./iterations/neb1_max2_image02_iter7_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.26 19:17:30
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.000- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 24 2.80
32 2.80
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 4 2.77 6 2.77 5 2.77 23 2.79 24 2.80
22 2.81
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 20 2.80
17 2.80
11 0.661 0.913 0.001- 2 2.77 10 2.77 13 2.77 15 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.80 28 2.80
27 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 8 2.77 11 2.77 13 2.77 16 2.77 14 2.77 31 2.80 22 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 19 2.77 40 2.77 36 2.77 21 2.77 30 2.77 28 2.77 38 2.77 20 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 25 2.77 17 2.77 24 2.77 29 2.77 44 2.78
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.75 18 2.77 24 2.77 36 2.77 28 2.77 17 2.77 22 2.77 27 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 30 2.77 23 2.77 17 2.77 38 2.77 31 2.77 39 2.77 37 2.77
22 2.77 15 2.80 11 2.80 2 2.81
22 0.245 0.246 0.080- 27 2.76 33 2.76 35 2.76 31 2.77 39 2.77 23 2.77 24 2.77 21 2.77
20 2.77 15 2.80 8 2.81 16 2.81
23 0.245 0.997 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 39 2.78 32 2.78 26 2.78
46 2.78 8 2.79 4 2.80 2 2.80
24 0.995 0.246 0.080- 44 2.76 35 2.76 23 2.76 20 2.77 22 2.77 46 2.77 18 2.77 32 2.78
29 2.78 8 2.80 6 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.75 41 2.77 42 2.77 31 2.77 18 2.77 27 2.77 29 2.77 26 2.78
19 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.079- 43 2.75 45 2.77 32 2.77 28 2.77 27 2.77 19 2.78 25 2.78 47 2.78
23 2.78 4 2.79 3 2.79 12 2.80
27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.76 31 2.77 20 2.77 25 2.77 26 2.77 28 2.77
33 2.78 16 2.79 14 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.76 20 2.77 17 2.77 26 2.77 32 2.77 40 2.77 30 2.77 27 2.77
47 2.78 9 2.79 10 2.80 12 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.77 32 2.77 30 2.77 18 2.77 31 2.77 25 2.77 24 2.78
48 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 21 2.77 37 2.77 31 2.77 17 2.77 29 2.77 28 2.77 48 2.77
32 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.76 22 2.77 33 2.77 27 2.77 30 2.77 21 2.77 25 2.77 29 2.77
37 2.78 15 2.80 13 2.80 14 2.81
32 0.995 0.996 0.080- 47 2.76 48 2.77 26 2.77 46 2.77 29 2.77 28 2.77 30 2.77 23 2.78
24 2.78 9 2.80 4 2.80 6 2.80
33 0.329 0.329 0.158- 49 2.75 22 2.76 31 2.77 37 2.77 39 2.77 43 2.77 34 2.77 35 2.78
42 2.78 27 2.78 51 2.79 50 2.82
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 47 2.78
43 2.78 53 2.79 55 2.80 51 2.81
35 0.078 0.329 0.158- 24 2.76 44 2.76 22 2.76 39 2.77 46 2.77 51 2.77 34 2.77 36 2.77
33 2.78 20 2.78 58 2.81 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 34 2.77 35 2.77 44 2.77 38 2.78
55 2.78 40 2.78 58 2.81 64 2.81
37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 39 2.77 38 2.77 21 2.77 42 2.77 31 2.78
48 2.78 52 2.80 50 2.80 56 2.80
38 0.578 0.829 0.158- 41 2.77 21 2.77 37 2.77 17 2.77 45 2.77 40 2.77 19 2.77 39 2.77
36 2.78 64 2.80 61 2.80 56 2.81
39 0.328 0.079 0.158- 45 2.76 35 2.77 22 2.77 37 2.77 33 2.77 46 2.77 21 2.77 38 2.77
23 2.78 50 2.80 61 2.80 57 2.81
40 0.828 0.830 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 47 2.77 38 2.77 55 2.78
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 18 2.75 36 2.76 62 2.76 19 2.77 25 2.77 38 2.77 42 2.77 43 2.78
44 2.78 45 2.80 60 2.80 64 2.82
42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.76 44 2.77 25 2.77 37 2.77 41 2.77 33 2.78
49 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.75 26 2.75 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78
45 2.78 62 2.79 53 2.79 49 2.80
44 0.830 0.328 0.157- 46 2.75 24 2.76 35 2.76 48 2.77 29 2.77 42 2.77 36 2.77 18 2.78
60 2.78 41 2.78 58 2.80 59 2.81
45 0.327 0.831 0.157- 23 2.75 46 2.76 62 2.76 39 2.76 19 2.76 26 2.77 47 2.77 38 2.77
43 2.78 41 2.80 63 2.82 61 2.82
46 0.078 0.079 0.158- 44 2.75 45 2.76 35 2.77 32 2.77 48 2.77 39 2.77 47 2.77 24 2.77
23 2.78 57 2.80 63 2.80 59 2.81
47 0.078 0.829 0.158- 53 2.76 32 2.76 48 2.77 45 2.77 40 2.77 46 2.77 43 2.77 28 2.78
26 2.78 34 2.78 63 2.81 54 2.81
48 0.829 0.079 0.158- 42 2.76 44 2.77 40 2.77 47 2.77 32 2.77 46 2.77 30 2.77 37 2.78
29 2.78 52 2.80 54 2.80 59 2.80
49 0.412 0.411 0.235- 66 2.74 33 2.75 52 2.77 50 2.78 42 2.78 53 2.79 60 2.79 51 2.80
43 2.80 62 2.82
50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 49 2.78 52 2.78 51 2.79 39 2.80 37 2.80
33 2.82
51 0.159 0.412 0.236- 58 2.75 57 2.76 35 2.77 55 2.78 50 2.79 33 2.79 53 2.80 49 2.80
34 2.81
52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.79 48 2.80 37 2.80
42 2.82
53 0.161 0.663 0.235- 47 2.76 54 2.77 63 2.77 68 2.78 34 2.79 49 2.79 55 2.79 43 2.79
62 2.79 51 2.80
54 0.911 0.912 0.237- 52 2.76 53 2.77 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 58 2.78 40 2.78 36 2.78 51 2.78 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 37 2.80 38 2.81
40 2.81
57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.76 59 2.77 50 2.77 58 2.77 46 2.80 39 2.81
35 2.81
58 0.911 0.412 0.237- 60 2.74 51 2.75 59 2.77 64 2.77 57 2.77 55 2.78 44 2.80 35 2.81
36 2.81
59 0.912 0.161 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81
44 2.81
60 0.664 0.412 0.236- 58 2.74 59 2.76 64 2.77 44 2.78 52 2.79 49 2.79 41 2.80 42 2.80
62 2.80
61 0.411 0.913 0.237- 62 2.74 50 2.75 57 2.76 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80
45 2.82
62 0.412 0.665 0.234- 66 2.16 61 2.74 64 2.75 45 2.76 41 2.76 63 2.76 43 2.79 53 2.79
60 2.80 49 2.82
63 0.161 0.913 0.237- 57 2.76 62 2.76 59 2.76 61 2.77 53 2.77 54 2.78 46 2.80 47 2.81
45 2.82
64 0.662 0.662 0.237- 55 2.75 62 2.75 56 2.77 60 2.77 58 2.77 61 2.78 38 2.80 36 2.81
41 2.82
65 0.551 0.391 0.322- 69 1.19 66 1.79
66 0.452 0.565 0.301- 69 1.10 65 1.79 62 2.16 49 2.74
67 0.251 0.502 0.328- 70 0.99 68 1.58
68 0.103 0.639 0.326- 70 0.98 67 1.58 53 2.78
69 0.442 0.495 0.325- 66 1.10 65 1.19
70 0.152 0.539 0.320- 68 0.98 67 0.99
71 0.603 0.375 0.376-
72 0.320 0.511 0.396-
73 0.476 0.421 0.404-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899090 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)
0.660854510 0.663117450 0.000668610
0.411073190 0.913079460 0.000485070
0.411063400 0.663168230 0.000658050
0.160839130 0.913175350 0.000812830
0.910872270 0.412960200 0.000725490
0.911241140 0.162766890 0.001014940
0.661148720 0.412940430 0.000758710
0.161157930 0.163074460 0.000774750
0.910857060 0.913070010 0.000939190
0.910606480 0.663200350 0.000542650
0.660876510 0.912962080 0.000711200
0.160811030 0.663155360 0.000494100
0.661132090 0.162665480 0.000881810
0.411240450 0.412792350 0.000636340
0.411092690 0.162856830 0.000938120
0.161040470 0.412823450 0.000665090
0.744474980 0.745941080 0.079768470
0.744919980 0.495642870 0.079724230
0.494633790 0.746241380 0.079612960
0.994528430 0.495868760 0.079459170
0.494747180 0.995819540 0.079926050
0.245069450 0.246217800 0.080076300
0.244709990 0.996507800 0.079607220
0.995276590 0.245756190 0.079936040
0.494861470 0.495744820 0.079462610
0.244373740 0.746015870 0.079429900
0.244749070 0.495654140 0.079356160
0.994517090 0.745780100 0.079601820
0.745025100 0.245445110 0.079824140
0.744420490 0.995854700 0.080030450
0.494661490 0.245854770 0.079936820
0.994812840 0.995606680 0.080187850
0.328611930 0.328871390 0.157751580
0.077829130 0.578586530 0.156714210
0.078236080 0.328618820 0.157628680
0.828091220 0.578293510 0.157323090
0.578059350 0.078847230 0.157904200
0.578040540 0.828933300 0.157702980
0.327966740 0.079327380 0.157798280
0.827800190 0.829536680 0.157480210
0.578951780 0.578655330 0.157024090
0.579451120 0.328223400 0.157131560
0.328290520 0.579231080 0.156502470
0.829554220 0.327507530 0.157459490
0.327013050 0.830979100 0.156847540
0.078100850 0.079122910 0.157895400
0.078022060 0.829127110 0.157610280
0.828500870 0.078644730 0.157948230
0.412004500 0.410942700 0.235123220
0.411630290 0.160798960 0.237143010
0.159428350 0.411674960 0.235964880
0.662043690 0.161224610 0.236906480
0.161045650 0.662958760 0.235055030
0.911020000 0.912164470 0.237165300
0.909589920 0.662848680 0.235556330
0.661288390 0.912072760 0.237083830
0.161269480 0.161443670 0.237158840
0.911114800 0.411723220 0.236831480
0.911710660 0.161496520 0.237287270
0.663706930 0.411582580 0.235844240
0.411368090 0.912774750 0.236910360
0.411980480 0.665249890 0.234392570
0.161426980 0.912737870 0.236960150
0.661613530 0.662325020 0.236857940
0.550920080 0.390587240 0.321769730
0.452003160 0.565369390 0.300762240
0.250925050 0.501652520 0.327674920
0.103437900 0.639081530 0.326497860
0.441995680 0.495347340 0.325198850
0.151567630 0.538697960 0.320218680
0.602676790 0.375063110 0.375785300
0.320138540 0.511181510 0.395674000
0.476049160 0.421053400 0.403589460
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)
0.66085451 0.66311745 0.00066861
0.41107319 0.91307946 0.00048507
0.41106340 0.66316823 0.00065805
0.16083913 0.91317535 0.00081283
0.91087227 0.41296020 0.00072549
0.91124114 0.16276689 0.00101494
0.66114872 0.41294043 0.00075871
0.16115793 0.16307446 0.00077475
0.91085706 0.91307001 0.00093919
0.91060648 0.66320035 0.00054265
0.66087651 0.91296208 0.00071120
0.16081103 0.66315536 0.00049410
0.66113209 0.16266548 0.00088181
0.41124045 0.41279235 0.00063634
0.41109269 0.16285683 0.00093812
0.16104047 0.41282345 0.00066509
0.74447498 0.74594108 0.07976847
0.74491998 0.49564287 0.07972423
0.49463379 0.74624138 0.07961296
0.99452843 0.49586876 0.07945917
0.49474718 0.99581954 0.07992605
0.24506945 0.24621780 0.08007630
0.24470999 0.99650780 0.07960722
0.99527659 0.24575619 0.07993604
0.49486147 0.49574482 0.07946261
0.24437374 0.74601587 0.07942990
0.24474907 0.49565414 0.07935616
0.99451709 0.74578010 0.07960182
0.74502510 0.24544511 0.07982414
0.74442049 0.99585470 0.08003045
0.49466149 0.24585477 0.07993682
0.99481284 0.99560668 0.08018785
0.32861193 0.32887139 0.15775158
0.07782913 0.57858653 0.15671421
0.07823608 0.32861882 0.15762868
0.82809122 0.57829351 0.15732309
0.57805935 0.07884723 0.15790420
0.57804054 0.82893330 0.15770298
0.32796674 0.07932738 0.15779828
0.82780019 0.82953668 0.15748021
0.57895178 0.57865533 0.15702409
0.57945112 0.32822340 0.15713156
0.32829052 0.57923108 0.15650247
0.82955422 0.32750753 0.15745949
0.32701305 0.83097910 0.15684754
0.07810085 0.07912291 0.15789540
0.07802206 0.82912711 0.15761028
0.82850087 0.07864473 0.15794823
0.41200450 0.41094270 0.23512322
0.41163029 0.16079896 0.23714301
0.15942835 0.41167496 0.23596488
0.66204369 0.16122461 0.23690648
0.16104565 0.66295876 0.23505503
0.91102000 0.91216447 0.23716530
0.90958992 0.66284868 0.23555633
0.66128839 0.91207276 0.23708383
0.16126948 0.16144367 0.23715884
0.91111480 0.41172322 0.23683148
0.91171066 0.16149652 0.23728727
0.66370693 0.41158258 0.23584424
0.41136809 0.91277475 0.23691036
0.41198048 0.66524989 0.23439257
0.16142698 0.91273787 0.23696015
0.66161353 0.66232502 0.23685794
0.55092008 0.39058724 0.32176973
0.45200316 0.56536939 0.30076224
0.25092505 0.50165252 0.32767492
0.10343790 0.63908153 0.32649786
0.44199568 0.49534734 0.32519885
0.15156763 0.53869796 0.32021868
0.60267679 0.37506311 0.37578530
0.32013854 0.51118151 0.39567400
0.47604916 0.42105340 0.40358946
position of ions in cartesian coordinates (Angst):
11.00278519 6.36694636 0.01942473
9.61913661 8.76696571 0.01409245
8.23365786 6.36743393 0.01911794
6.84534840 8.76788640 0.02361467
12.38797285 3.96505241 0.02107723
11.00512856 1.56281223 0.02948645
9.61920345 3.96486259 0.02204236
2.69073670 1.56576537 0.02250836
15.16013756 8.76687497 0.02728573
13.77221963 6.36774233 0.01576529
12.38803013 8.76583868 0.02066208
5.45906374 6.36731035 0.01435480
8.23163260 1.56183853 0.02561871
6.84767481 3.96344079 0.01848721
5.46053174 1.56367579 0.02725465
4.07390528 3.96373940 0.01932247
12.38900549 7.16218046 2.31746644
11.00642374 4.75893308 2.31618116
9.62070613 7.16506380 2.31294850
13.77505965 4.76110197 2.30848053
11.00548713 9.56139760 2.32204452
4.08195614 2.36406918 2.32640964
8.23716537 9.56800595 2.31278174
12.39686808 2.35963701 2.32233475
8.23461543 4.75991195 2.30858047
6.84484810 7.16289856 2.30763017
5.46114181 4.75904129 2.30548784
15.16030475 7.16063481 2.31262486
9.62063061 2.35665017 2.31908379
13.77378483 9.56173519 2.32507759
6.84714546 2.36058353 2.32235741
16.54848466 9.55935382 2.32965044
5.46636916 3.15767064 4.58306387
4.07024877 5.55531965 4.55292577
2.68907727 3.15524558 4.57949333
12.38670451 5.55250621 4.57061520
6.84597130 0.75705455 4.58749785
11.00382681 7.95903329 4.58165192
4.07588146 0.76166473 4.58442062
13.77623165 7.96482666 4.57517991
9.62652641 5.55598024 4.56192853
8.24380585 3.15144894 4.56505079
6.85066196 5.56150832 4.54677421
11.01270530 3.14457548 4.57457795
8.23205115 7.97867611 4.55679933
1.30451008 0.75970150 4.58724219
5.46124675 7.96089416 4.57895876
9.62146861 0.75511024 4.58877702
6.84589231 3.94568131 6.83089662
5.45508436 1.54391707 6.88957639
4.04966527 3.95271213 6.85534887
8.23375203 1.54800397 6.88270462
5.46057510 6.36542269 6.82891553
15.15692425 8.75818040 6.89022397
13.75899967 6.36436576 6.84347951
12.38766670 8.75729984 6.88785707
2.68293324 1.55010728 6.89003629
12.38380462 3.95317550 6.88052569
11.00329185 1.55061472 6.89376749
9.64003890 3.95182514 6.85184399
9.62071700 8.76404002 6.88281734
