0.7600804E-02 (-0.1216124E-02)
number of electron 674.0000011 magnetization 2.0169265
augmentation part 200.1244016 magnetization 1.6807725
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.294711 electrons x Angstroem
Tr[quadrupol] -14390.253112
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002541 eV
added-field ion interaction -23.600302 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18718E+00 rms(broyden)= 0.18718E+00
rms(prec ) = 0.20678E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3736
22.3080 2.7357 2.7357 1.9395 1.9395 1.2999 1.2999 1.6067 1.1646 1.1646
0.8242 0.8242 0.5646 0.5646 0.6658 0.6658 0.6726 0.6726 0.4102 0.4102
0.4001 0.1203 0.3198 0.3142 0.3142 0.2922 0.2651 0.2432 0.2432 0.1413
0.2065 0.1941 0.1907 0.2007 0.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.04944982
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403503.98363725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.45696786
PAW double counting = 61678.22693880 -60056.68794667
entropy T*S EENTRO = 0.00155888
eigenvalues EBANDS = -2375.66481973
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82569901 eV
energy without entropy = -415.82725789 energy(sigma->0) = -415.82621864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11525
total energy-change (2. order) :-0.7909886E-01 (-0.5862461E-03)
number of electron 674.0000011 magnetization 1.3296029
augmentation part 200.1378883 magnetization 1.1454074
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.276876 electrons x Angstroem
Tr[quadrupol] -14390.035885
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002243 eV
added-field ion interaction -20.519842 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14874E+00 rms(broyden)= 0.14874E+00
rms(prec ) = 0.16387E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3814
22.7579 2.9913 2.9913 1.9832 1.9832 1.3044 1.3044 1.3942 1.0776 1.0776
0.9843 0.9843 0.7726 0.7726 0.5645 0.5645 0.6632 0.6632 0.5128 0.4337
0.4041 0.4041 0.1203 0.3138 0.3063 0.3063 0.2832 0.2580 0.2463 0.2412
0.2064 0.1941 0.1413 0.1906 0.1629 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.13020781
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403491.78808178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.29674064
PAW double counting = 61695.67193957 -60074.34649616
entropy T*S EENTRO = 0.00008034
eigenvalues EBANDS = -2390.64497756
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.90479787 eV
energy without entropy = -415.90487822 energy(sigma->0) = -415.90482465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11925
total energy-change (2. order) :-0.2053903E+00 (-0.7849978E-03)
number of electron 674.0000011 magnetization 0.8114218
augmentation part 200.1559175 magnetization 0.7798069
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.241377 electrons x Angstroem
Tr[quadrupol] -14389.485448
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001705 eV
added-field ion interaction -16.448619 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11428E+00 rms(broyden)= 0.11428E+00
rms(prec ) = 0.12381E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3921
23.2989 2.9561 2.9561 2.1046 2.1046 1.3054 1.3054 1.4868 1.1944 1.1944
1.1142 1.1142 0.7977 0.7977 0.5645 0.5645 0.6200 0.6200 0.5660 0.5660
0.3997 0.3997 0.1203 0.3403 0.3231 0.3013 0.3013 0.2843 0.2563 0.2427
0.2433 0.2065 0.1941 0.1413 0.1906 0.1629 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.20196944
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403471.08458250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.99390865
PAW double counting = 61720.26501120 -60099.20092122
entropy T*S EENTRO = -0.00060860
eigenvalues EBANDS = -2415.06075444
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.11018820 eV
energy without entropy = -416.10957960 energy(sigma->0) = -416.10998533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11623
total energy-change (2. order) :-0.2047712E+00 (-0.5893532E-03)
number of electron 674.0000011 magnetization 0.4354596
augmentation part 200.1715111 magnetization 0.5054937
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.198777 electrons x Angstroem
Tr[quadrupol] -14388.789216
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001156 eV
added-field ion interaction -12.952551 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92343E-01 rms(broyden)= 0.92342E-01
rms(prec ) = 0.10707E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3974
23.7292 3.1580 3.1580 1.9626 1.9626 1.6615 1.3066 1.3066 1.3533 1.3533
1.1357 1.1357 0.7914 0.7914 0.5645 0.5645 0.6536 0.6536 0.5860 0.5860
0.4450 0.4005 0.4005 0.1203 0.3231 0.3131 0.3131 0.2885 0.2803 0.2521
0.2424 0.2442 0.2065 0.1941 0.1413 0.1906 0.1629 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.69858538
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403449.26959561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.71982018
PAW double counting = 61717.85625402 -60096.79104430
entropy T*S EENTRO = -0.00055412
eigenvalues EBANDS = -2440.30421418
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.31495936 eV
energy without entropy = -416.31440524 energy(sigma->0) = -416.31477466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11469
total energy-change (2. order) :-0.1248673E+00 (-0.5100074E-03)
number of electron 674.0000011 magnetization 0.0392142
augmentation part 200.1840874 magnetization 0.1659467
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.160570 electrons x Angstroem
Tr[quadrupol] -14388.103087
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000754 eV
added-field ion interaction -9.504789 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71372E-01 rms(broyden)= 0.71370E-01
rms(prec ) = 0.83666E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4021
24.0975 3.4053 3.4053 1.9358 1.7457 1.7457 1.3067 1.3067 1.5207 1.5207
1.0636 1.0636 0.8870 0.7717 0.7717 0.5645 0.5645 0.6521 0.6521 0.5659
0.5659 0.4014 0.4014 0.1203 0.3565 0.3088 0.3088 0.3095 0.2848 0.2769
0.2527 0.2430 0.2430 0.2065 0.1941 0.1413 0.1906 0.1629 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.14674914
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403429.43124498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.53586324
PAW double counting = 61713.04282159 -60091.94802291
entropy T*S EENTRO = -0.00057820
eigenvalues EBANDS = -2463.56120384
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43982669 eV
energy without entropy = -416.43924848 energy(sigma->0) = -416.43963395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12167
total energy-change (2. order) :-0.1195749E+00 (-0.7426242E-03)
number of electron 674.0000011 magnetization 0.0454981
augmentation part 200.1926652 magnetization 0.2188016
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.108772 electrons x Angstroem
Tr[quadrupol] -14387.132698
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000346 eV
added-field ion interaction -6.114080 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50554E-01 rms(broyden)= 0.50553E-01
rms(prec ) = 0.53253E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3987
24.2041 3.1520 3.0571 3.0571 1.6971 1.6971 1.3063 1.3063 1.5512 1.5512
1.0809 1.0809 0.9847 0.7994 0.7994 0.5645 0.5645 0.6943 0.6943 0.5733
0.5733 0.4339 0.4005 0.4005 0.1203 0.3204 0.3204 0.3047 0.3047 0.2863
0.2697 0.2506 0.2428 0.2428 0.2065 0.1413 0.1941 0.1906 0.1629 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.53786671
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403404.62793071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34024742
PAW double counting = 61715.47110000 -60094.37383736
entropy T*S EENTRO = -0.00072707
eigenvalues EBANDS = -2491.68190987
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55940160 eV
energy without entropy = -416.55867453 energy(sigma->0) = -416.55915924
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12044
total energy-change (2. order) :-0.9537976E-01 (-0.7133179E-03)
number of electron 674.0000011 magnetization 0.2569819
augmentation part 200.1917447 magnetization 0.3906466
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.055241 electrons x Angstroem
Tr[quadrupol] -14386.049560
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000089 eV
added-field ion interaction -2.775482 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47063E-01 rms(broyden)= 0.47062E-01
rms(prec ) = 0.48311E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4095
23.9928 4.5844 2.9241 2.9241 1.7624 1.7624 1.3065 1.3065 1.4718 1.4718
1.1558 1.1558 1.0507 0.8226 0.8226 0.7577 0.7577 0.5645 0.5645 0.5842
0.5842 0.5012 0.4386 0.4002 0.4002 0.1203 0.3257 0.3190 0.3136 0.2961
0.2847 0.2632 0.2510 0.2429 0.2429 0.2065 0.1413 0.1941 0.1906 0.1629
0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.87672124
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403379.94045031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20344113
PAW double counting = 61717.66851480 -60096.50315873
entropy T*S EENTRO = -0.00112297
eigenvalues EBANDS = -2519.73451579
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.65478136 eV
energy without entropy = -416.65365839 energy(sigma->0) = -416.65440704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11761
total energy-change (2. order) :-0.4318287E-01 (-0.6203436E-03)
number of electron 674.0000011 magnetization 0.3006160
augmentation part 200.1913197 magnetization 0.3448714
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.017164 electrons x Angstroem
Tr[quadrupol] -14385.148154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction -0.759960 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48559E-01 rms(broyden)= 0.48558E-01
rms(prec ) = 0.50453E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4189
23.7176 5.7154 2.8624 2.8624 1.8241 1.8241 1.3065 1.3065 1.6050 1.4717
1.4717 1.1453 1.1453 0.8054 0.8054 0.7392 0.7392 0.5645 0.5645 0.6603
0.5674 0.5674 0.4949 0.4012 0.4012 0.1203 0.3450 0.3119 0.3119 0.3079
0.2883 0.2836 0.2600 0.2499 0.2427 0.2427 0.2065 0.1413 0.1941 0.1906
0.1629 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.89232433
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403361.51690131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13838805
PAW double counting = 61716.53467580 -60095.29953459
entropy T*S EENTRO = -0.00149024
eigenvalues EBANDS = -2540.22121554
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69796423 eV
energy without entropy = -416.69647399 energy(sigma->0) = -416.69746748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11311
total energy-change (2. order) :-0.4197021E-01 (-0.3766716E-03)
number of electron 674.0000011 magnetization 0.2661102
augmentation part 200.1959599 magnetization 0.2646334
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.003117 electrons x Angstroem
Tr[quadrupol] -14384.508404
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.128724 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51153E-01 rms(broyden)= 0.51152E-01
rms(prec ) = 0.54167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4289
23.4438 6.7813 2.8523 2.8523 2.1109 1.7926 1.7926 1.3066 1.3066 1.4878
1.4878 1.1544 1.1544 0.8056 0.8056 0.7767 0.7767 0.5645 0.5645 0.6375
0.6375 0.6065 0.5509 0.4005 0.4005 0.4024 0.1203 0.3245 0.3245 0.3068
0.3016 0.2829 0.2785 0.2544 0.2434 0.2434 0.2451 0.1413 0.2065 0.1941
0.1906 0.1629 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.78101620
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403348.50274339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06453461
PAW double counting = 61720.70624841 -60099.51729947
entropy T*S EENTRO = -0.00171798
eigenvalues EBANDS = -2554.04576208
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73993445 eV
energy without entropy = -416.73821646 energy(sigma->0) = -416.73936178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11457
total energy-change (2. order) :-0.5129013E-01 (-0.3354231E-03)
number of electron 674.0000011 magnetization 0.2067057
augmentation part 200.1979262 magnetization 0.1904464
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.010396 electrons x Angstroem
Tr[quadrupol] -14384.051628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.398252 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50054E-01 rms(broyden)= 0.50054E-01
rms(prec ) = 0.56390E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4480
23.1225 8.0294 3.0610 3.0610 2.2549 1.7509 1.7509 1.3066 1.3066 1.5219
1.5219 1.1223 1.1223 1.0563 0.8132 0.8132 0.7818 0.7235 0.7235 0.5645
0.5645 0.5645 0.5645 0.4604 0.4001 0.4001 0.3772 0.1203 0.3240 0.3240
0.3033 0.3033 0.1413 0.2814 0.2720 0.2528 0.2426 0.2426 0.2458 0.2065
0.1941 0.1906 0.1629 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.05054154
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403339.77911539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99604711
PAW double counting = 61726.29374511 -60105.16510157
entropy T*S EENTRO = -0.00189461
eigenvalues EBANDS = -2562.96123604
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79122458 eV
energy without entropy = -416.78932997 energy(sigma->0) = -416.79059304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11797
total energy-change (2. order) :-0.7272716E-01 (-0.3989493E-03)
number of electron 674.0000011 magnetization 0.0953091
augmentation part 200.1914861 magnetization 0.0770564
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.003187 electrons x Angstroem
Tr[quadrupol] -14383.853151
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.103068 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34669E-01 rms(broyden)= 0.34669E-01
rms(prec ) = 0.37916E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4643
23.3072 7.9156 2.9108 1.3386 1.3386 2.0327 1.8677 1.7556 1.7556 1.3828
1.3828 0.9904 0.8101 0.8101 0.7458 0.7458 0.5806 0.5806 0.5589 0.4826
0.4427 0.4427 0.1351 0.1603 0.1619 0.1667 0.3623 0.3623 0.1946 0.1905
0.2064 0.3126 0.3126 0.2971 0.2795 0.2704 0.2525 0.2429 0.2429 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.75536073
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403337.43028207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93573735
PAW double counting = 61724.13699884 -60102.96430903
entropy T*S EENTRO = -0.00170649
eigenvalues EBANDS = -2565.07154034
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.86395174 eV
energy without entropy = -416.86224525 energy(sigma->0) = -416.86338291
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11333
total energy-change (2. order) :-0.1913901E-01 (-0.1784157E-03)
number of electron 674.0000011 magnetization -0.0482263
augmentation part 200.1875545 magnetization -0.0481590
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.018631 electrons x Angstroem
Tr[quadrupol] -14384.043130
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction -0.602548 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24497E-01 rms(broyden)= 0.24497E-01
rms(prec ) = 0.26073E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4793
23.1716 8.9516 2.9422 1.3531 1.3531 2.0145 2.0145 1.7626 1.7626 1.3748
1.3748 1.3848 0.7996 0.7996 0.7565 0.7565 0.6461 0.6461 0.5768 0.4881
0.4881 0.4274 0.4274 0.1376 0.1468 0.3677 0.3515 0.1628 0.1668 0.1905
0.1945 0.2065 0.3190 0.3088 0.2973 0.2811 0.2681 0.2516 0.2428 0.2428
0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.04973475
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403342.72491434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93597531
PAW double counting = 61717.12815451 -60095.90667752
entropy T*S EENTRO = -0.00168485
eigenvalues EBANDS = -2559.13946788
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88309075 eV
energy without entropy = -416.88140590 energy(sigma->0) = -416.88252913
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10964
total energy-change (2. order) :-0.2771563E-01 (-0.9355069E-04)
number of electron 674.0000011 magnetization -0.1551567
augmentation part 200.1833202 magnetization -0.1211808
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.030597 electrons x Angstroem
Tr[quadrupol] -14384.110098
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction -0.989536 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18860E-01 rms(broyden)= 0.18860E-01
rms(prec ) = 0.21285E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4950
23.2943 9.8846 2.9243 1.3417 1.3417 2.1653 2.1653 1.7881 1.6915 1.6915