8.25536501 6.38742106 6.80966947
6.84944069 8.76368592 6.88426386
11.00680757 6.35933781 6.88129442
8.27319587 3.75023762 9.34818671
8.14540994 5.42841480 8.73786846
5.56286599 4.81663495 9.51974672
4.68952158 6.13616460 9.48555029
7.64629434 4.75609554 9.44781091
4.66665982 5.17232809 9.30312496
8.76096007 3.60118212 10.91746929
6.38305244 4.90812790 11.49528399
7.61199715 4.04275956 11.72524720
--------------------------------------------------------------------------------------------------------
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 4619 (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) : 0.4218851E+04 (-0.2537630E+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 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14404.026891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005127 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741940
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -403456.37179905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.05072447
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00268786
eigenvalues EBANDS = 2478.91398328
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4218.85129335 eV
energy without entropy = 4218.85398121 energy(sigma->0) = 4218.85218930
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4321598E+04 (-0.3916994E+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 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14404.026891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005127 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741940
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -403456.37179905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.05072447
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00352200
eigenvalues EBANDS = -1842.68337175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.74689581 eV
energy without entropy = -102.74337381 energy(sigma->0) = -102.74572181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10280
total energy-change (2. order) :-0.3229108E+03 (-0.3012933E+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 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14404.026891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005127 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741940
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -403456.37179905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.05072447
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01009654
eigenvalues EBANDS = -2165.60780592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.65771144 eV
energy without entropy = -425.66780799 energy(sigma->0) = -425.66107696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10624
total energy-change (2. order) :-0.8571273E+01 (-0.8466923E+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 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14404.026891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005127 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741940
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -403456.37179905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.05072447
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01086510
eigenvalues EBANDS = -2174.17984714
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.22898411 eV
energy without entropy = -434.23984921 energy(sigma->0) = -434.23260581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11240
total energy-change (2. order) :-0.2984739E+00 (-0.2977723E+00)
number of electron 674.0000009 magnetization 69.8662881
augmentation part 188.2067159 magnetization 53.6407293
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14404.026891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98179E+01 rms(broyden)= 0.98175E+01
rms(prec ) = 0.98974E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741940
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -403456.37179905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.05072447
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01087591
eigenvalues EBANDS = -2174.47833184
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.52745799 eV
energy without entropy = -434.53833390 energy(sigma->0) = -434.53108329
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9673
total energy-change (2. order) : 0.4330498E+02 (-0.1104194E+02)
number of electron 674.0000009 magnetization 67.5282689
augmentation part 199.8476397 magnetization 51.5924780
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.973922 electrons x Angstroem
Tr[quadrupol] -14390.415693
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027750 eV
added-field ion interaction 11.084945 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76110E+01 rms(broyden)= 0.76098E+01
rms(prec ) = 0.83224E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8022
0.8022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.70948759
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -402598.39388637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22260175
PAW double counting = 51935.09121228 -50227.04878594
entropy T*S EENTRO = 0.00120611
eigenvalues EBANDS = -2914.55604459
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.22247975 eV
energy without entropy = -391.22368586 energy(sigma->0) = -391.22288179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11453
total energy-change (2. order) :-0.4384167E+03 (-0.4333357E+02)
number of electron 674.0000008 magnetization 66.1383660
augmentation part 181.2540298 magnetization 46.4885551
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -6.935215 electrons x Angstroem
Tr[quadrupol] -14400.867229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.407111 eV
added-field ion interaction -306.548712 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14982E+02 rms(broyden)= 0.14982E+02
rms(prec ) = 0.20534E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5367
0.9422 0.1313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1045.69646996
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -403434.33802204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.22638720
PAW double counting = 55109.17490689 -53427.08645794
entropy T*S EENTRO = -0.00621389
eigenvalues EBANDS = -2164.05800326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.63920367 eV
energy without entropy = -829.63298978 energy(sigma->0) = -829.63713238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9950
total energy-change (2. order) : 0.3449735E+03 (-0.1052558E+02)
number of electron 674.0000009 magnetization 62.8146266
augmentation part 194.8340020 magnetization 51.8822709
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 1.334001 electrons x Angstroem
Tr[quadrupol] -14408.429054
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.052062 eV
added-field ion interaction 54.985017 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87737E+01 rms(broyden)= 0.87733E+01
rms(prec ) = 0.98915E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5972
1.3205 0.3249 0.1463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.58524750
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -403264.32805125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.60241337
PAW double counting = 56808.32577782 -55148.70127750
entropy T*S EENTRO = 0.01057825
eigenvalues EBANDS = -2328.91211708
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -484.66569949 eV
energy without entropy = -484.67627774 energy(sigma->0) = -484.66922557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10221
total energy-change (2. order) : 0.7119449E+02 (-0.7175783E+01)
number of electron 674.0000009 magnetization 59.4839293
augmentation part 200.2042684 magnetization 50.5959512
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.589985 electrons x Angstroem
Tr[quadrupol] -14384.018340
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010183 eV
added-field ion interaction -27.838662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59372E+01 rms(broyden)= 0.59370E+01
rms(prec ) = 0.81068E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7217
1.7768 0.6646 0.3288 0.1165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.80344768
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -402527.32697197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.94444478
PAW double counting = 59915.73406488 -58291.27106029
entropy T*S EENTRO = 0.00164270
eigenvalues EBANDS = -2883.10851143
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.47121424 eV
energy without entropy = -413.47285694 energy(sigma->0) = -413.47176181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) : 0.4635822E+02 (-0.3269911E+01)
number of electron 674.0000009 magnetization 57.2250980
augmentation part 200.1130126 magnetization 41.5387290
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.670414 electrons x Angstroem
Tr[quadrupol] -14411.874128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.081631 eV
added-field ion interaction -53.899624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28544E+01 rms(broyden)= 0.28543E+01
rms(prec ) = 0.37102E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7292
1.9370 0.6369 0.6369 0.3168 0.1183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.67103722
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -403173.04196731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.76437789
PAW double counting = 61030.11147993 -59403.99161628
entropy T*S EENTRO = 0.01192578
eigenvalues EBANDS = -2172.38995789
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.11299125 eV
energy without entropy = -367.12491702 energy(sigma->0) = -367.11696651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10350
total energy-change (2. order) :-0.9125984E+01 (-0.1506282E+01)
number of electron 674.0000010 magnetization 56.0999147
augmentation part 201.0947548 magnetization 38.9084983
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.224488 electrons x Angstroem
Tr[quadrupol] -14413.577603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001474 eV
added-field ion interaction 8.583180 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33659E+01 rms(broyden)= 0.33650E+01
rms(prec ) = 0.44295E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7097
2.1564 0.6403 0.5217 0.5217 0.2998 0.1184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.23399775
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -403151.26434978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.51112663
PAW double counting = 61661.39391143 -60040.99095666
entropy T*S EENTRO = -0.00179253
eigenvalues EBANDS = -2255.87264140
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.23897516 eV
energy without entropy = -376.23718263 energy(sigma->0) = -376.23837765
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9994
total energy-change (2. order) : 0.5804937E+01 (-0.4469245E+00)
number of electron 674.0000010 magnetization 54.8546075
augmentation part 201.0430237 magnetization 39.9476547
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.448122 electrons x Angstroem
Tr[quadrupol] -14407.869960
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005875 eV
added-field ion interaction 18.470755 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20963E+01 rms(broyden)= 0.20962E+01
rms(prec ) = 0.25248E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6847
2.0764 0.5956 0.5956 0.5583 0.5583 0.1184 0.2903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.11717239
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -403045.65738683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.90656561
PAW double counting = 62042.94139142 -60427.05721069
entropy T*S EENTRO = -0.01530684
eigenvalues EBANDS = -2360.42099282
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.43403836 eV
energy without entropy = -370.41873152 energy(sigma->0) = -370.42893608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10175
total energy-change (2. order) : 0.1408962E+01 (-0.1541657E+00)
number of electron 674.0000010 magnetization 53.9869201
augmentation part 200.9868556 magnetization 38.5758524
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.535386 electrons x Angstroem
Tr[quadrupol] -14404.567750
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008386 eV
added-field ion interaction 23.664987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14495E+01 rms(broyden)= 0.14494E+01
rms(prec ) = 0.16561E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6487
2.0604 0.6851 0.6851 0.5110 0.5110 0.1184 0.3093 0.3093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.30889370
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -402981.66179358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.52169819
PAW double counting = 61832.44485265 -60213.64678686
entropy T*S EENTRO = -0.01188138
eigenvalues EBANDS = -2430.73178866
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.02507653 eV
energy without entropy = -369.01319516 energy(sigma->0) = -369.02111608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10203
total energy-change (2. order) :-0.2509791E+01 (-0.9768316E-01)
number of electron 674.0000010 magnetization 50.9332308
augmentation part 200.9094751 magnetization 35.0469241
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.545725 electrons x Angstroem
Tr[quadrupol] -14402.604489