1.3928 1.3928 0.7872 0.7872 0.8226 0.7506 0.7506 0.5867 0.5867 0.5702
0.4867 0.4402 0.4402 0.1310 0.3758 0.3681 0.1603 0.1603 0.1668 0.1905
0.2060 0.1943 0.3145 0.3145 0.3105 0.2868 0.2823 0.2678 0.2508 0.2427
0.2427 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.66272901
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403344.65077646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91701495
PAW double counting = 61716.27655769 -60095.03913595
entropy T*S EENTRO = -0.00155369
eigenvalues EBANDS = -2556.85143120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91080637 eV
energy without entropy = -416.90925268 energy(sigma->0) = -416.91028847
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11268
total energy-change (2. order) :-0.3993529E-01 (-0.8944474E-04)
number of electron 674.0000011 magnetization -0.1950188
augmentation part 200.1806762 magnetization -0.1386821
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.043906 electrons x Angstroem
Tr[quadrupol] -14384.179191
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000056 eV
added-field ion interaction -1.288973 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15230E-01 rms(broyden)= 0.15230E-01
rms(prec ) = 0.17906E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5069
23.4370 10.5669 3.0128 2.2692 2.2692 2.1766 1.3316 1.3316 1.5677 1.5677
1.4414 1.4414 0.8977 0.7908 0.7908 0.8072 0.8072 0.6241 0.6241 0.5864
0.4479 0.4479 0.4900 0.4198 0.1287 0.3689 0.1607 0.1607 0.1668 0.3515
0.1906 0.1942 0.2059 0.3153 0.3153 0.2987 0.2755 0.2755 0.2624 0.2511
0.2428 0.2428 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.36326323
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403346.37605121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88388903
PAW double counting = 61715.88479252 -60094.63990518
entropy T*S EENTRO = -0.00147712
eigenvalues EBANDS = -2554.84104221
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95074166 eV
energy without entropy = -416.94926454 energy(sigma->0) = -416.95024929
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10827
total energy-change (2. order) :-0.3381737E-01 (-0.4750195E-04)
number of electron 674.0000011 magnetization -0.1564560
augmentation part 200.1802229 magnetization -0.0956966
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.053053 electrons x Angstroem
Tr[quadrupol] -14384.229856
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000082 eV
added-field ion interaction -1.557505 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12286E-01 rms(broyden)= 0.12286E-01
rms(prec ) = 0.14104E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5121
23.3858 11.2425 3.2347 2.3800 2.3800 2.1627 1.3367 1.3367 1.5588 1.5588
1.4563 1.4563 1.0861 0.7933 0.7933 0.7949 0.7949 0.6573 0.6573 0.5992
0.4524 0.4524 0.5052 0.4180 0.4180 0.1326 0.3567 0.3567 0.1521 0.1621
0.1668 0.3151 0.3151 0.1906 0.1943 0.2062 0.2931 0.2808 0.2673 0.2514
0.2514 0.2429 0.2429 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.09470507
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403347.73631814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85358415
PAW double counting = 61715.15851630 -60093.90893890
entropy T*S EENTRO = -0.00147201
eigenvalues EBANDS = -2553.22042477
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98455903 eV
energy without entropy = -416.98308702 energy(sigma->0) = -416.98406836
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10690
total energy-change (2. order) :-0.1674002E-01 (-0.2555487E-04)
number of electron 674.0000011 magnetization 0.0104746
augmentation part 200.1804185 magnetization 0.0573955
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.060731 electrons x Angstroem
Tr[quadrupol] -14384.185477
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000108 eV
added-field ion interaction -3.776118 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90444E-02 rms(broyden)= 0.90442E-02
rms(prec ) = 0.10579E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3048
12.3442 12.3442 2.8277 2.2869 2.2869 1.0112 1.0112 1.5099 1.5099 1.5591
1.3610 1.3610 1.3210 0.7215 0.7215 0.6626 0.6626 0.4935 0.4935 0.4829
0.3882 0.3882 0.1389 0.3680 0.3456 0.1635 0.1635 0.1659 0.3121 0.3121
0.1906 0.2051 0.2981 0.2817 0.2708 0.2355 0.2571 0.2494 0.2429 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.87606652
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403349.36262914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84045594
PAW double counting = 61714.69069658 -60093.44042349
entropy T*S EENTRO = -0.00152665
eigenvalues EBANDS = -2549.37972808
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00129905 eV
energy without entropy = -416.99977240 energy(sigma->0) = -417.00079017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10803
total energy-change (2. order) : 0.9293225E-03 (-0.2064178E-04)
number of electron 674.0000011 magnetization 0.0063097
augmentation part 200.1805005 magnetization 0.0154452
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.063122 electrons x Angstroem
Tr[quadrupol] -14384.185021
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000117 eV
added-field ion interaction -4.678132 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60836E-02 rms(broyden)= 0.60833E-02
rms(prec ) = 0.63846E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3048
12.5750 12.5750 2.9500 2.5692 2.0475 1.6372 1.6372 1.0586 1.0586 1.3629
1.3629 1.4146 1.4146 0.7227 0.7227 0.6538 0.6538 0.4992 0.4992 0.4942
0.4447 0.3820 0.3820 0.1373 0.1373 0.3613 0.3488 0.1627 0.1667 0.1905
0.2052 0.3105 0.3008 0.2832 0.2832 0.2663 0.2347 0.2571 0.2480 0.2429
0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.97404408
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403350.73752015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85136567
PAW double counting = 61716.04526093 -60094.80217429
entropy T*S EENTRO = -0.00159977
eigenvalues EBANDS = -2547.10553546
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00036973 eV
energy without entropy = -416.99876996 energy(sigma->0) = -416.99983647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7942
total energy-change (2. order) :-0.3746105E-02 (-0.3482561E-05)
number of electron 674.0000011 magnetization -0.0439048
augmentation part 200.1807055 magnetization -0.0356867
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.066827 electrons x Angstroem
Tr[quadrupol] -14384.196605
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000131 eV
added-field ion interaction -5.351444 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35268E-02 rms(broyden)= 0.35265E-02
rms(prec ) = 0.40580E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3030
12.3932 12.3932 3.2417 2.6125 2.0566 1.7802 1.7802 1.6467 1.0974 1.0974
1.3493 1.3493 1.2278 0.7822 0.7822 0.7103 0.7103 0.5505 0.5258 0.5258
0.5162 0.3882 0.3882 0.1422 0.1422 0.4080 0.1626 0.1667 0.3577 0.3577
0.1906 0.2056 0.3098 0.3098 0.2874 0.2874 0.2679 0.2354 0.2550 0.2473
0.2428 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.30071822
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403351.51661453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84801587
PAW double counting = 61715.54816240 -60094.30835849
entropy T*S EENTRO = -0.00159711
eigenvalues EBANDS = -2545.65023147
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00411583 eV
energy without entropy = -417.00251872 energy(sigma->0) = -417.00358346
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8585
total energy-change (2. order) :-0.4710163E-02 (-0.5812605E-05)
number of electron 674.0000011 magnetization -0.0620653
augmentation part 200.1819783 magnetization -0.0452449
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.071640 electrons x Angstroem
Tr[quadrupol] -14384.242769
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000150 eV
added-field ion interaction -5.736920 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36570E-02 rms(broyden)= 0.36568E-02
rms(prec ) = 0.39164E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3108
12.5585 12.5585 3.5628 2.6341 2.1170 1.7526 1.7526 1.8174 1.0884 1.0884
1.3729 1.3729 1.1451 1.1451 0.7116 0.7116 0.6854 0.6293 0.6293 0.5095
0.5095 0.4842 0.3844 0.3844 0.1417 0.1417 0.3826 0.3571 0.3489 0.1667
0.1625 0.1905 0.2056 0.3136 0.2960 0.2811 0.2811 0.2349 0.2638 0.2568
0.2471 0.2429 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.91522256
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403352.40953100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84234815
PAW double counting = 61713.85729272 -60092.61308390
entropy T*S EENTRO = -0.00159224
eigenvalues EBANDS = -2544.37527156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00882599 eV
energy without entropy = -417.00723375 energy(sigma->0) = -417.00829525
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7884
total energy-change (2. order) :-0.2380375E-02 (-0.3871341E-05)
number of electron 674.0000011 magnetization -0.0475741
augmentation part 200.1824185 magnetization -0.0274230
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.074771 electrons x Angstroem
Tr[quadrupol] -14384.291258
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000164 eV
added-field ion interaction -5.541420 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35699E-02 rms(broyden)= 0.35698E-02
rms(prec ) = 0.37336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3118
12.7382 12.7382 3.7573 2.6582 2.1538 1.9326 1.6808 1.6808 1.0987 1.0987
1.3804 1.3804 1.2290 1.2290 0.7024 0.7024 0.7399 0.7399 0.6508 0.5178
0.5178 0.4922 0.3850 0.3850 0.4263 0.1407 0.1407 0.3588 0.3588 0.1627
0.1667 0.1905 0.2055 0.3172 0.3133 0.2978 0.2815 0.2815 0.2345 0.2645
0.2552 0.2469 0.2429 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.11070948
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403353.03534399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84038881
PAW double counting = 61713.47649961 -60092.23068617
entropy T*S EENTRO = -0.00158282
eigenvalues EBANDS = -2543.94698055
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01120637 eV
energy without entropy = -417.00962354 energy(sigma->0) = -417.01067876
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7040
total energy-change (2. order) :-0.1002480E-02 (-0.1670628E-05)
number of electron 674.0000011 magnetization -0.0341035
augmentation part 200.1821692 magnetization -0.0175357
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.076479 electrons x Angstroem
Tr[quadrupol] -14384.314288
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000171 eV
added-field ion interaction -5.439866 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27261E-02 rms(broyden)= 0.27260E-02
rms(prec ) = 0.29593E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1506
9.8258 6.5940 4.3865 2.2926 2.2926 1.4136 1.4136 1.4510 1.4510 1.5225
1.5225 1.0409 1.0409 0.7051 0.7051 0.7351 0.6064 0.5392 0.5392 0.4994
0.4912 0.3666 0.3666 0.3808 0.1426 0.1426 0.3470 0.1638 0.1666 0.1905
0.3099 0.3015 0.2880 0.2773 0.2689 0.2575 0.2575 0.2409 0.2432 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.21225523
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403353.43235266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84079274
PAW double counting = 61713.89636095 -60092.65119518
entropy T*S EENTRO = -0.00158554
eigenvalues EBANDS = -2543.65227365
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01220885 eV
energy without entropy = -417.01062331 energy(sigma->0) = -417.01168033
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6704
total energy-change (2. order) :-0.6284190E-03 (-0.1060763E-05)
number of electron 674.0000011 magnetization -0.0157771
augmentation part 200.1818682 magnetization -0.0029591
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.077835 electrons x Angstroem
Tr[quadrupol] -14384.338742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000177 eV
added-field ion interaction -5.304034 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21165E-02 rms(broyden)= 0.21163E-02
rms(prec ) = 0.23022E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1505
9.9036 6.5141 4.7877 2.3371 2.3371 1.4410 1.4410 1.4839 1.4839 1.5314
1.5314 1.0954 1.0954 0.6911 0.6911 0.7311 0.6378 0.5530 0.5530 0.5408
0.4859 0.1445 0.1445 0.4213 0.3590 0.3590 0.1643 0.1666 0.3560 0.3414
0.1905 0.3114 0.2907 0.2759 0.2759 0.2409 0.2433 0.2433 0.2586 0.2586
0.2571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.34808090
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403353.82019615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84141092
PAW double counting = 61714.08240044 -60092.83685375
entropy T*S EENTRO = -0.00158681
eigenvalues EBANDS = -2543.40188209
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01283727 eV
energy without entropy = -417.01125046 energy(sigma->0) = -417.01230833
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6813
total energy-change (2. order) :-0.5788788E-03 (-0.1284067E-05)
number of electron 674.0000011 magnetization -0.0088425
augmentation part 200.1817868 magnetization -0.0015136
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.079088 electrons x Angstroem
Tr[quadrupol] -14384.363473
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000183 eV
added-field ion interaction -5.153457 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14096E-02 rms(broyden)= 0.14092E-02
rms(prec ) = 0.14897E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1564
9.6200 7.1567 5.0073 2.3104 2.3104 1.4127 1.4127 1.4875 1.4875 1.6860
1.6860 1.0843 1.0843 0.9044 0.7081 0.7081 0.7324 0.5800 0.5490 0.5490
0.4769 0.4615 0.3570 0.3570 0.1421 0.1421 0.3715 0.1639 0.1667 0.3463
0.1904 0.3112 0.2967 0.2886 0.2300 0.2727 0.2727 0.2606 0.2558 0.2435
0.2435 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.49865265
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403354.19194354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84188126
PAW double counting = 61714.25308317 -60093.00791219
entropy T*S EENTRO = -0.00159392
eigenvalues EBANDS = -2543.18137285
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01341615 eV
energy without entropy = -417.01182222 energy(sigma->0) = -417.01288484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6144
total energy-change (2. order) :-0.3465185E-03 (-0.8650640E-06)
number of electron 674.0000011 magnetization -0.0124838
augmentation part 200.1815335 magnetization -0.0072723
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.081082 electrons x Angstroem
Tr[quadrupol] -14384.307375
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000192 eV
added-field ion interaction -6.734954 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11583E-02 rms(broyden)= 0.11579E-02
rms(prec ) = 0.13366E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1614
9.8178 6.9822 5.3934 2.3823 2.3823 1.4155 1.4155 1.9288 1.4837 1.4837
1.4234 1.4234 0.9577 0.9577 0.7484 0.7484 0.7219 0.7042 0.5683 0.5683
0.4816 0.4732 0.3721 0.3721 0.1397 0.1397 0.3884 0.3577 0.1633 0.1668
0.1906 0.2022 0.3157 0.3113 0.2919 0.2808 0.2808 0.2615 0.2615 0.2541
0.2434 0.2434 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.91714602
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403354.59318651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84224530
PAW double counting = 61714.27186214 -60093.02643701
entropy T*S EENTRO = -0.00160286
eigenvalues EBANDS = -2541.19957901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01376266 eV
energy without entropy = -417.01215980 energy(sigma->0) = -417.01322838
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5213
total energy-change (2. order) :-0.3682249E-03 (-0.3956051E-06)
number of electron 674.0000011 magnetization -0.0136516
augmentation part 200.1816024 magnetization -0.0078563
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.081966 electrons x Angstroem
Tr[quadrupol] -14384.276531
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000197 eV
added-field ion interaction -7.542023 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92585E-03 rms(broyden)= 0.92537E-03
rms(prec ) = 0.98978E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1646
10.1990 6.0739 6.0739 2.4541 2.4541 1.4180 1.4180 1.9380 1.4841 1.4841
1.5522 1.5522 1.0578 1.0578 0.7954 0.7138 0.7138 0.6844 0.6221 0.6221