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008713 eV
added-field ion interaction 17.609027 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11985E+01 rms(broyden)= 0.11984E+01
rms(prec ) = 0.13004E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6954
2.0750 1.0193 1.0193 0.5566 0.4878 0.4878 0.2973 0.1184 0.1968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.25260662
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -402955.85014106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.89190068
PAW double counting = 61797.01156937 -60177.48416326
entropy T*S EENTRO = -0.00936557
eigenvalues EBANDS = -2451.09900346
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.53486727 eV
energy without entropy = -371.52550171 energy(sigma->0) = -371.53174542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11880
total energy-change (2. order) :-0.1003791E+02 (-0.2970360E+00)
number of electron 674.0000009 magnetization 48.4255904
augmentation part 200.8634150 magnetization 33.1232392
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.494104 electrons x Angstroem
Tr[quadrupol] -14398.525377
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007142 eV
added-field ion interaction 26.262973 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14536E+01 rms(broyden)= 0.14535E+01
rms(prec ) = 0.17622E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7192
2.0616 1.1692 1.1692 0.6908 0.5514 0.5514 0.1184 0.3945 0.2858 0.2002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.90812305
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -402893.98959751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.04859971
PAW double counting = 61887.86901640 -60268.67507436
entropy T*S EENTRO = -0.00838374
eigenvalues EBANDS = -2524.47718931
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.57277634 eV
energy without entropy = -381.56439261 energy(sigma->0) = -381.56998177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11540
total energy-change (2. order) :-0.6138673E+01 (-0.2458505E+00)
number of electron 674.0000009 magnetization 46.9194363
augmentation part 200.3896394 magnetization 31.7947993
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.377007 electrons x Angstroem
Tr[quadrupol] -14399.764619
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004158 eV
added-field ion interaction 13.289806 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13886E+01 rms(broyden)= 0.13885E+01
rms(prec ) = 0.17525E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7066
1.9496 1.1434 1.1434 1.0230 0.5934 0.5934 0.1184 0.3566 0.3566 0.3020
0.1929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.93794066
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -402959.75603393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.55074637
PAW double counting = 61888.36416180 -60267.63991672
entropy T*S EENTRO = -0.00605511
eigenvalues EBANDS = -2449.91402226
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.71144977 eV
energy without entropy = -387.70539467 energy(sigma->0) = -387.70943141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10719
total energy-change (2. order) :-0.1293863E+01 (-0.1133557E+00)
number of electron 674.0000009 magnetization 45.1505269
augmentation part 200.0762256 magnetization 30.1543835
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.260344 electrons x Angstroem
Tr[quadrupol] -14402.629078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001983 eV
added-field ion interaction 6.847033 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89134E+00 rms(broyden)= 0.89131E+00
rms(prec ) = 0.10919E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7337
1.9851 1.9851 0.8632 0.8632 0.6340 0.6340 0.4992 0.4992 0.1184 0.2932
0.2379 0.1916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.49734273
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -403030.07930737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.61433273
PAW double counting = 61817.21993335 -60195.00589718
entropy T*S EENTRO = -0.00698395
eigenvalues EBANDS = -2374.99646255
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.00531282 eV
energy without entropy = -388.99832887 energy(sigma->0) = -389.00298484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10600
total energy-change (2. order) :-0.2771600E+01 (-0.6897750E-01)
number of electron 674.0000009 magnetization 43.9344070
augmentation part 200.0571746 magnetization 29.7881265
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.220778 electrons x Angstroem
Tr[quadrupol] -14403.629371
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001426 eV
added-field ion interaction 9.758793 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69722E+00 rms(broyden)= 0.69721E+00
rms(prec ) = 0.78373E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7183
2.0645 2.0645 0.6813 0.6813 0.9011 0.7906 0.5066 0.5066 0.1184 0.3057
0.2808 0.2464 0.1904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.40965985
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -403046.48281065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.40428202
PAW double counting = 61744.34289125 -60121.89530170
entropy T*S EENTRO = -0.00243591
eigenvalues EBANDS = -2362.30492690
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.77691263 eV
energy without entropy = -391.77447672 energy(sigma->0) = -391.77610066
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10152
total energy-change (2. order) :-0.1560721E+01 (-0.2069341E-01)
number of electron 674.0000009 magnetization 42.4110999
augmentation part 200.1665252 magnetization 28.7489441
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.252528 electrons x Angstroem
Tr[quadrupol] -14403.164762
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001866 eV
added-field ion interaction 13.422562 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66265E+00 rms(broyden)= 0.66265E+00
rms(prec ) = 0.75678E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7263
2.1834 2.0090 0.8115 0.8115 0.8545 0.8545 0.5516 0.5516 0.1184 0.3517
0.3517 0.2940 0.2340 0.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.07298876
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -403028.68174353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.03720857
PAW double counting = 61726.23944480 -60104.25620223
entropy T*S EENTRO = -0.00788825
eigenvalues EBANDS = -2383.49317152
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.33763399 eV
energy without entropy = -393.32974574 energy(sigma->0) = -393.33500458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10723
total energy-change (2. order) :-0.1456107E+01 (-0.2222381E-01)
number of electron 674.0000009 magnetization 40.0073998
augmentation part 200.2502505 magnetization 26.9668066
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.292729 electrons x Angstroem
Tr[quadrupol] -14402.869501
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002507 eV
added-field ion interaction 16.432719 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67861E+00 rms(broyden)= 0.67861E+00
rms(prec ) = 0.77623E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7409
2.3608 2.0114 1.0462 1.0462 0.7812 0.7812 0.5865 0.5865 0.4109 0.4109
0.1184 0.2943 0.2628 0.1908 0.2257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.08250511
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -403016.13577353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.94596084
PAW double counting = 61694.92125741 -60073.09876422
entropy T*S EENTRO = -0.01076569
eigenvalues EBANDS = -2399.24989026
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.79374094 eV
energy without entropy = -394.78297525 energy(sigma->0) = -394.79015237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11706
total energy-change (2. order) :-0.2112663E+01 (-0.4917219E-01)
number of electron 674.0000009 magnetization 36.3748875
augmentation part 200.2991856 magnetization 24.2354179
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.312923 electrons x Angstroem
Tr[quadrupol] -14402.944334
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002865 eV
added-field ion interaction 17.566350 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64861E+00 rms(broyden)= 0.64860E+00
rms(prec ) = 0.73414E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8111
2.5583 2.5583 1.3578 1.3578 0.7153 0.7153 0.6720 0.5652 0.5652 0.5318
0.1184 0.3340 0.2920 0.2394 0.1908 0.2068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.21577784
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -403012.59062138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.47231948
PAW double counting = 61633.05085896 -60011.04789122
entropy T*S EENTRO = -0.01178490
eigenvalues EBANDS = -2404.74679196
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.90640379 eV
energy without entropy = -396.89461889 energy(sigma->0) = -396.90247549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12736
total energy-change (2. order) :-0.3532951E+01 (-0.1046075E+00)
number of electron 674.0000009 magnetization 32.2778544
augmentation part 200.2247461 magnetization 21.4377749
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.216376 electrons x Angstroem
Tr[quadrupol] -14404.189894
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001370 eV
added-field ion interaction 11.500978 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56017E+00 rms(broyden)= 0.56016E+00
rms(prec ) = 0.61676E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8710
3.7047 2.4051 1.5097 1.5097 0.7523 0.7523 0.7057 0.5616 0.5616 0.5449
0.4320 0.1184 0.3231 0.2914 0.2390 0.1910 0.2037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.15190119
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -403038.11228649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.90965555
PAW double counting = 61529.61508223 -59906.71354057
entropy T*S EENTRO = -0.01434199
eigenvalues EBANDS = -2375.02755411
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.43935478 eV
energy without entropy = -400.42501279 energy(sigma->0) = -400.43457412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13041
total energy-change (2. order) :-0.3816511E+01 (-0.1134541E+00)
number of electron 674.0000009 magnetization 27.3444226
augmentation part 200.0888575 magnetization 17.9587152
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.085036 electrons x Angstroem
Tr[quadrupol] -14405.885265
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000212 eV
added-field ion interaction 4.012435 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48102E+00 rms(broyden)= 0.48100E+00
rms(prec ) = 0.50917E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9206
4.8203 2.3779 1.6207 1.6207 0.7754 0.7754 0.5672 0.5672 0.6636 0.6636
0.4538 0.1184 0.3462 0.2904 0.2777 0.2376 0.1909 0.2031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.66451588
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -403069.53340653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.98250851
PAW double counting = 61445.93196219 -59822.32060925
entropy T*S EENTRO = -0.01386675
eigenvalues EBANDS = -2337.71869918
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.25586572 eV
energy without entropy = -404.24199897 energy(sigma->0) = -404.25124347
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13200
total energy-change (2. order) :-0.3624692E+01 (-0.1224020E+00)
number of electron 674.0000009 magnetization 24.3237282
augmentation part 199.9535386 magnetization 16.9104213
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.097936 electrons x Angstroem
Tr[quadrupol] -14407.992056
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000281 eV
added-field ion interaction -4.036742 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45410E+00 rms(broyden)= 0.45408E+00
rms(prec ) = 0.46983E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9324
5.4703 2.4191 1.6736 1.6736 0.7863 0.7863 0.5735 0.5735 0.6422 0.6422
0.4363 0.4363 0.1184 0.3208 0.2932 0.2445 0.2334 0.1910 0.2018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.61526973
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -403100.96398273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.09548230
PAW double counting = 61375.04545251 -59751.02353777
entropy T*S EENTRO = -0.02500777
eigenvalues EBANDS = -2299.37596349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.88055780 eV
energy without entropy = -407.85555003 energy(sigma->0) = -407.87222188
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11827
total energy-change (2. order) :-0.1700206E+01 (-0.3784040E-01)
number of electron 674.0000009 magnetization 22.6526810
augmentation part 199.9122272 magnetization 16.6252836
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.238348 electrons x Angstroem
Tr[quadrupol] -14409.477261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001662 eV
added-field ion interaction -6.268530 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47043E+00 rms(broyden)= 0.47042E+00
rms(prec ) = 0.48440E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9017
5.6184 2.4395 1.6853 1.6853 0.7899 0.7899 0.5762 0.5762 0.6297 0.6297
0.4359 0.4359 0.1184 0.3213 0.2944 0.2540 0.2357 0.1910 0.2016 0.1255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.38210067
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -403117.60209626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.68168364