0.4984 0.4984 0.4593 0.1369 0.1369 0.3597 0.3597 0.3725 0.1633 0.1668
0.3482 0.1909 0.1972 0.3182 0.3107 0.2927 0.2819 0.2819 0.2638 0.2567
0.2435 0.2435 0.2433 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.11007293
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403354.72865983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84183049
PAW double counting = 61714.18881165 -60092.94304768
entropy T*S EENTRO = -0.00159245
eigenvalues EBANDS = -2540.25733528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01413089 eV
energy without entropy = -417.01253844 energy(sigma->0) = -417.01360007
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6078
total energy-change (2. order) :-0.3405109E-03 (-0.4199795E-06)
number of electron 674.0000011 magnetization -0.0012107
augmentation part 200.1817892 magnetization 0.0042867
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.080401 electrons x Angstroem
Tr[quadrupol] -14384.490240
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000189 eV
added-field ion interaction -3.319916 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22514E-02 rms(broyden)= 0.22512E-02
rms(prec ) = 0.31821E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1239
10.0819 7.9793 3.1252 2.2581 2.0078 1.6902 1.5107 1.5107 1.0039 1.0039
1.0582 1.0582 0.9594 0.7317 0.7317 0.6094 0.6094 0.0357 0.6001 0.5281
0.5281 0.4784 0.4185 0.3740 0.3653 0.1629 0.1667 0.1850 0.1897 0.2939
0.2939 0.3193 0.3064 0.2826 0.2699 0.2462 0.2462 0.2501 0.2423 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.33218769
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403354.81466661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84113018
PAW double counting = 61714.13677401 -60092.89107500
entropy T*S EENTRO = -0.00158963
eigenvalues EBANDS = -2544.39302131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01447140 eV
energy without entropy = -417.01288177 energy(sigma->0) = -417.01394152
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5804
total energy-change (2. order) : 0.3056387E-04 (-0.1756167E-06)
number of electron 674.0000011 magnetization 0.0002334
augmentation part 200.1817007 magnetization 0.0026182
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.079849 electrons x Angstroem
Tr[quadrupol] -14384.597731
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000187 eV
added-field ion interaction -1.152969 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18012E-02 rms(broyden)= 0.18009E-02
rms(prec ) = 0.26220E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1274
9.9389 8.4099 3.2051 2.4201 2.1778 1.6541 1.4895 1.4895 0.9894 0.9894
1.1225 1.1225 0.9870 0.7675 0.7675 0.6381 0.6381 0.6307 0.0470 0.5271
0.5271 0.4939 0.4250 0.1629 0.1667 0.1816 0.1903 0.3656 0.3678 0.3461
0.3239 0.3047 0.2893 0.2893 0.2795 0.2698 0.2416 0.2449 0.2449 0.2490
0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.49913717
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403354.82269758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84151756
PAW double counting = 61714.30465992 -60093.05944671
entropy T*S EENTRO = -0.00159075
eigenvalues EBANDS = -2546.55180971
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01444084 eV
energy without entropy = -417.01285009 energy(sigma->0) = -417.01391059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2895
total energy-change (2. order) :-0.5462570E-04 (-0.2791610E-07)
number of electron 674.0000011 magnetization 0.0016386
augmentation part 200.1817081 magnetization 0.0035329
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.079900 electrons x Angstroem
Tr[quadrupol] -14384.641262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000187 eV
added-field ion interaction -0.200135 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70115E-03 rms(broyden)= 0.70047E-03
rms(prec ) = 0.93420E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1370
9.7695 8.7804 3.3558 2.7106 2.2328 1.7148 1.5364 1.5364 1.0173 1.0173
1.1285 1.1285 1.0156 0.7726 0.7726 0.6968 0.6968 0.0340 0.6388 0.6062
0.5332 0.4999 0.4130 0.4130 0.1627 0.1667 0.3682 0.3448 0.3448 0.1826
0.1906 0.3242 0.3029 0.2926 0.2926 0.2712 0.2692 0.2388 0.2500 0.2431
0.2431 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.45197039
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403354.71833047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84115845
PAW double counting = 61714.34145589 -60093.09637701
entropy T*S EENTRO = -0.00159267
eigenvalues EBANDS = -2547.60856932
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01449546 eV
energy without entropy = -417.01290279 energy(sigma->0) = -417.01396457
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5529
total energy-change (2. order) :-0.2281768E-03 (-0.2081739E-06)
number of electron 674.0000011 magnetization 0.0020570
augmentation part 200.1817341 magnetization 0.0030619
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.081146 electrons x Angstroem
Tr[quadrupol] -14384.657876
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000193 eV
added-field ion interaction 0.038853 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73505E-03 rms(broyden)= 0.73436E-03
rms(prec ) = 0.10274E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1385
9.6893 8.9241 3.5557 2.8618 2.2428 1.8209 1.5680 1.5680 1.0263 1.0263
1.1278 1.1278 1.0287 0.7754 0.7754 0.7747 0.7747 0.0284 0.6340 0.5974
0.5133 0.5133 0.4495 0.4062 0.4062 0.3846 0.1627 0.1668 0.1821 0.1905
0.3529 0.3383 0.3166 0.3077 0.2884 0.2884 0.2689 0.2707 0.2504 0.2390
0.2428 0.2428 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.69095274
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403354.74700232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84062453
PAW double counting = 61714.29650496 -60093.05140831
entropy T*S EENTRO = -0.00159454
eigenvalues EBANDS = -2547.81858997
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01472364 eV
energy without entropy = -417.01312910 energy(sigma->0) = -417.01419213
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.1537774E-03 (-0.4542139E-07)
number of electron 674.0000011 magnetization 0.0007810
augmentation part 200.1817417 magnetization 0.0014300
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.081807 electrons x Angstroem
Tr[quadrupol] -14384.648409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000196 eV
added-field ion interaction -0.204914 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88822E-03 rms(broyden)= 0.88771E-03
rms(prec ) = 0.12937E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
9.3331 9.3331 4.1371 2.8866 2.2060 2.0540 1.6433 1.6433 1.1570 1.1570
1.0199 1.0199 1.0283 0.8495 0.8495 0.7840 0.7840 0.0267 0.6309 0.5589
0.5589 0.5494 0.4881 0.4450 0.4450 0.3742 0.3742 0.1628 0.1667 0.3574
0.1819 0.1901 0.3160 0.3070 0.3070 0.2405 0.2405 0.2801 0.2726 0.2685
0.2652 0.2493 0.2432 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.44718285
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403354.77292150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84038985
PAW double counting = 61714.26600762 -60093.02076915
entropy T*S EENTRO = -0.00159828
eigenvalues EBANDS = -2547.54895808
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01487742 eV
energy without entropy = -417.01327914 energy(sigma->0) = -417.01434466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2994
total energy-change (2. order) :-0.1347799E-03 (-0.3637051E-07)
number of electron 674.0000011 magnetization -0.0000250
augmentation part 200.1817386 magnetization 0.0007832
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.082234 electrons x Angstroem
Tr[quadrupol] -14384.639293
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000198 eV
added-field ion interaction -0.451338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59984E-03 rms(broyden)= 0.59911E-03
rms(prec ) = 0.86479E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0657
10.8657 4.8777 2.6561 2.6561 1.9621 1.9621 1.2308 1.2308 1.2136 1.2136
1.0271 1.0271 0.7547 0.7547 0.7878 0.7878 0.6810 0.0145 0.5579 0.5579
0.5053 0.3981 0.3981 0.3808 0.1627 0.1665 0.1812 0.3451 0.3451 0.3128
0.3128 0.2236 0.2815 0.2815 0.2679 0.2679 0.2387 0.2449 0.2449 0.2508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.20075683