PAW double counting = 61330.45759002 -59706.26624377
entropy T*S EENTRO = -0.02985432
eigenvalues EBANDS = -2280.95567355
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.58076417 eV
energy without entropy = -409.55090985 energy(sigma->0) = -409.57081273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10916
total energy-change (2. order) :-0.5766385E+00 (-0.1040995E-01)
number of electron 674.0000009 magnetization 23.0382050
augmentation part 199.8954914 magnetization 17.8441869
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.311017 electrons x Angstroem
Tr[quadrupol] -14410.426393
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002830 eV
added-field ion interaction -4.467878 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46986E+00 rms(broyden)= 0.46986E+00
rms(prec ) = 0.47887E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8813
5.4759 2.4035 1.6628 1.6628 0.7881 0.7881 0.4759 0.5753 0.5753 0.6158
0.6158 0.5273 0.5273 0.1184 0.3301 0.2930 0.2659 0.2380 0.1910 0.2026
0.1745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.18158504
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -403126.63544714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.20978573
PAW double counting = 61302.88599455 -59678.58190062
entropy T*S EENTRO = -0.03005879
eigenvalues EBANDS = -2273.93909084
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.15740266 eV
energy without entropy = -410.12734387 energy(sigma->0) = -410.14738307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10403
total energy-change (2. order) : 0.8761302E-01 (-0.9430168E-03)
number of electron 674.0000009 magnetization 25.0292920
augmentation part 199.9016505 magnetization 19.6238716
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.296878 electrons x Angstroem
Tr[quadrupol] -14410.244232
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002578 eV
added-field ion interaction -4.264774 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46510E+00 rms(broyden)= 0.46510E+00
rms(prec ) = 0.47472E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9053
5.4047 2.3614 1.4749 1.6371 1.6371 0.7933 0.7933 0.6742 0.6742 0.5698
0.5698 0.6335 0.5596 0.1184 0.3449 0.3180 0.2905 0.2553 0.2390 0.1910
0.2029 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.38494033
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -403124.58217001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.27999473
PAW double counting = 61308.69920284 -59684.43017673
entropy T*S EENTRO = -0.03041584
eigenvalues EBANDS = -2276.14289437
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.06978964 eV
energy without entropy = -410.03937380 energy(sigma->0) = -410.05965103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11408
total energy-change (2. order) : 0.2709409E+00 (-0.5350229E-02)
number of electron 674.0000009 magnetization 28.5314912
augmentation part 199.9554361 magnetization 21.9087991
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.239051 electrons x Angstroem
Tr[quadrupol] -14409.527603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001672 eV
added-field ion interaction -2.720821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44520E+00 rms(broyden)= 0.44519E+00
rms(prec ) = 0.45074E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0158
5.7064 3.7154 2.3118 1.6094 1.6094 0.9477 0.9477 0.7557 0.7557 0.5651
0.5651 0.6401 0.6401 0.4720 0.1184 0.3491 0.2925 0.3074 0.2515 0.2376
0.1910 0.2027 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.92979985
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -403113.19831336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.51116211
PAW double counting = 61325.77828429 -59701.70223465
entropy T*S EENTRO = -0.02815397
eigenvalues EBANDS = -2288.84112239
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.79884871 eV
energy without entropy = -409.77069474 energy(sigma->0) = -409.78946405
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13953
total energy-change (2. order) :-0.1697084E+00 (-0.1593571E-01)
number of electron 674.0000009 magnetization 32.6180842
augmentation part 199.9972641 magnetization 24.0802491
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.154362 electrons x Angstroem
Tr[quadrupol] -14408.328261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000697 eV
added-field ion interaction -2.678038 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48996E+00 rms(broyden)= 0.48995E+00
rms(prec ) = 0.49857E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0592
5.7922 5.2887 2.3467 1.5758 1.5758 1.0374 1.0374 0.7506 0.7506 0.5654
0.5654 0.6361 0.6361 0.4856 0.1184 0.3469 0.3127 0.2942 0.2504 0.2504
0.2368 0.1910 0.2028 0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.97355698
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -403096.15665689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.56615661
PAW double counting = 61354.42570977 -59730.60990850
entropy T*S EENTRO = -0.01349406
eigenvalues EBANDS = -2305.90565045
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.96855714 eV
energy without entropy = -409.95506309 energy(sigma->0) = -409.96405912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13865
total energy-change (2. order) : 0.1920051E+00 (-0.1476467E-01)
number of electron 674.0000009 magnetization 30.8205873
augmentation part 200.0091824 magnetization 20.9672504
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.056753 electrons x Angstroem
Tr[quadrupol] -14406.971770
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000094 eV
added-field ion interaction -1.492603 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61615E+00 rms(broyden)= 0.61615E+00
rms(prec ) = 0.62412E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9933
6.1849 3.9286 2.2944 1.6065 1.6065 1.0350 1.0350 0.7570 0.7570 0.5658
0.5658 0.6417 0.6417 0.4913 0.3382 0.1184 0.3510 0.3142 0.2932 0.2544
0.2497 0.2369 0.1910 0.2027 0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.15959564
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -403077.74992298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.13274112
PAW double counting = 61372.65896868 -59748.87817548
entropy T*S EENTRO = -0.00770475
eigenvalues EBANDS = -2325.84378366
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.77655201 eV
energy without entropy = -409.76884726 energy(sigma->0) = -409.77398376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10473
total energy-change (2. order) :-0.5798065E+00 (-0.1876824E-02)
number of electron 674.0000009 magnetization 20.4898762
augmentation part 200.0024597 magnetization 11.0691274
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.107119 electrons x Angstroem
Tr[quadrupol] -14407.678406
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000336 eV
added-field ion interaction -2.497625 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56756E+00 rms(broyden)= 0.56756E+00
rms(prec ) = 0.57828E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0375
8.4050 2.2048 1.8322 1.8322 1.7422 1.7422 1.0434 1.0434 0.7624 0.7624
0.5666 0.5666 0.6210 0.6210 0.5280 0.1184 0.3547 0.3547 0.3083 0.2905
0.2539 0.2380 0.1910 0.2026 0.2162 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.15433135
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -403086.77525708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.45145923
PAW double counting = 61363.27005407 -59739.49315966
entropy T*S EENTRO = -0.00854415
eigenvalues EBANDS = -2315.70697167
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.35635850 eV
energy without entropy = -410.34781435 energy(sigma->0) = -410.35351045
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15925
total energy-change (2. order) :-0.1119526E+01 (-0.6618814E-01)
number of electron 674.0000009 magnetization 20.3128750
augmentation part 199.4550241 magnetization 14.4869212
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.440557 electrons x Angstroem
Tr[quadrupol] -14412.271138
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005678 eV
added-field ion interaction -7.643236 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83440E+00 rms(broyden)= 0.83277E+00
rms(prec ) = 0.90437E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0080
8.4986 2.2305 1.8675 1.8675 1.7520 1.7520 1.0380 1.0380 0.7625 0.7625
0.5667 0.5667 0.6154 0.6154 0.5369 0.1184 0.3573 0.3573 0.3089 0.2908
0.2542 0.2381 0.1910 0.2026 0.2180 0.1725 0.0358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.00337811
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -403142.75337978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.11496738
PAW double counting = 61295.26277806 -59671.49073695
entropy T*S EENTRO = -0.03403710
eigenvalues EBANDS = -2254.33058331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.47588419 eV
energy without entropy = -411.44184709 energy(sigma->0) = -411.46453849
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11131
total energy-change (2. order) : 0.2623335E+00 (-0.2830924E-02)
number of electron 674.0000009 magnetization 10.2511252
augmentation part 199.8933161 magnetization 5.0196154
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.423460 electrons x Angstroem
Tr[quadrupol] -14412.073831
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005246 eV
added-field ion interaction -7.346621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57991E+00 rms(broyden)= 0.57891E+00
rms(prec ) = 0.58966E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2030
13.5410 2.0491 2.0491 2.1600 1.9812 1.9812 1.0970 1.0970 0.7674 0.7674
0.5692 0.5692 0.6399 0.6399 0.5865 0.4969 0.1184 0.3617 0.3249 0.2911
0.2822 0.2491 0.2372 0.2027 0.1910 0.1727 0.1958 0.0659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.30042523
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -403135.03873501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.31115533
PAW double counting = 61288.90557945 -59665.12991174
entropy T*S EENTRO = -0.03423642
eigenvalues EBANDS = -2262.27955697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.21355072 eV
energy without entropy = -411.17931430 energy(sigma->0) = -411.20213858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16063
total energy-change (2. order) :-0.1956414E+01 (-0.5411323E-01)
number of electron 674.0000009 magnetization 8.6530313
augmentation part 199.1378488 magnetization 7.4311451
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.709041 electrons x Angstroem
Tr[quadrupol] -14415.217542
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014708 eV
added-field ion interaction -37.687432 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95796E+00 rms(broyden)= 0.95619E+00
rms(prec ) = 0.10852E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1739
13.8179 2.0527 2.0527 2.1609 1.9850 1.9850 1.1017 1.1017 0.7677 0.7677
0.5691 0.5691 0.6481 0.6481 0.5731 0.5016 0.3630 0.1184 0.3261 0.2915
0.2829 0.2490 0.2372 0.1910 0.2027 0.1966 0.1727 0.0398 0.0706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.95015243
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -403183.19902775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.84096836
PAW double counting = 61220.79342668 -59596.92020456
entropy T*S EENTRO = 0.00239170
eigenvalues EBANDS = -2184.38940053
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.16996426 eV
energy without entropy = -413.17235595 energy(sigma->0) = -413.17076149
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11272
total energy-change (2. order) : 0.3372075E+00 (-0.2361887E-02)
number of electron 674.0000009 magnetization 7.8438151
augmentation part 199.1547567 magnetization 6.9850916
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.677099 electrons x Angstroem
Tr[quadrupol] -14414.730226
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013413 eV
added-field ion interaction -48.110934 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91141E+00 rms(broyden)= 0.91133E+00
rms(prec ) = 0.10424E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1675
14.2898 2.0679 2.0679 2.1166 2.0129 2.0129 1.0897 1.0897 0.7682 0.7682
0.6589 0.6589 0.5696 0.5696 0.5728 0.4887 0.2711 0.2711 0.1184 0.3619
0.3232 0.2909 0.2792 0.2490 0.2374 0.2027 0.1910 0.1727 0.1933 0.0612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.52794572
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -403177.97289172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.88558673
PAW double counting = 61213.84076282 -59590.08057708
entropy T*S EENTRO = 0.01012371
eigenvalues EBANDS = -2178.79543630
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.83275671 eV
energy without entropy = -412.84288042 energy(sigma->0) = -412.83613128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10531
total energy-change (2. order) : 0.2727046E+00 (-0.9711180E-03)
number of electron 674.0000009 magnetization 4.8262318
augmentation part 199.3391410 magnetization 4.2467578
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.655363 electrons x Angstroem
Tr[quadrupol] -14414.270964
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012565 eV
added-field ion interaction -52.432556 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74452E+00 rms(broyden)= 0.74439E+00
rms(prec ) = 0.84449E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2263
16.1839 2.0729 2.0729 2.0966 2.0910 2.0910 1.1059 1.1059 0.7635 0.7635
0.6071 0.6071 0.5697 0.5697 0.6398 0.6398 0.5939 0.4703 0.3749 0.1184
0.3318 0.3012 0.2888 0.2527 0.2468 0.2381 0.2027 0.1726 0.1910 0.1898
0.0611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.20717143
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -403169.20556924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.92663682
PAW double counting = 61221.04569771 -59597.46419289
entropy T*S EENTRO = 0.00743121
eigenvalues EBANDS = -2182.82895653
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.56005209 eV
energy without entropy = -412.56748330 energy(sigma->0) = -412.56252916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13866
total energy-change (2. order) :-0.3108996E+00 (-0.5556711E-02)
number of electron 674.0000009 magnetization 3.3687774
augmentation part 199.9894733 magnetization 2.6032165
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.661068 electrons x Angstroem
Tr[quadrupol] -14414.324028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012785 eV
added-field ion interaction -54.861361 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33129E+00 rms(broyden)= 0.32634E+00
rms(prec ) = 0.34822E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2445
17.6107 2.1785 2.1785 1.9929 1.9929 2.0269 1.1362 1.1362 0.7631 0.7631
0.6593 0.6593 0.6586 0.6586 0.5695 0.5695 0.5392 0.4683 0.4405 0.3499
0.1184 0.3104 0.2901 0.2660 0.2507 0.2378 0.2027 0.1909 0.1920 0.1727
0.1798 0.0611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.77814669
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -403155.24376208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.51862237
PAW double counting = 61220.71254782 -59597.37771974
entropy T*S EENTRO = 0.01062654
eigenvalues EBANDS = -2194.02114266
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.87095164 eV
energy without entropy = -412.88157818 energy(sigma->0) = -412.87449382
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12172
total energy-change (2. order) :-0.5515623E+00 (-0.2358415E-02)
number of electron 674.0000009 magnetization 3.8488691
augmentation part 199.7957542 magnetization 3.8654864
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.690616 electrons x Angstroem
Tr[quadrupol] -14414.733683
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013953 eV
added-field ion interaction -57.313576 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34829E+00 rms(broyden)= 0.34780E+00
rms(prec ) = 0.37946E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2440
17.8281 2.2953 2.2953 2.0757 2.0757 1.8542 1.1502 1.1502 0.9004 0.9004
0.7483 0.7483 0.6715 0.6715 0.5674 0.5674 0.5482 0.4115 0.4115 0.1184
0.3509 0.3509 0.3169 0.2913 0.2730 0.2483 0.2377 0.2027 0.1910 0.1922
0.1724 0.1737 0.0611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.32476294
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -403159.26383474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.92618329
PAW double counting = 61227.67654805 -59604.52471327
entropy T*S EENTRO = 0.00281540
eigenvalues EBANDS = -2187.31600501
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.42251392 eV
energy without entropy = -413.42532932 energy(sigma->0) = -413.42345238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11632
total energy-change (2. order) :-0.1157788E+00 (-0.1979131E-02)
number of electron 674.0000009 magnetization 3.9726782
augmentation part 199.6843581 magnetization 4.2762478
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.665860 electrons x Angstroem
Tr[quadrupol] -14414.320864
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012971 eV
added-field ion interaction -53.272390 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44873E+00 rms(broyden)= 0.44834E+00
rms(prec ) = 0.49454E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2395
18.1289 2.2220 2.2220 2.2432 2.2432 1.7609 1.1830 1.1830 1.0609 1.0609
0.7558 0.7558 0.5674 0.5674 0.6502 0.6088 0.6088 0.4532 0.3613 0.3613
0.3743 0.1184 0.3272 0.2906 0.2983 0.2545 0.2487 0.2377 0.0611 0.2027
0.1910 0.1894 0.1726 0.1796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.36693132
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -403143.23915069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73987322
PAW double counting = 61268.49882057 -59645.79259015
entropy T*S EENTRO = 0.01011942
eigenvalues EBANDS = -2206.87402584
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.53829274 eV
energy without entropy = -413.54841216 energy(sigma->0) = -413.54166588
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11986
total energy-change (2. order) : 0.1250987E+00 (-0.3063702E-02)
number of electron 674.0000009 magnetization 2.9190702
augmentation part 200.0427297 magnetization 2.3134701
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.612653 electrons x Angstroem
Tr[quadrupol] -14413.554439
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010981 eV
added-field ion interaction -49.015551 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24191E+00 rms(broyden)= 0.23911E+00
rms(prec ) = 0.26125E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2705
20.0045 2.3356 2.3356 2.1389 2.1389 1.4183 1.3639 1.3639 1.0855 1.0855
0.7655 0.7655 0.5687 0.5687 0.6286 0.5995 0.5995 0.5064 0.4100 0.4100
0.1184 0.3572 0.3388 0.2887 0.2887 0.2698 0.2487 0.2396 0.2251 0.2026
0.1910 0.1914 0.1726 0.1794 0.0611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.62576075
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -403118.23974258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.76134218
PAW double counting = 61280.50448320 -59658.02029419
entropy T*S EENTRO = 0.00663321
eigenvalues EBANDS = -2235.80310605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.41319408 eV
energy without entropy = -413.41982729 energy(sigma->0) = -413.41540515
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11409
total energy-change (2. order) :-0.3285866E+00 (-0.1409676E-02)
number of electron 674.0000009 magnetization 1.3039064
augmentation part 200.0655366 magnetization 0.9095310
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.591594 electrons x Angstroem
Tr[quadrupol] -14413.278625
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010239 eV
added-field ion interaction -45.565637 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19666E+00 rms(broyden)= 0.19655E+00
rms(prec ) = 0.20712E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3165
21.9179 2.4864 2.4864 1.9475 1.9475 1.6611 1.5243 1.5243 0.9745 0.9745
0.7870 0.7870 0.6809 0.6809 0.6899 0.5625 0.5625 0.5249 0.5249 0.3603
0.3603 0.1184 0.3495 0.3495 0.3046 0.3046 0.2803 0.2501 0.2457 0.2373
0.0611 0.2027 0.1910 0.1904 0.1726 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.07641610
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -403099.70091628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27948833
PAW double counting = 61289.91029888 -59667.75934910
entropy T*S EENTRO = 0.00243278
eigenvalues EBANDS = -2257.30188085
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.74178071 eV
energy without entropy = -413.74421349 energy(sigma->0) = -413.74259163
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11138
total energy-change (2. order) :-0.1591609E+00 (-0.1312747E-02)
number of electron 674.0000009 magnetization 1.0019028
augmentation part 200.0770790 magnetization 0.9280842
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.592771 electrons x Angstroem
Tr[quadrupol] -14413.388346
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010280 eV
added-field ion interaction -42.119067 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19005E+00 rms(broyden)= 0.19005E+00
rms(prec ) = 0.21255E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3126
22.1623 2.6503 2.6503 1.9038 1.9038 1.6560 1.6560 1.4764 0.8784 0.8784
0.8904 0.8904 0.7460 0.7460 0.5645 0.5645 0.6087 0.6087 0.5900 0.4504
0.3609 0.3609 0.1184 0.3603 0.3288 0.2964 0.2964 0.0611 0.2628 0.2503
0.2380 0.2273 0.2027 0.1910 0.1906 0.1727 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.52294625
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -403087.67707587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03219976
PAW double counting = 61273.29926605 -59651.14874434
entropy T*S EENTRO = 0.00023733
eigenvalues EBANDS = -2272.68150018
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.90094160 eV
energy without entropy = -413.90117892 energy(sigma->0) = -413.90102071
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10704
total energy-change (2. order) :-0.1354604E+00 (-0.6980597E-03)
number of electron 674.0000009 magnetization 0.9688817
augmentation part 200.0790620 magnetization 0.9600241
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.552385 electrons x Angstroem
Tr[quadrupol] -14412.897531
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008927 eV
added-field ion interaction -37.601312 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16586E+00 rms(broyden)= 0.16586E+00
rms(prec ) = 0.18916E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3311
22.7291 2.8536 2.8536 1.8902 1.8902 1.7321 1.7321 1.2554 1.1118 1.1118
0.9402 0.9402 0.7576 0.7576 0.5665 0.5665 0.6414 0.6414 0.6303 0.4830
0.3735 0.3735 0.3937 0.1184 0.3286 0.3286 0.2947 0.2947 0.0611 0.2693
0.2529 0.2439 0.2368 0.2027 0.1910 0.1905 0.1726 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.04205408
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -403070.36969391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78507840
PAW double counting = 61285.90854586 -59663.95370908
entropy T*S EENTRO = -0.00057560
eigenvalues EBANDS = -2294.19983116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.03640199 eV
energy without entropy = -414.03582639 energy(sigma->0) = -414.03621012
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11684
total energy-change (2. order) :-0.1868313E+00 (-0.1225626E-02)
number of electron 674.0000009 magnetization 0.8157858
augmentation part 200.0911092 magnetization 0.7969559
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.494519 electrons x Angstroem
Tr[quadrupol] -14411.824522
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007154 eV
added-field ion interaction -32.186881 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13125E+00 rms(broyden)= 0.13124E+00
rms(prec ) = 0.14236E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3187
23.0542 2.8815 2.8815 1.8969 1.8969 1.6506 1.6506 1.3160 1.2085 1.2085
0.9564 0.9564 0.7600 0.7600 0.6440 0.6352 0.6352 0.5668 0.5668 0.4490
0.4490 0.3727 0.3727 0.1184 0.3400 0.3400 0.0611 0.2982 0.2982 0.2857
0.2621 0.2512 0.2391 0.2352 0.2027 0.1910 0.1905 0.1726 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.45825731
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -403041.21484354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.43749315
PAW double counting = 61292.31556560 -59670.50989189
entropy T*S EENTRO = -0.00116727
eigenvalues EBANDS = -2328.46037608
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.22323333 eV
energy without entropy = -414.22206606 energy(sigma->0) = -414.22284424
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10568
total energy-change (2. order) :-0.1168146E+00 (-0.3166079E-03)
number of electron 674.0000009 magnetization 0.6378743
augmentation part 200.0979129 magnetization 0.6359325
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.474816 electrons x Angstroem
Tr[quadrupol] -14411.416725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006596 eV
added-field ion interaction -29.487758 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11451E+00 rms(broyden)= 0.11451E+00
rms(prec ) = 0.12096E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3160
23.3246 2.9566 2.9566 2.0870 1.9074 1.9074 1.3456 1.3456 1.2641 1.2641
0.9586 0.9586 0.7665 0.7665 0.6561 0.6561 0.6741 0.5658 0.5658 0.5210
0.5210 0.3688 0.3688 0.1184 0.3784 0.3540 0.0611 0.3163 0.2926 0.2926
0.2686 0.2510 0.2405 0.2359 0.2027 0.1726 0.1717 0.1910 0.1906 0.1939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.15793854
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -403029.34930233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25789313
PAW double counting = 61289.71506090 -59667.92659020
entropy T*S EENTRO = -0.00161182
eigenvalues EBANDS = -2342.94516554
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.34004791 eV
energy without entropy = -414.33843609 energy(sigma->0) = -414.33951064
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10877
total energy-change (2. order) :-0.1016052E+00 (-0.3473566E-03)
number of electron 674.0000009 magnetization 0.5074155
augmentation part 200.1085721 magnetization 0.5217722
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.448956 electrons x Angstroem
Tr[quadrupol] -14410.883530
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005897 eV
added-field ion interaction -26.542276 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95628E-01 rms(broyden)= 0.95628E-01
rms(prec ) = 0.98487E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3162
23.4603 3.1512 3.1512 2.2329 1.9202 1.9202 1.4469 1.4469 1.2615 0.9632
0.9632 1.0336 0.7719 0.7719 0.7099 0.7099 0.6914 0.5652 0.5652 0.5809
0.5809 0.4584 0.3690 0.3690 0.1184 0.3589 0.3341 0.3068 0.2969 0.2969
0.0611 0.2667 0.2527 0.2434 0.2368 0.2027 0.1910 0.1905 0.1726 0.1717
0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.10412017