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403354.81433965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84033442
PAW double counting = 61714.25225934 -60093.00676084
entropy T*S EENTRO = -0.00159485
eigenvalues EBANDS = -2547.26145671
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01501220 eV
energy without entropy = -417.01341734 energy(sigma->0) = -417.01448058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3171
total energy-change (2. order) :-0.1102132E-03 (-0.4290811E-07)
number of electron 674.0000011 magnetization -0.0022062
augmentation part 200.1817189 magnetization -0.0012818
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.082589 electrons x Angstroem
Tr[quadrupol] -14384.630671
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000200 eV
added-field ion interaction -0.699706 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24497E-03 rms(broyden)= 0.24314E-03
rms(prec ) = 0.28648E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0781
10.9057 5.1877 2.8945 2.8945 1.9567 1.9567 1.3103 1.3103 1.2156 1.2156
1.0334 1.0334 0.8754 0.8754 0.7518 0.7518 0.6807 0.0114 0.5788 0.5788
0.4955 0.4542 0.4109 0.1628 0.1664 0.1774 0.3600 0.3600 0.3411 0.3411
0.2144 0.3169 0.3075 0.2822 0.2822 0.2670 0.2670 0.2392 0.2450 0.2450
0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.95238670
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403354.87385102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84042771
PAW double counting = 61714.24233558 -60092.99665752
entropy T*S EENTRO = -0.00159620
eigenvalues EBANDS = -2546.95395692
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01512241 eV
energy without entropy = -417.01352621 energy(sigma->0) = -417.01459034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3866
total energy-change (2. order) :-0.1655414E-03 (-0.1150364E-06)
number of electron 674.0000011 magnetization -0.0035881
augmentation part 200.1817125 magnetization -0.0024995
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.083227 electrons x Angstroem
Tr[quadrupol] -14384.607611
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000203 eV
added-field ion interaction -1.201741 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36861E-03 rms(broyden)= 0.36742E-03
rms(prec ) = 0.50226E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0975
10.9408 5.2839 3.5731 3.0537 1.9781 1.9781 1.7050 1.2036 1.2036 1.2247
1.0385 1.0385 0.9351 0.7518 0.7518 0.8227 0.6835 0.6835 0.0115 0.5436
0.5377 0.5377 0.4319 0.1626 0.1663 0.1769 0.3939 0.3727 0.3552 0.3552
0.2065 0.3127 0.3127 0.2933 0.2933 0.2761 0.2642 0.2642 0.2392 0.2448
0.2448 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.45034892
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403354.89149442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84021628
PAW double counting = 61714.24074669 -60092.99518055
entropy T*S EENTRO = -0.00159531
eigenvalues EBANDS = -2546.43411883
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01528795 eV
energy without entropy = -417.01369265 energy(sigma->0) = -417.01475618
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3306
total energy-change (2. order) :-0.8601502E-04 (-0.6600308E-07)
number of electron 674.0000011 magnetization -0.0033582
augmentation part 200.1817133 magnetization -0.0021311
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.083459 electrons x Angstroem
Tr[quadrupol] -14384.583889
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000204 eV
added-field ion interaction -1.703112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20583E-03 rms(broyden)= 0.20368E-03
rms(prec ) = 0.21245E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1144
10.9409 5.8978 3.8865 2.8467 2.2557 1.8566 1.8566 1.4320 1.4320 1.0669
0.9994 0.9994 0.9491 0.8104 0.8104 0.8017 0.8017 0.6694 0.0112 0.5855
0.5249 0.5249 0.4398 0.3966 0.3681 0.3681 0.3715 0.1626 0.1664 0.1767
0.3429 0.2066 0.3168 0.3147 0.2872 0.2872 0.2756 0.2341 0.2530 0.2530
0.2461 0.2461 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.94897675
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403354.90815298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84015171
PAW double counting = 61714.23061936 -60092.98503451
entropy T*S EENTRO = -0.00159573
eigenvalues EBANDS = -2545.91612783
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01537397 eV
energy without entropy = -417.01377824 energy(sigma->0) = -417.01484206
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) :-0.4110310E-04 (-0.3748998E-07)
number of electron 674.0000011 magnetization -0.0024640
augmentation part 200.1817146 magnetization -0.0014494
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.083625 electrons x Angstroem
Tr[quadrupol] -14384.571766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000205 eV
added-field ion interaction -1.956006 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16158E-03 rms(broyden)= 0.15884E-03
rms(prec ) = 0.16403E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1418
10.9499 7.1487 3.9586 2.8297 2.4197 1.9443 1.9443 1.3244 1.3244 1.1176
1.1176 0.9980 0.9980 0.7849 0.7849 0.9127 0.7967 0.7346 0.7346 0.0109
0.5503 0.5503 0.4467 0.4467 0.3964 0.3737 0.3497 0.3497 0.1626 0.1664
0.1755 0.3320 0.2054 0.3146 0.2211 0.2909 0.2909 0.2788 0.2533 0.2533
0.2547 0.2459 0.2459 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.69608156
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403354.91301347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84009714
PAW double counting = 61714.23638954 -60092.99090829
entropy T*S EENTRO = -0.00159554
eigenvalues EBANDS = -2545.65825528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01541507 eV
energy without entropy = -417.01381953 energy(sigma->0) = -417.01488322
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2820
total energy-change (2. order) :-0.3532060E-04 (-0.3209290E-07)
number of electron 674.0000011 magnetization -0.0008838
augmentation part 200.1817071 magnetization -0.0001779
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.083784 electrons x Angstroem
Tr[quadrupol] -14384.546939
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000205 eV
added-field ion interaction -2.459684 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11184E-03 rms(broyden)= 0.10785E-03
rms(prec ) = 0.11855E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1237
8.6766 7.2215 3.4624 2.3502 2.3502 1.9550 1.4540 1.4540 1.5259 1.2637
0.9963 0.9963 0.9251 0.8473 0.0116 0.7500 0.7500 0.6550 0.5997 0.5997
0.5577 0.4380 0.4380 0.1664 0.1771 0.4008 0.2060 0.3725 0.3567 0.2210
0.2298 0.3253 0.2957 0.2957 0.3069 0.3069 0.2626 0.2527 0.2475 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.19240358
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403354.92356709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84010079
PAW double counting = 61714.25113311 -60093.00577739
entropy T*S EENTRO = -0.00159611
eigenvalues EBANDS = -2545.14393656
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01545039 eV
energy without entropy = -417.01385428 energy(sigma->0) = -417.01491835
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2726
total energy-change (2. order) :-0.2639924E-04 (-0.2456825E-07)
number of electron 674.0000011 magnetization -0.0010740
augmentation part 200.1816965 magnetization -0.0008400
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.083921 electrons x Angstroem
Tr[quadrupol] -14384.534308
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000206 eV
added-field ion interaction -2.714095 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66395E-04 rms(broyden)= 0.59437E-04
rms(prec ) = 0.73899E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1407
9.1211 7.3823 3.7120 2.4433 2.0824 2.0824 1.5882 1.5882 1.5493 1.1172
1.1172 1.1179 0.9205 0.9067 0.8261 0.0113 0.7516 0.7158 0.6207 0.5932
0.5932 0.4576 0.4311 0.1664 0.1768 0.3997 0.3938 0.2058 0.3495 0.3495
0.2193 0.2300 0.3296 0.3092 0.3092 0.2944 0.2977 0.2591 0.2552 0.2476
0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.93799163
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403354.92599834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84010334