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -403015.27225080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09158628
PAW double counting = 61285.44829649 -59663.66209232
entropy T*S EENTRO = -0.00170954
eigenvalues EBANDS = -2359.90133276
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.44165307 eV
energy without entropy = -414.43994353 energy(sigma->0) = -414.44108322
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11746
total energy-change (2. order) :-0.1089795E+00 (-0.5805339E-03)
number of electron 674.0000009 magnetization 0.6261896
augmentation part 200.1200019 magnetization 0.6386806
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.402136 electrons x Angstroem
Tr[quadrupol] -14409.986070
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004731 eV
added-field ion interaction -22.574449 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75276E-01 rms(broyden)= 0.75275E-01
rms(prec ) = 0.76472E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3289
23.4133 3.5107 3.5107 2.3207 1.9317 1.9317 1.4818 1.4818 1.2222 1.2222
1.1008 0.9221 0.9221 0.7615 0.7615 0.7741 0.6657 0.6657 0.5660 0.5660
0.6443 0.4987 0.3711 0.3711 0.1184 0.3856 0.0611 0.3298 0.3298 0.2970
0.2970 0.2837 0.2680 0.2516 0.2420 0.2365 0.2027 0.1910 0.1905 0.1726
0.1717 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.07311280
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -402994.13806127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.89965554
PAW double counting = 61285.66043259 -59663.90392378
entropy T*S EENTRO = -0.00203375
eigenvalues EBANDS = -2384.89154413
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.55063261 eV
energy without entropy = -414.54859885 energy(sigma->0) = -414.54995469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12707
total energy-change (2. order) :-0.1029593E+00 (-0.1059808E-02)
number of electron 674.0000009 magnetization 0.6790755
augmentation part 200.1273069 magnetization 0.6294361
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.318581 electrons x Angstroem
Tr[quadrupol] -14408.788630
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002969 eV
added-field ion interaction -10.279738 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57949E-01 rms(broyden)= 0.57947E-01
rms(prec ) = 0.59708E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3432
23.3197 4.8490 2.7277 2.7277 1.9355 1.9355 1.5997 1.5997 1.4470 1.4470
0.9285 0.9285 0.8971 0.8971 0.7629 0.7629 0.6621 0.6621 0.6525 0.5660
0.5660 0.4921 0.4921 0.3706 0.3706 0.1184 0.3671 0.3437 0.0611 0.3180
0.2950 0.2950 0.2723 0.2581 0.2528 0.2426 0.2366 0.2027 0.1910 0.1905
0.1726 0.1717 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.36958509
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -402961.18368845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.69599272
PAW double counting = 61295.74283320 -59674.04835866
entropy T*S EENTRO = -0.00209405
eigenvalues EBANDS = -2429.97959117
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.65359191 eV
energy without entropy = -414.65149786 energy(sigma->0) = -414.65289389
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12096
total energy-change (2. order) :-0.5108660E-01 (-0.6556753E-03)
number of electron 674.0000009 magnetization 0.4331344
augmentation part 200.1304013 magnetization 0.3407600
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.263656 electrons x Angstroem
Tr[quadrupol] -14407.688469
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002034 eV
added-field ion interaction -6.147476 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49622E-01 rms(broyden)= 0.49621E-01
rms(prec ) = 0.51819E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3838
23.3402 7.1531 2.6991 2.6991 1.9350 1.9350 1.6825 1.6825 1.4665 1.4665
0.9452 0.9452 0.9051 0.9051 0.7640 0.7640 0.7769 0.6543 0.6543 0.5658
0.5658 0.6338 0.4943 0.3705 0.3705 0.4027 0.1184 0.3418 0.3418 0.0611
0.3102 0.2959 0.2959 0.2682 0.2514 0.2514 0.2431 0.2367 0.2027 0.1910
0.1905 0.1726 0.1717 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.50278312
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -402937.66871578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.57910984
PAW double counting = 61303.37078471 -59681.71087109
entropy T*S EENTRO = -0.00211782
eigenvalues EBANDS = -2457.52738090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.70467851 eV
energy without entropy = -414.70256069 energy(sigma->0) = -414.70397257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11594
total energy-change (2. order) :-0.6071989E-01 (-0.4207298E-03)
number of electron 674.0000009 magnetization -0.0504996
augmentation part 200.1302285 magnetization -0.1204575
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.266281 electrons x Angstroem
Tr[quadrupol] -14406.505904
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002074 eV
added-field ion interaction -17.331487 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49553E-01 rms(broyden)= 0.49552E-01
rms(prec ) = 0.58567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3906
23.8198 5.8869 2.7885 1.7871 1.7871 1.9326 1.9326 1.5113 1.5113 0.8989
0.8989 0.8385 0.8385 0.6526 0.6526 0.6964 0.6964 0.5606 0.5606 0.5125
0.2969 0.2969 0.0654 0.1201 0.3745 0.3745 0.1672 0.1741 0.1726 0.1901
0.1901 0.2028 0.3266 0.3047 0.3047 0.3023 0.2378 0.2592 0.2502 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.31873103
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -402927.47330428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.49080697
PAW double counting = 61304.55119503 -59682.88774339
entropy T*S EENTRO = -0.00222314
eigenvalues EBANDS = -2456.51459002
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.76539840 eV
energy without entropy = -414.76317526 energy(sigma->0) = -414.76465736
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12454
total energy-change (2. order) :-0.4021844E-02 (-0.7074225E-03)
number of electron 674.0000009 magnetization 0.1280896
augmentation part 200.1213462 magnetization 0.1578125
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.332059 electrons x Angstroem
Tr[quadrupol] -14406.849484
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003226 eV
added-field ion interaction -29.538757 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29050E-01 rms(broyden)= 0.29047E-01
rms(prec ) = 0.30381E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3793
23.5496 6.5012 2.8470 1.7780 1.7780 1.7507 1.7507 1.6648 1.6648 0.9002
0.9002 0.9657 0.9657 0.6523 0.6523 0.6879 0.6879 0.5567 0.5567 0.2919
0.2919 0.5096 0.0649 0.1212 0.3818 0.3818 0.3721 0.3270 0.3209 0.2993
0.2895 0.1672 0.1741 0.1726 0.2028 0.1899 0.1902 0.2379 0.2597 0.2490
0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.11030934
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -402946.62614486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.56688745
PAW double counting = 61297.52058265 -59675.75001518
entropy T*S EENTRO = -0.00166323
eigenvalues EBANDS = -2425.34110583
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.76942025 eV
energy without entropy = -414.76775702 energy(sigma->0) = -414.76886584
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10987
total energy-change (2. order) :-0.4994751E-01 (-0.1833479E-03)
number of electron 674.0000009 magnetization 0.2871291
augmentation part 200.1165020 magnetization 0.2806252
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.333543 electrons x Angstroem
Tr[quadrupol] -14406.511079
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003255 eV
added-field ion interaction -33.651461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18869E-01 rms(broyden)= 0.18869E-01
rms(prec ) = 0.19336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3940
23.4503 7.4550 2.8603 1.7842 1.7842 1.7969 1.7969 1.5279 1.5279 1.3519
1.1273 0.8989 0.8989 0.7092 0.7092 0.6500 0.6500 0.6192 0.6192 0.5535
0.5535 0.2944 0.2944 0.0675 0.4152 0.1149 0.3748 0.3510 0.3343 0.1672
0.1742 0.1726 0.2028 0.1899 0.1902 0.3037 0.2994 0.2821 0.2597 0.2379
0.2494 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.99757729
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -402945.80691686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.52915345
PAW double counting = 61301.22753455 -59679.46061146
entropy T*S EENTRO = -0.00158076
eigenvalues EBANDS = -2422.05625338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.81936776 eV
energy without entropy = -414.81778700 energy(sigma->0) = -414.81884084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11817
total energy-change (2. order) :-0.5019546E-01 (-0.2956614E-03)
number of electron 674.0000009 magnetization 0.2510023
augmentation part 200.1085963 magnetization 0.2054663
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.336014 electrons x Angstroem
Tr[quadrupol] -14406.380271
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003303 eV
added-field ion interaction -32.898217 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17348E-01 rms(broyden)= 0.17347E-01
rms(prec ) = 0.17897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4193
23.5064 8.6607 2.9047 1.7868 1.7868 2.1471 1.8146 1.8146 1.5350 1.5350
0.9005 0.9005 0.8713 0.8713 0.7154 0.7154 0.6470 0.6470 0.5521 0.5521
0.2940 0.2940 0.4945 0.4945 0.0682 0.1131 0.3899 0.3766 0.3340 0.3340
0.1672 0.1742 0.1726 0.1899 0.1902 0.2028 0.3066 0.2989 0.2787 0.2597
0.2379 0.2494 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.75077194
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -402945.61342615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.49792952
PAW double counting = 61304.69494616 -59682.92459062
entropy T*S EENTRO = -0.00165120
eigenvalues EBANDS = -2423.02527227
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.86956322 eV
energy without entropy = -414.86791201 energy(sigma->0) = -414.86901281
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11568
total energy-change (2. order) :-0.4737563E-01 (-0.1746158E-03)
number of electron 674.0000009 magnetization 0.1547828
augmentation part 200.1054758 magnetization 0.1066561
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.341165 electrons x Angstroem
Tr[quadrupol] -14406.408287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003405 eV
added-field ion interaction -30.348759 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13422E-01 rms(broyden)= 0.13421E-01
rms(prec ) = 0.13984E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4478
23.5227 10.1562 2.9798 2.3929 1.7843 1.7843 1.8070 1.8070 1.6186 1.6186
0.9028 0.9028 0.9542 0.9542 0.7085 0.7085 0.6470 0.6470 0.5994 0.5994
0.5393 0.5393 0.2938 0.2938 0.0673 0.1151 0.4184 0.3701 0.3701 0.1672
0.1741 0.1726 0.1899 0.1902 0.2028 0.3330 0.2994 0.2994 0.3073 0.2704
0.2379 0.2595 0.2457 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.30012801
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -402945.56256798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.45987837
PAW double counting = 61304.66009837 -59682.88462637
entropy T*S EENTRO = -0.00176855
eigenvalues EBANDS = -2425.63981011
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.91693885 eV
energy without entropy = -414.91517030 energy(sigma->0) = -414.91634933
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11116
total energy-change (2. order) :-0.4181346E-01 (-0.7726288E-04)
number of electron 674.0000009 magnetization 0.1075533
augmentation part 200.1060825 magnetization 0.0740960
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.348746 electrons x Angstroem
Tr[quadrupol] -14406.485056
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003558 eV
added-field ion interaction -28.942109 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10106E-01 rms(broyden)= 0.10106E-01
rms(prec ) = 0.10828E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2157
13.7165 9.8726 2.7997 2.1545 2.1545 1.3696 1.3696 1.6402 1.1231 0.8413
0.8413 0.8704 0.7556 0.7556 0.5826 0.5826 0.6446 0.6244 0.0497 0.3204
0.3204 0.5055 0.4656 0.1304 0.3710 0.3710 0.3468 0.1675 0.1742 0.1727
0.1891 0.2023 0.2271 0.3079 0.2983 0.2873 0.2466 0.2483 0.2608 0.2680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.70662526
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -402945.98519646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.42081022
PAW double counting = 61302.64141445 -59680.86343563
entropy T*S EENTRO = -0.00179140
eigenvalues EBANDS = -2426.62890817
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.95875231 eV
energy without entropy = -414.95696091 energy(sigma->0) = -414.95815518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10803
total energy-change (2. order) :-0.2783799E-01 (-0.4080157E-04)
number of electron 674.0000009 magnetization 0.0567265
augmentation part 200.1080917 magnetization 0.0317558
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.354903 electrons x Angstroem
Tr[quadrupol] -14406.600861
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003685 eV
added-field ion interaction -27.335248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70263E-02 rms(broyden)= 0.70261E-02
rms(prec ) = 0.76293E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2329
13.3954 10.7470 3.1293 2.2522 2.2522 1.3793 1.3793 1.7147 1.1674 0.8416
0.8416 0.9148 0.9148 0.7445 0.7445 0.5811 0.5811 0.5763 0.5763 0.5197
0.0493 0.3242 0.3242 0.1330 0.3784 0.3784 0.3624 0.1676 0.1742 0.1727
0.1892 0.2024 0.3173 0.3080 0.3000 0.2274 0.2792 0.2605 0.2466 0.2483
0.2518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.31335949
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -402946.67670738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.39585755
PAW double counting = 61300.63573289 -59678.85504026
entropy T*S EENTRO = -0.00175406
eigenvalues EBANDS = -2427.54976794
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.98659030 eV
energy without entropy = -414.98483624 energy(sigma->0) = -414.98600561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10917
total energy-change (2. order) :-0.2091944E-01 (-0.3959495E-04)
number of electron 674.0000009 magnetization 0.0494125
augmentation part 200.1097688 magnetization 0.0351965
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.362900 electrons x Angstroem
Tr[quadrupol] -14406.705058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003853 eV
added-field ion interaction -26.868400 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50931E-02 rms(broyden)= 0.50928E-02
rms(prec ) = 0.59500E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2363
12.7726 11.5962 3.4134 2.2883 2.2883 1.4101 1.4101 1.7660 1.1916 0.8393
0.8393 0.9535 0.9535 0.7309 0.7309 0.6404 0.6404 0.5941 0.5941 0.0496
0.3236 0.3236 0.5120 0.4714 0.1338 0.3968 0.3662 0.3662 0.1676 0.1742
0.1727 0.1893 0.2024 0.2276 0.3114 0.3078 0.2951 0.2766 0.2624 0.2457
0.2483 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.78003933
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -402947.90114563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.37802647
PAW double counting = 61298.87525722 -59677.09406485
entropy T*S EENTRO = -0.00175077
eigenvalues EBANDS = -2426.79560092
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.00750974 eV
energy without entropy = -415.00575897 energy(sigma->0) = -415.00692615
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9588
total energy-change (2. order) :-0.7093959E-02 (-0.1363536E-04)
number of electron 674.0000009 magnetization 0.0534099
augmentation part 200.1100195 magnetization 0.0402978
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.366916 electrons x Angstroem
Tr[quadrupol] -14406.742781
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003939 eV
added-field ion interaction -27.165739 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42256E-02 rms(broyden)= 0.42254E-02
rms(prec ) = 0.51272E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2437
12.3619 12.3619 3.7366 2.2882 2.2882 1.4192 1.4192 1.6698 1.3803 0.8333
0.8333 1.0210 1.0210 0.8819 0.7258 0.7258 0.5854 0.5854 0.5990 0.5990
0.0497 0.3230 0.3230 0.4927 0.4165 0.1336 0.3657 0.3657 0.3518 0.1675
0.1742 0.1727 0.1891 0.2024 0.3071 0.3071 0.2968 0.2269 0.2766 0.2609
0.2449 0.2484 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.48261517
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -402948.80342737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.37311997
PAW double counting = 61297.96607680 -59676.18167079
entropy T*S EENTRO = -0.00175511
eigenvalues EBANDS = -2425.60129179
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.01460370 eV
energy without entropy = -415.01284859 energy(sigma->0) = -415.01401866
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9704
total energy-change (2. order) :-0.5328466E-02 (-0.1301917E-04)
number of electron 674.0000009 magnetization 0.0276303
augmentation part 200.1096484 magnetization 0.0136075
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.370616 electrons x Angstroem
Tr[quadrupol] -14406.788558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004018 eV
added-field ion interaction -27.439707 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38284E-02 rms(broyden)= 0.38282E-02
rms(prec ) = 0.42456E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2684
12.7181 12.7181 4.0042 2.3080 2.3080 1.8130 1.8130 1.4205 1.4205 1.1130
0.8380 0.8380 0.9222 0.9222 0.7220 0.7220 0.7099 0.6164 0.6164 0.6411
0.0481 0.5420 0.3169 0.3169 0.5000 0.1288 0.3925 0.3698 0.3698 0.3321
0.1674 0.1734 0.1728 0.1889 0.2025 0.3073 0.3053 0.2263 0.2903 0.2745
0.2599 0.2439 0.2483 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.20856677
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -402949.92246842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.37179949
PAW double counting = 61297.40897468 -59675.62028045
entropy T*S EENTRO = -0.00176970
eigenvalues EBANDS = -2424.21648394
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.01993217 eV
energy without entropy = -415.01816247 energy(sigma->0) = -415.01934227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8859
total energy-change (2. order) :-0.2324972E-02 (-0.6866293E-05)
number of electron 674.0000009 magnetization 0.0229757
augmentation part 200.1095074 magnetization 0.0146194
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.374449 electrons x Angstroem
Tr[quadrupol] -14406.829887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004102 eV
added-field ion interaction -27.723485 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27951E-02 rms(broyden)= 0.27948E-02
rms(prec ) = 0.31851E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2442
11.4319 11.4319 3.5249 2.2543 2.2543 1.8543 1.8543 1.2988 1.2988 0.7731
0.7731 0.9885 0.9214 0.6870 0.6870 0.6239 0.6008 0.6008 0.0562 0.3011
0.3011 0.4680 0.1374 0.4030 0.4030 0.1672 0.1726 0.1748 0.1876 0.3613
0.3204 0.3204 0.3213 0.2922 0.2304 0.2753 0.2643 0.2595 0.2468 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.92470571
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -402950.83915379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.37197511
PAW double counting = 61296.91645655 -59675.12497463
entropy T*S EENTRO = -0.00175695
eigenvalues EBANDS = -2423.02123855
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.02225714 eV
energy without entropy = -415.02050019 energy(sigma->0) = -415.02167149
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7787
total energy-change (2. order) :-0.8650293E-03 (-0.3185270E-05)
number of electron 674.0000009 magnetization 0.0203270
augmentation part 200.1096663 magnetization 0.0130433
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.376845 electrons x Angstroem
Tr[quadrupol] -14406.734475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004155 eV
added-field ion interaction -30.149649 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22737E-02 rms(broyden)= 0.22734E-02
rms(prec ) = 0.27076E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2447
11.6154 11.6154 3.6639 2.3207 2.2064 2.2064 1.2981 1.2981 1.5752 1.0812
0.7793 0.7793 0.9524 0.7504 0.7504 0.6002 0.6002 0.5525 0.5525 0.2979
0.2979 0.0563 0.4547 0.1358 0.3980 0.3980 0.1672 0.1725 0.1750 0.1881
0.3421 0.3188 0.3188 0.3049 0.2303 0.2841 0.2751 0.2644 0.2605 0.2467
0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.49848937
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -402951.21231325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.37156064
PAW double counting = 61296.65833959 -59674.86553734
entropy T*S EENTRO = -0.00174886
eigenvalues EBANDS = -2420.22364173
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.02312217 eV
energy without entropy = -415.02137331 energy(sigma->0) = -415.02253921
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6564
total energy-change (2. order) :-0.3843857E-03 (-0.1081532E-05)
number of electron 674.0000009 magnetization 0.0103634
augmentation part 200.1099934 magnetization 0.0036975
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.377705 electrons x Angstroem
Tr[quadrupol] -14406.685003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004174 eV
added-field ion interaction -31.345347 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20963E-02 rms(broyden)= 0.20961E-02
rms(prec ) = 0.24256E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2454
11.7367 11.7367 3.7358 2.5437 2.2157 2.2157 1.2999 1.2999 1.4294 1.4294
0.7915 0.7915 0.9694 0.8143 0.6698 0.6320 0.6320 0.6281 0.6281 0.0562
0.3017 0.3017 0.4516 0.1364 0.3974 0.3974 0.1672 0.1726 0.1748 0.1883
0.3461 0.3254 0.3254 0.3121 0.2922 0.2339 0.2339 0.2756 0.2643 0.2603
0.2461 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.30277204
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -402951.30886498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.37059389
PAW double counting = 61296.55939867 -59674.76699905
entropy T*S EENTRO = -0.00174726
eigenvalues EBANDS = -2418.93038928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.02350655 eV
energy without entropy = -415.02175930 energy(sigma->0) = -415.02292413
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6725
total energy-change (2. order) :-0.4365041E-03 (-0.1139376E-05)
number of electron 674.0000009 magnetization 0.0140660
augmentation part 200.1102958 magnetization 0.0095742
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.379132 electrons x Angstroem
Tr[quadrupol] -14406.524394
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004205 eV
added-field ion interaction -34.857341 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18234E-02 rms(broyden)= 0.18231E-02
rms(prec ) = 0.21756E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2489
11.8365 11.8365 3.7823 2.5855 2.2153 2.2153 1.6472 1.6472 1.3068 1.3068
0.7868 0.7868 0.9706 0.9045 0.7075 0.7075 0.6510 0.6190 0.6190 0.0569
0.3051 0.3051 0.4581 0.4581 0.4060 0.4060 0.1360 0.3443 0.1672 0.1727
0.1747 0.1880 0.3234 0.3181 0.3094 0.2921 0.2287 0.2287 0.2760 0.2642
0.2592 0.2460 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.79074653
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -402951.46371573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.36946474
PAW double counting = 61296.50513788 -59674.71343937
entropy T*S EENTRO = -0.00174996
eigenvalues EBANDS = -2415.26211656
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.02394306 eV
energy without entropy = -415.02219310 energy(sigma->0) = -415.02335974
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5662
total energy-change (2. order) :-0.4563286E-03 (-0.6333407E-06)
number of electron 674.0000009 magnetization 0.0042818
augmentation part 200.1102120 magnetization -0.0006056
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.380096 electrons x Angstroem
Tr[quadrupol] -14406.482110
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004227 eV
added-field ion interaction -36.080109 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17717E-02 rms(broyden)= 0.17715E-02
rms(prec ) = 0.20030E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2513
11.9136 11.9136 3.9333 2.8811 2.1592 2.1592 2.1342 1.2959 1.2959 1.4014
0.9911 0.9911 0.7859 0.7859 0.7327 0.7327 0.6573 0.6573 0.6148 0.6148
0.0578 0.2991 0.2991 0.4571 0.1221 0.4048 0.4048 0.1671 0.1726 0.1744
0.1883 0.3472 0.3365 0.3230 0.3163 0.2225 0.3004 0.2293 0.2921 0.2763
0.2634 0.2576 0.2463 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.56795739
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -402951.76770146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.36948097
PAW double counting = 61296.76684160 -59674.97661663
entropy T*S EENTRO = -0.00174696
eigenvalues EBANDS = -2413.73434370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.02439939 eV
energy without entropy = -415.02265242 energy(sigma->0) = -415.02381706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6577
total energy-change (2. order) :-0.2700141E-03 (-0.6567849E-06)
number of electron 674.0000009 magnetization 0.0010111
augmentation part 200.1104373 magnetization -0.0015202
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.379440 electrons x Angstroem
Tr[quadrupol] -14407.299224
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004212 eV
added-field ion interaction -20.168236 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19853E-02 rms(broyden)= 0.19850E-02
rms(prec ) = 0.24927E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1099
10.3045 5.9324 4.0226 3.0143 2.0315 2.0315 1.6350 1.2576 1.2576 1.0504
1.0504 0.7088 0.7088 0.7594 0.7444 0.7444 0.6595 0.5803 0.0593 0.0593
0.4453 0.3586 0.3586 0.3870 0.3870 0.3419 0.3419 0.3378 0.1671 0.1737
0.1843 0.2021 0.2134 0.3102 0.2848 0.2848 0.2751 0.2379 0.2455 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.47984454
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -402951.95168731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.36933541
PAW double counting = 61296.75341418 -59674.96368127
entropy T*S EENTRO = -0.00174277
eigenvalues EBANDS = -2429.46188160
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.02466940 eV
energy without entropy = -415.02292663 energy(sigma->0) = -415.02408848
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4594
total energy-change (2. order) :-0.5701440E-05 (-0.2180996E-06)
number of electron 674.0000009 magnetization 0.0010111
augmentation part 200.1104373 magnetization -0.0015202
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.379508 electrons x Angstroem
Tr[quadrupol] -14407.698984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004214 eV
added-field ion interaction -12.245682 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.40239724
Ewald energy TEWEN = 352955.80109610