PAW double counting = 61714.26949150 -60093.02429078
entropy T*S EENTRO = -0.00159669
eigenvalues EBANDS = -2544.88696672
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01547679 eV
energy without entropy = -417.01388010 energy(sigma->0) = -417.01494456
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3097
total energy-change (2. order) :-0.1856321E-04 (-0.5028707E-07)
number of electron 674.0000011 magnetization -0.0005883
augmentation part 200.1816949 magnetization -0.0003033
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.083894 electrons x Angstroem
Tr[quadrupol] -14384.520666
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000206 eV
added-field ion interaction -2.963524 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10164E-03 rms(broyden)= 0.97236E-04
rms(prec ) = 0.14219E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1581
9.3920 7.4166 3.8644 2.5792 2.5792 2.1404 1.7185 1.5670 1.2798 1.2798
1.1558 1.1558 0.9192 0.9192 0.8314 0.7753 0.7478 0.0125 0.6498 0.5948
0.5948 0.5531 0.4542 0.4312 0.4049 0.1664 0.1765 0.3854 0.3662 0.3481
0.2057 0.3196 0.3024 0.3024 0.3001 0.2941 0.2192 0.2299 0.2588 0.2554
0.2480 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.68856244
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403354.90194196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84006687
PAW double counting = 61714.26665253 -60093.02138202
entropy T*S EENTRO = -0.00159646
eigenvalues EBANDS = -2544.66164601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01549535 eV
energy without entropy = -417.01389889 energy(sigma->0) = -417.01496320
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2621
total energy-change (2. order) :-0.9037722E-05 (-0.1786402E-07)
number of electron 674.0000011 magnetization -0.0005883
augmentation part 200.1816949 magnetization -0.0003033
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.084225 electrons x Angstroem
Tr[quadrupol] -14384.659652
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000208 eV
added-field ion interaction -0.210969 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.44111642
Ewald energy TEWEN = 353453.82515596
-Hartree energ DENC = -403354.87865883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84003356
PAW double counting = 61714.26914821 -60093.02384592
entropy T*S EENTRO = -0.00159702
eigenvalues EBANDS = -2547.43749008
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01550439 eV
energy without entropy = -417.01390737 energy(sigma->0) = -417.01497205
--------------------------------------------------------------------------------------------------------
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 -73.8747 2 -73.8685 3 -73.8706 4 -73.8794 5 -73.8802
6 -73.8851 7 -73.8765 8 -73.8901 9 -73.8848 10 -73.8638
11 -73.8728 12 -73.8626 13 -73.8826 14 -73.8724 15 -73.8793
16 -73.8678 17 -74.3820 18 -74.4041 19 -74.3883 20 -74.3905
21 -74.3827 22 -74.4066 23 -74.3920 24 -74.4179 25 -74.3968
26 -74.3913 27 -74.3931 28 -74.3869 29 -74.4036 30 -74.3919
31 -74.4006 32 -74.4088 33 -74.4275 34 -74.3926 35 -74.4222
36 -74.3904 37 -74.3857 38 -74.3732 39 -74.3904 40 -74.3851
41 -74.4051 42 -74.3996 43 -74.4021 44 -74.3977 45 -74.3879
46 -74.3972 47 -74.4174 48 -74.3836 49 -73.9025 50 -73.8485
51 -73.9173 52 -73.8762 53 -73.9405 54 -73.8436 55 -73.8913
56 -73.8727 57 -73.8751 58 -73.8670 59 -73.8645 60 -73.8937
61 -73.8855 62 -73.9500 63 -73.8597 64 -73.8653 65 -40.3596
66 -39.8114 67 -39.7194 68 -40.1839 69 -76.9572 70 -76.3385
71 -76.2875 72 -76.4109 73 -94.7405
E-fermi : -0.2226 XC(G=0): -5.1364 alpha+bet : -5.3841
Fermi energy: -0.2225696372
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2379 1.00000
2 -21.3814 1.00000
3 -20.8700 1.00000
4 -20.6414 1.00000
5 -10.5826 1.00000
6 -9.8412 1.00000
7 -9.5351 1.00000
8 -8.6819 1.00000
9 -8.4642 1.00000
10 -8.0029 1.00000
11 -8.0005 1.00000
12 -7.9977 1.00000
13 -7.9917 1.00000
14 -7.9896 1.00000
15 -7.9856 1.00000
16 -7.3565 1.00000
17 -7.3069 1.00000
18 -7.0693 1.00000
19 -7.0673 1.00000
20 -7.0627 1.00000
21 -6.9276 1.00000
22 -6.9246 1.00000
23 -6.9214 1.00000
24 -6.9199 1.00000
25 -6.9130 1.00000
26 -6.9097 1.00000
27 -6.8977 1.00000
28 -6.8965 1.00000
29 -6.8935 1.00000
30 -6.7491 1.00000
31 -6.5256 1.00000
32 -6.5010 1.00000
33 -6.4638 1.00000
34 -6.4608 1.00000
35 -6.4602 1.00000
36 -6.1824 1.00000
37 -6.1765 1.00000
38 -6.1710 1.00000
39 -6.1652 1.00000
40 -6.1519 1.00000
41 -6.1495 1.00000
42 -6.1490 1.00000
43 -6.1481 1.00000
44 -6.1467 1.00000
45 -6.1438 1.00000
46 -6.1410 1.00000
47 -6.1399 1.00000
48 -6.1379 1.00000
49 -6.1332 1.00000
50 -6.1320 1.00000
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spin component 2
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340 -0.3537 1.00066
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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0.000 -6.576 -0.001 0.000 -0.011 0.000 -6.676 -0.001
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0.000 -6.676 -0.001 0.000 -0.010 0.000 -6.760 -0.001
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.73800
E6 (eV) : -19.9524
E8 (eV) : -17.7856
% 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 389029.87271388473.40993************ -388.36871 -174.62484 -40.47960
Hartree399252.36305398805.22679************ -252.04538 -170.17169 12.72123
E(xc) -2991.14775 -2991.43973 -3010.34879 -0.51410 -0.08439 -0.23993
Local ************************806572.61456 614.98954 339.67503 20.57065
n-local 308.31954 307.25073 245.24471 0.17679 1.48228 -0.31224
augment 3336.21026 3336.45551 3450.45476 0.99757 -0.22281 -0.06739
Kinetic 9858.89819 9856.87180 10172.37208 24.66626 2.80590 7.93942
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.71694 -39.65782 -26.71494 0.02245 0.02394 -0.01721
-------------------------------------------------------------------------------------
Total -66.51315 -64.82483 4.86770 -0.07557 -1.11658 0.11492
in kB -34.45761 -33.58296 2.52175 -0.03915 -0.57845 0.05953
external pressure = -21.84 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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-.434E+01 -.471E+02 -.263E+04 0.438E+01 0.473E+02 0.263E+04 -.535E-01 -.150E+00 0.871E+00 -.445E-04 0.125E-03 -.485E-02
-.343E+02 -.255E+02 -.262E+04 0.344E+02 0.256E+02 0.262E+04 -.991E-01 -.915E-01 0.886E+00 -.290E-03 -.331E-03 -.489E-02
-.558E+02 0.631E+02 -.280E+03 0.599E+02 -.700E+02 0.281E+03 -.414E+01 0.672E+01 -.102E+01 0.121E-04 -.221E-04 0.415E-03
-.535E+02 -.511E+02 -.268E+03 0.568E+02 0.547E+02 0.264E+03 -.373E+01 -.345E+01 0.406E+01 0.852E-05 -.163E-04 0.334E-03
-.365E+02 0.325E+02 -.317E+03 0.430E+02 -.360E+02 0.320E+03 -.668E+01 0.361E+01 -.264E+01 0.573E-04 -.287E-04 0.446E-03
0.147E+02 -.927E+02 -.330E+03 -.147E+02 0.101E+03 0.333E+03 -.104E+00 -.805E+01 -.256E+01 0.196E-04 0.349E-04 0.448E-03
-.165E+02 -.103E+03 -.173E+04 -.185E+02 0.114E+03 0.175E+04 0.353E+02 -.116E+02 -.122E+02 0.428E-04 -.560E-04 0.249E-02
0.156E+03 -.438E+01 -.182E+04 -.189E+03 -.175E+02 0.180E+04 0.337E+02 0.216E+02 0.213E+02 0.118E-03 -.755E-04 0.265E-02
-.190E+03 0.269E+03 -.158E+04 0.212E+03 -.308E+03 0.156E+04 -.228E+02 0.387E+02 0.157E+02 -.302E-04 -.111E-04 0.259E-02
0.259E+03 0.359E+01 -.159E+04 -.307E+03 -.364E+01 0.160E+04 0.486E+02 -.112E+00 -.750E+01 0.360E-04 -.529E-04 0.269E-02
-.152E+03 -.159E+03 -.166E+04 0.157E+03 0.166E+03 0.167E+04 -.453E+01 -.693E+01 -.505E+01 -.108E-04 -.540E-04 0.264E-02
-----------------------------------------------------------------------------------------------
-.756E+02 -.409E+02 -.996E+01 -.853E-13 -.284E-13 -.819E-11 0.756E+02 0.409E+02 0.106E+02 0.219E-03 -.286E-03 -.688E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99930 6.36548 0.02078 0.012192 -0.002852 -0.011978
9.61747 8.76421 0.01872 -0.000627 0.004649 -0.008677
8.23068 6.36574 0.02161 -0.002573 -0.001014 -0.037947
6.84094 8.76526 0.02833 0.001373 0.004272 -0.022304
12.38408 3.96495 0.02296 0.005765 -0.002785 -0.020760
11.00094 1.56131 0.03534 -0.001083 -0.005299 -0.015956
9.61556 3.96374 0.02558 0.007316 -0.004483 -0.030307
2.68638 1.56475 0.02532 -0.000893 -0.003656 -0.021412
15.15689 8.76540 0.03199 0.003080 -0.001226 -0.011011
13.76927 6.36700 0.01661 -0.000080 -0.000871 -0.012628
12.38490 8.76504 0.02282 0.004560 -0.006583 0.001396
5.45655 6.36563 0.01523 -0.004942 0.000356 -0.028919
8.22800 1.56131 0.02928 0.005639 -0.007835 -0.019260
6.84483 3.96180 0.02088 -0.005479 0.001021 -0.045050
5.45818 1.56179 0.02565 -0.003166 -0.005457 -0.013705
4.07033 3.96272 0.01462 -0.002452 0.000907 -0.030587
12.38604 7.16129 2.32011 -0.003054 -0.006860 -0.009176
11.00383 4.75739 2.31838 -0.004408 -0.001575 -0.026103
9.61849 7.16334 2.31492 -0.001691 0.014636 -0.028830
13.76962 4.75998 2.30652 0.009433 -0.001920 -0.012409
11.00241 9.55898 2.32557 -0.009672 -0.000009 -0.007442
4.07323 2.35872 2.31715 0.007215 0.013515 -0.006028
8.23199 9.56614 2.31334 0.001226 -0.002226 0.005070
12.38914 2.35666 2.32441 0.011424 0.003772 -0.023450
8.23054 4.75810 2.30769 -0.006822 0.006266 -0.042012
6.84084 7.16201 2.30980 0.000199 -0.001865 -0.017662
5.45361 4.75750 2.29795 0.004252 0.003303 0.002171
15.15602 7.16022 2.31501 0.008480 -0.005930 -0.012902
9.61731 2.35340 2.32301 0.000526 -0.000585 -0.031661
13.77064 9.55848 2.32890 0.004634 0.006536 -0.012597
6.84334 2.35523 2.31953 -0.010956 0.002405 -0.026606
16.54410 9.55574 2.33734 0.000089 -0.001291 -0.018971
5.45236 3.14647 4.55977 0.033271 0.028107 -0.002740
4.06272 5.55261 4.54410 0.018241 0.006489 -0.004262
2.67713 3.14977 4.57111 0.029730 0.011968 -0.001786
12.38121 5.55094 4.57277 0.001341 -0.005277 -0.020546
6.84026 0.75120 4.58858 0.016948 0.017681 -0.022787
11.00078 7.95653 4.58605 0.000482 0.012051 -0.024176
4.07025 0.75858 4.58562 0.000363 0.002996 -0.029362
13.77126 7.96268 4.57931 0.007168 -0.011306 -0.004156
9.62394 5.55840 4.55528 0.014044 -0.040916 -0.051433
8.23887 3.14593 4.55436 -0.012542 0.023731 0.004639
6.84420 5.55845 4.53644 -0.025680 -0.029693 -0.030821
11.01193 3.13973 4.57512 -0.040107 0.028325 -0.018773
8.22970 7.98327 4.55488 -0.002136 0.013659 -0.071672
1.29961 0.75490 4.59148 -0.002186 0.004205 -0.023071
5.45761 7.95727 4.58423 -0.003548 -0.019353 -0.019732
9.61851 0.74929 4.59430 -0.013972 0.022190 -0.027291
6.83980 3.94081 6.80330 0.003149 -0.003878 -0.006675
5.45346 1.54421 6.88831 0.010028 0.009539 -0.030914
4.04848 3.93951 6.82494 0.034505 0.012114 0.051342
8.22935 1.54489 6.87522 0.003397 0.035796 0.016553
5.45301 6.35512 6.81936 -0.002235 -0.007956 0.053517
15.15222 8.75107 6.89664 0.003558 0.018768 -0.022468
13.75321 6.35851 6.84125 0.002478 0.000777 0.019131
12.38268 8.75368 6.89281 0.005584 0.018143 -0.009330
2.67751 1.54577 6.88946 0.009662 0.012212 -0.011308
12.38238 3.94988 6.88308 -0.024051 0.003430 -0.040156
10.99837 1.54677 6.89876 -0.003900 0.018462 -0.039078
9.63202 3.94811 6.83026 -0.017004 -0.001701 0.019768
9.61712 8.76427 6.88563 0.008748 0.004014 -0.016912
8.24992 6.39436 6.77790 -0.018745 -0.078459 0.049037
6.84510 8.76062 6.88895 -0.015320 0.001624 -0.027766
11.00323 6.35815 6.88621 -0.000746 -0.017411 -0.047230
8.29713 4.10595 9.44978 -0.051991 -0.152621 -0.493326
8.34850 5.46616 8.68104 -0.409449 0.097972 0.351092
5.54246 4.85069 9.58277 -0.212606 0.169814 -0.050481
4.75041 6.18701 9.55335 -0.063232 0.310257 0.197821
7.76971 4.93281 9.33074 0.341130 0.255817 -0.399440
4.71344 5.26735 9.24978 0.270155 -0.349426 0.092272
8.45919 3.21149 10.98173 -0.256230 -0.120688 0.643432
6.34929 4.36563 11.71090 0.247656 -0.163141 -0.073766
7.79524 4.40019 11.53681 0.084534 -0.135634 0.720568
-----------------------------------------------------------------------------------
total drift: -0.000374 0.000151 -0.002509
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.7534998512 eV
energy without entropy= -454.7519028304 energy(sigma->0) = -454.75296751
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.202 7.791
3 0.375 0.214 7.203 7.792
4 0.375 0.214 7.202 7.792
5 0.376 0.214 7.202 7.792
6 0.377 0.214 7.202 7.793
7 0.376 0.214 7.202 7.792
8 0.376 0.214 7.202 7.792
9 0.376 0.215 7.201 7.792
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.376 0.214 7.202 7.792
14 0.375 0.214 7.203 7.792
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.203 7.791
17 0.365 0.273 7.198 7.836
18 0.366 0.274 7.197 7.837
19 0.366 0.273 7.198 7.837
20 0.366 0.274 7.198 7.838
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.837
23 0.366 0.274 7.198 7.838
24 0.367 0.275 7.196 7.837
25 0.366 0.275 7.198 7.839
26 0.366 0.274 7.198 7.838
27 0.366 0.275 7.198 7.839
28 0.365 0.274 7.198 7.837
29 0.366 0.274 7.197 7.837
30 0.365 0.273 7.197 7.836
31 0.366 0.274 7.197 7.838
32 0.366 0.274 7.196 7.836
33 0.367 0.276 7.194 7.837
34 0.366 0.275 7.200 7.841
35 0.367 0.276 7.195 7.838
36 0.365 0.273 7.199 7.837
37 0.365 0.273 7.198 7.836
38 0.364 0.272 7.200 7.835
39 0.365 0.273 7.198 7.837
40 0.365 0.273 7.198 7.837
41 0.367 0.275 7.199 7.841
42 0.367 0.275 7.198 7.840
43 0.367 0.276 7.199 7.843
44 0.367 0.275 7.199 7.841
45 0.367 0.275 7.203 7.845
46 0.366 0.275 7.198 7.838
47 0.366 0.275 7.193 7.835
48 0.365 0.273 7.199 7.837
49 0.369 0.214 7.218 7.802
50 0.374 0.213 7.206 7.793
51 0.368 0.214 7.209 7.792
52 0.375 0.214 7.203 7.793
53 0.366 0.217 7.209 7.792
54 0.374 0.213 7.206 7.793
55 0.376 0.215 7.208 7.800
56 0.375 0.215 7.202 7.792
57 0.375 0.215 7.202 7.793
58 0.375 0.214 7.204 7.793
59 0.375 0.214 7.203 7.791
60 0.378 0.218 7.213 7.809
61 0.376 0.216 7.202 7.795
62 0.386 0.230 7.222 7.838
63 0.375 0.214 7.205 7.794
64 0.374 0.215 7.205 7.794
65 1.159 0.692 0.376 2.227
66 1.131 0.652 0.325 2.109
67 1.154 0.623 0.344 2.121
68 1.186 0.639 0.357 2.182
69 0.150 0.636 0.000 0.786
70 0.148 0.639 0.000 0.786
71 0.154 0.625 0.000 0.779
72 0.155 0.623 0.000 0.778
73 0.525 0.688 0.107 1.320
--------------------------------------------------
tot 29.47 21.47 462.39 513.33
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 0.000 -0.000 -0.000
2 -0.000 0.000 -0.000 -0.000
3 -0.000 0.000 -0.000 -0.000
4 -0.000 0.000 -0.000 -0.000
5 -0.000 0.000 -0.000 -0.000
6 -0.000 0.000 -0.000 -0.000
7 -0.000 0.000 -0.000 -0.000
8 -0.000 0.000 -0.000 -0.000
9 -0.000 0.000 -0.000 -0.000
10 -0.000 0.000 -0.000 -0.000
11 -0.000 0.000 -0.000 -0.000
12 -0.000 0.000 -0.000 -0.000
13 -0.000 0.000 -0.000 -0.000
14 -0.000 0.000 -0.000 -0.000
15 -0.000 0.000 -0.000 -0.000
16 -0.000 0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 -0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -0.000
24 -0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.000 -0.000
26 -0.000 0.000 -0.000 -0.000
27 -0.000 0.000 -0.000 -0.000
28 -0.000 0.000 -0.000 -0.000
29 -0.000 0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 -0.000 0.000 -0.000 -0.000
32 -0.000 0.000 -0.000 -0.000
33 -0.000 0.000 -0.000 -0.000
34 -0.000 0.000 -0.000 -0.000
35 -0.000 0.000 -0.000 -0.000
36 -0.000 0.000 -0.000 -0.000
37 -0.000 0.000 -0.000 -0.000
38 -0.000 0.000 -0.000 -0.000
39 -0.000 0.000 -0.000 -0.000
40 -0.000 0.000 -0.000 -0.000
41 -0.000 0.000 -0.000 -0.000
42 -0.000 0.000 -0.000 -0.000
43 -0.000 0.000 -0.000 -0.000
44 -0.000 0.000 -0.000 -0.000
45 -0.000 0.000 -0.000 -0.000
46 -0.000 0.000 -0.000 -0.000
47 -0.000 0.000 -0.000 -0.000
48 -0.000 0.000 -0.000 -0.000
49 -0.000 0.000 -0.000 -0.000
50 -0.000 0.000 -0.000 -0.000
51 -0.000 0.000 -0.000 -0.000
52 -0.000 0.000 -0.000 -0.000
53 -0.000 0.000 -0.000 -0.000
54 -0.000 0.000 -0.000 -0.000
55 -0.000 0.000 -0.000 -0.000
56 -0.000 0.000 -0.000 -0.000
57 -0.000 0.000 -0.000 -0.000
58 -0.000 0.000 -0.000 -0.000
59 -0.000 0.000 -0.000 -0.000
60 -0.000 0.000 -0.000 -0.000
61 -0.000 0.000 -0.000 -0.000
62 -0.000 0.000 -0.000 -0.000
63 -0.000 0.000 -0.000 -0.000
64 -0.000 0.000 -0.000 -0.000
65 0.000 0.000 0.000 0.000
66 0.000 0.000 0.000 0.000
67 0.000 -0.000 0.000 0.000
68 -0.000 -0.000 0.000 -0.000
69 -0.000 -0.000 0.000 -0.000
70 -0.000 0.000 0.000 0.000
71 -0.000 0.000 -0.000 0.000
72 -0.000 -0.000 0.000 -0.000
73 0.000 0.000 -0.000 0.000
--------------------------------------------------
tot -0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6545.875
User time (sec): 5277.084
System time (sec): 1268.791
Elapsed time (sec): 6550.929
Maximum memory used (kb): 214944.
Average memory used (kb): N/A
Minor page faults: 220133
Major page faults: 8
Voluntary context switches: 3640