-Hartree energ DENC = -402951.85414460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.36883355
PAW double counting = 61296.72630888 -59674.93657140
entropy T*S EENTRO = -0.00174388
eigenvalues EBANDS = -2437.48148430
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.02467510 eV
energy without entropy = -415.02293122 energy(sigma->0) = -415.02409381
--------------------------------------------------------------------------------------------------------
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 -73.7175 2 -73.7068 3 -73.7130 4 -73.7165 5 -73.7204
6 -73.7190 7 -73.7178 8 -73.7223 9 -73.7216 10 -73.7071
11 -73.7153 12 -73.7038 13 -73.7178 14 -73.7086 15 -73.7229
16 -73.7146 17 -74.2276 18 -74.2414 19 -74.2286 20 -74.2302
21 -74.2229 22 -74.2412 23 -74.2283 24 -74.2517 25 -74.2355
26 -74.2291 27 -74.2298 28 -74.2267 29 -74.2397 30 -74.2331
31 -74.2315 32 -74.2442 33 -74.2621 34 -74.2269 35 -74.2583
36 -74.2351 37 -74.2206 38 -74.2177 39 -74.2275 40 -74.2271
41 -74.2372 42 -74.2331 43 -74.2354 44 -74.2342 45 -74.2199
46 -74.2330 47 -74.2502 48 -74.2207 49 -73.7630 50 -73.6867
51 -73.7460 52 -73.7083 53 -73.7491 54 -73.6978 55 -73.7323
56 -73.7205 57 -73.7099 58 -73.7178 59 -73.7121 60 -73.7252
61 -73.7328 62 -73.7647 63 -73.7081 64 -73.7175 65 -38.3395
66 -38.3084 67 -39.2638 68 -39.7505 69 -75.7870 70 -75.9821
71 -77.4971 72 -77.1009 73 -95.3030
E-fermi : -0.0652 XC(G=0): -5.1376 alpha+bet : -5.4020
Fermi energy: -0.0651680466
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4982 1.00000
2 -21.3324 1.00000
3 -20.4271 1.00000
4 -19.1716 1.00000
5 -11.3884 1.00000
6 -9.6655 1.00000
7 -8.4480 1.00000
8 -8.4073 1.00000
9 -8.2828 1.00000
10 -7.8284 1.00000
11 -7.8275 1.00000
12 -7.8258 1.00000
13 -7.8217 1.00000
14 -7.8205 1.00000
15 -7.8174 1.00000
16 -7.4928 1.00000
17 -7.1908 1.00000
18 -7.1472 1.00000
19 -7.1331 1.00000
20 -6.8960 1.00000
21 -6.8947 1.00000
22 -6.8922 1.00000
23 -6.7535 1.00000
24 -6.7526 1.00000
25 -6.7513 1.00000
26 -6.7457 1.00000
27 -6.7392 1.00000
28 -6.7344 1.00000
29 -6.7329 1.00000
30 -6.7297 1.00000
31 -6.7290 1.00000
32 -6.2951 1.00000
33 -6.2911 1.00000
34 -6.2892 1.00000
35 -6.1088 1.00000
36 -5.9996 1.00000
37 -5.9951 1.00000
38 -5.9916 1.00000
39 -5.9905 1.00000
40 -5.9854 1.00000
41 -5.9828 1.00000
42 -5.9806 1.00000
43 -5.9786 1.00000
44 -5.9772 1.00000
45 -5.9742 1.00000
46 -5.9735 1.00000
47 -5.9723 1.00000
48 -5.9671 1.00000
49 -5.9660 1.00000
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spin component 2
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335 -0.2272 1.00002
336 -0.2252 1.00003
337 -0.2183 1.00007
338 -0.2129 1.00012
339 -0.2022 1.00037
340 -0.1941 1.00081
341 -0.1905 1.00113
342 -0.1707 1.00550
343 -0.1238 1.03500
344 0.0457 -0.00373
345 0.0507 -0.00251
346 0.0542 -0.00189
347 0.0572 -0.00146
348 0.0621 -0.00094
349 0.0693 -0.00048
350 0.0990 -0.00002
351 0.1028 -0.00001
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373 1.6634 0.00000
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378 2.6356 0.00000
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380 2.7479 0.00000
381 2.8146 0.00000
382 2.8557 0.00000
383 2.8928 0.00000
384 3.0340 0.00000
385 3.2363 0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-6.635 0.000 -0.000 -0.012 -0.000 -6.733 0.000 -0.000
0.000 -6.516 -0.001 0.000 -0.011 0.000 -6.618 -0.001
-0.000 -0.001 -6.509 0.001 0.000 -0.000 -0.001 -6.611
-0.012 0.000 0.001 -6.518 0.000 -0.012 0.000 0.001
-0.000 -0.011 0.000 0.000 -6.635 -0.000 -0.011 0.000
-6.733 0.000 -0.000 -0.012 -0.000 -6.816 0.000 -0.000
0.000 -6.618 -0.001 0.000 -0.011 0.000 -6.704 -0.001
-0.000 -0.001 -6.611 0.001 0.000 -0.000 -0.001 -6.697
-0.012 0.000 0.001 -6.619 0.000 -0.012 0.000 0.001
-0.000 -0.011 0.000 0.000 -6.733 -0.000 -0.010 0.000
-0.000 0.000 -0.036 -0.000 0.000 -0.000 0.000 -0.036
-0.000 0.001 -0.054 -0.000 0.000 -0.000 0.001 -0.053
-0.000 -0.002 0.000 -0.000 0.001 -0.000 -0.001 0.000
-0.000 -0.000 -0.006 -0.000 0.000 -0.000 -0.000 -0.006
0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.000 0.000
-0.000 -0.000 0.000 -0.000 0.001 -0.000 0.000 0.000
-0.000 -0.000 -0.006 -0.000 0.000 -0.000 -0.000 -0.005
0.001 -0.000 0.000 -0.000 -0.000 0.001 -0.000 0.000
pseudopotential strength for first ion, spin component: 2
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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) -37.70663
E6 (eV) : -19.9382
E8 (eV) : -17.7685
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 388595.37230387775.30096************ -538.44077 -161.63177 21.98468
Hartree398888.30975398253.44787************ -334.70262 -132.99560 67.16212
E(xc) -2989.35953 -2990.05856 -3008.46890 -0.90421 -0.20726 -0.19754
Local ************************805413.83779 853.19468 301.48495 -96.32799
n-local 308.58848 309.64762 244.64646 0.13974 0.81364 -1.00279
augment 3335.19433 3335.14293 3451.51136 0.85080 -0.75458 0.21361
Kinetic 9843.11296 9840.89893 10185.36233 22.48859 -9.39943 10.07240
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.64655 -39.54235 -26.67173 -0.01634 0.01855 -0.02146
-------------------------------------------------------------------------------------
Total -71.73211 -72.09128 4.40630 2.60987 -2.67150 1.88303
in kB -37.16132 -37.34739 2.28271 1.35206 -1.38399 0.97552
external pressure = -24.08 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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-.639E+01 -.462E+02 -.262E+04 0.643E+01 0.464E+02 0.262E+04 -.351E-01 -.129E+00 0.869E+00 -.259E-02 0.384E-02 -.209E-01
-.319E+02 -.290E+02 -.262E+04 0.319E+02 0.290E+02 0.262E+04 -.382E-01 -.456E-01 0.911E+00 0.313E-02 -.392E-03 -.227E-01
-.369E+02 0.597E+02 -.266E+03 0.368E+02 -.589E+02 0.266E+03 -.195E+01 0.327E+01 0.292E+00 0.491E-03 -.475E-04 -.939E-02
-.407E+02 -.539E+02 -.270E+03 0.417E+02 0.553E+02 0.269E+03 -.221E+01 -.301E+01 0.292E+01 0.455E-03 0.125E-02 -.604E-02
-.377E+02 0.299E+02 -.306E+03 0.448E+02 -.326E+02 0.308E+03 -.714E+01 0.307E+01 -.170E+01 -.238E-02 0.695E-03 -.672E-02
0.178E+02 -.943E+02 -.319E+03 -.178E+02 0.102E+03 0.321E+03 0.570E-01 -.793E+01 -.146E+01 -.149E-02 0.108E-02 -.441E-02
-.227E+02 -.735E+02 -.169E+04 0.225E+01 0.766E+02 0.171E+04 0.228E+02 -.415E+01 -.232E+02 -.278E-03 0.107E-01 -.516E-01
0.171E+03 0.382E+01 -.182E+04 -.206E+03 -.282E+02 0.180E+04 0.341E+02 0.243E+02 0.117E+02 -.110E-01 0.325E-02 -.301E-01
-.281E+03 0.156E+03 -.159E+04 0.318E+03 -.170E+03 0.157E+04 -.371E+02 0.139E+02 0.207E+02 0.298E-01 -.124E-01 -.348E-01
0.201E+03 -.131E+03 -.161E+04 -.234E+03 0.153E+03 0.161E+04 0.353E+02 -.245E+02 0.382E+01 -.294E-01 0.219E-01 -.173E-01
-.139E+02 0.874E+02 -.170E+04 0.144E+02 -.921E+02 0.172E+04 -.216E+01 0.554E+01 -.122E+02 0.218E-02 -.256E-02 -.422E-02
-----------------------------------------------------------------------------------------------
-.419E+02 -.111E+02 -.145E+01 -.171E-12 -.270E-12 0.293E-10 0.419E+02 0.111E+02 0.126E+01 -.114E-01 0.237E-01 0.187E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00279 6.36695 0.01942 0.004118 -0.001921 -0.007279
9.61914 8.76697 0.01409 0.004209 -0.004560 0.003736
8.23366 6.36743 0.01912 -0.002186 -0.004967 -0.026252
6.84535 8.76789 0.02361 -0.001172 -0.003083 -0.013126
12.38797 3.96505 0.02108 0.006229 -0.003556 -0.011827
11.00513 1.56281 0.02949 -0.001397 -0.001394 -0.005438
9.61920 3.96486 0.02204 -0.001047 -0.004393 -0.018474
2.69074 1.56577 0.02251 0.000081 0.007020 0.004640
15.16014 8.76687 0.02729 0.003393 -0.002239 -0.005141
13.77222 6.36774 0.01577 0.002509 -0.000638 -0.006056
12.38803 8.76584 0.02066 0.002267 -0.003576 0.002968
5.45906 6.36731 0.01435 0.001151 -0.005305 -0.014079
8.23163 1.56184 0.02562 0.000696 0.000431 -0.004276
6.84767 3.96344 0.01849 -0.001934 -0.000855 -0.011540
5.46053 1.56368 0.02725 0.001401 -0.000424 -0.001195
4.07391 3.96374 0.01932 0.002677 -0.001205 -0.016927
12.38901 7.16218 2.31747 0.002604 -0.002924 0.001441
11.00642 4.75893 2.31618 0.001061 0.001354 -0.019538
9.62071 7.16506 2.31295 -0.001294 0.002191 -0.006900
13.77506 4.76110 2.30848 0.013179 0.003542 0.007386
11.00549 9.56140 2.32204 -0.001069 -0.001539 0.004450
4.08196 2.36407 2.32641 0.005495 0.009247 -0.007711
8.23717 9.56801 2.31278 -0.002107 0.001181 -0.006393
12.39687 2.35964 2.32233 0.001881 0.011208 0.004360
8.23462 4.75991 2.30858 -0.004943 0.009341 -0.019013
6.84485 7.16290 2.30763 0.005639 0.002381 0.000205
5.46114 4.75904 2.30549 -0.004550 0.011149 0.003272
15.16030 7.16063 2.31262 0.005183 -0.003160 -0.000912
9.62063 2.35665 2.31908 -0.001879 0.006186 -0.002733
13.77378 9.56174 2.32508 0.006923 0.000817 -0.005075
6.84715 2.36058 2.32236 -0.000116 0.001188 -0.009945
16.54848 9.55935 2.32965 0.003908 -0.002834 -0.003308
5.46637 3.15767 4.58306 -0.023721 -0.004116 -0.056891
4.07025 5.55532 4.55293 0.015852 0.007821 -0.002750
2.68908 3.15525 4.57949 0.029759 0.011697 0.016410
12.38670 5.55251 4.57062 0.001184 0.008178 -0.015912
6.84597 0.75705 4.58750 0.006083 0.007428 -0.014439
11.00383 7.95903 4.58165 0.004062 0.010209 -0.021877
4.07588 0.76166 4.58442 0.000187 -0.000650 -0.013351
13.77623 7.96483 4.57518 -0.001371 -0.005638 -0.008172
9.62653 5.55598 4.56193 0.002370 0.002994 -0.037054
8.24381 3.15145 4.56505 -0.026117 0.022409 0.000308
6.85066 5.56151 4.54677 0.002527 -0.017997 -0.006727
11.01271 3.14458 4.57458 -0.011850 0.024325 -0.016503
8.23205 7.97868 4.55680 0.007535 0.002913 -0.023217
1.30451 0.75970 4.58724 0.004580 -0.002934 -0.023495
5.46125 7.96089 4.57896 0.000713 -0.003357 -0.023984
9.62147 0.75511 4.58878 -0.006184 0.006702 -0.018462
6.84589 3.94568 6.83090 0.028972 0.070929 0.100889
5.45508 1.54392 6.88958 0.020426 0.026213 -0.008114
4.04967 3.95271 6.85535 0.066845 0.041450 0.034795
8.23375 1.54800 6.88270 0.004229 0.041587 0.019089
5.46058 6.36542 6.82892 0.007590 -0.000972 -0.037299
15.15692 8.75818 6.89022 0.009838 -0.000677 -0.010968
13.75900 6.36437 6.84348 0.004751 0.009330 0.008487
12.38767 8.75730 6.88786 0.001169 0.009844 -0.010875
2.68293 1.55011 6.89004 0.006358 0.000771 -0.014176
12.38380 3.95318 6.88053 -0.000049 0.009474 -0.022442
11.00329 1.55061 6.89377 -0.001813 0.010885 -0.027199
9.64004 3.95183 6.85184 -0.073313 0.002601 0.020386
9.62072 8.76404 6.88282 -0.004883 -0.003103 -0.029560
8.25537 6.38742 6.80967 -0.047294 -0.123842 0.174131
6.84944 8.76369 6.88426 0.001204 -0.009335 -0.032052
11.00681 6.35934 6.88129 0.005449 0.003042 -0.042386
8.27320 3.75024 9.34819 -2.018316 3.956705 -0.139208
8.14541 5.42841 8.73787 -1.187670 -1.518938 1.446741
5.56287 4.81663 9.51975 -0.046773 0.438904 -0.029964
4.68952 6.13616 9.48555 0.095701 -0.304769 0.039689
7.64629 4.75610 9.44781 2.289871 -0.997993 -4.580867
4.66666 5.17233 9.30312 -0.092794 -0.068466 -0.002152
8.76096 3.60118 10.91747 0.022914 -0.807757 1.359833
6.38305 4.90813 11.49528 2.548741 -1.698276 0.198687
7.61200 4.04276 11.72525 -1.697675 0.823749 2.041331
-----------------------------------------------------------------------------------
total drift: -0.000003 -0.000251 -0.006809
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -452.7313007863 eV
energy without entropy= -452.7295569105 energy(sigma->0) = -452.73071949
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.792
5 0.375 0.214 7.202 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.202 7.792
8 0.376 0.214 7.202 7.792
9 0.375 0.214 7.202 7.791
10 0.375 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.374 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.203 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.274 7.197 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.272 7.198 7.835
22 0.366 0.274 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.366 0.274 7.195 7.835
25 0.366 0.274 7.197 7.837
26 0.365 0.273 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.836
29 0.366 0.274 7.197 7.836
30 0.365 0.273 7.197 7.835
31 0.365 0.273 7.198 7.836
32 0.366 0.273 7.196 7.834
33 0.366 0.275 7.192 7.833
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.193 7.835
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.198 7.835
38 0.364 0.271 7.198 7.834
39 0.365 0.273 7.198 7.836
40 0.365 0.273 7.198 7.836
41 0.367 0.274 7.198 7.839
42 0.366 0.274 7.197 7.838
43 0.367 0.275 7.198 7.840
44 0.366 0.274 7.198 7.839
45 0.366 0.273 7.202 7.841
46 0.366 0.274 7.197 7.837
47 0.366 0.274 7.194 7.834
48 0.365 0.273 7.199 7.837
49 0.365 0.215 7.212 7.793
50 0.374 0.213 7.207 7.794
51 0.364 0.212 7.207 7.784
52 0.375 0.215 7.204 7.795
53 0.368 0.215 7.213 7.796
54 0.375 0.214 7.205 7.793
55 0.376 0.216 7.208 7.800
56 0.376 0.215 7.202 7.793
57 0.375 0.215 7.203 7.793
58 0.376 0.215 7.203 7.794
59 0.375 0.215 7.202 7.792
60 0.376 0.217 7.211 7.804
61 0.376 0.217 7.201 7.794
62 0.383 0.227 7.216 7.827
63 0.375 0.214 7.204 7.793
64 0.375 0.215 7.203 7.794
65 0.926 0.433 0.224 1.582
66 1.050 0.534 0.256 1.839
67 1.148 0.641 0.344 2.133
68 1.170 0.619 0.345 2.134
69 0.153 0.620 0.000 0.773
70 0.147 0.638 0.000 0.786
71 0.157 0.622 0.000 0.778
72 0.158 0.612 0.000 0.770
73 0.532 0.671 0.099 1.302
--------------------------------------------------
tot 29.13 21.01 462.12 512.26
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): 6132.894
User time (sec): 4787.868
System time (sec): 1345.026
Elapsed time (sec): 6137.870
Maximum memory used (kb): 215144.
Average memory used (kb): N/A
Minor page faults: 208422
Major page faults: 7
Voluntary context switches: 3520