./neb0_image03_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 2024.09.23 19:33:45
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 2 2.77 3 2.77 10 2.77 11 2.77 5 2.77 7 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 1 2.77 15 2.77 3 2.77 8 2.77 4 2.78 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 4 2.77 12 2.77 14 2.77 26 2.79 25 2.79
19 2.80
4 0.161 0.913 0.001- 6 2.77 12 2.77 9 2.77 3 2.77 8 2.77 2 2.78 26 2.79 23 2.79
32 2.81
5 0.911 0.413 0.001- 7 2.77 1 2.77 10 2.77 16 2.77 8 2.77 6 2.77 20 2.79 18 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 13 2.77 7 2.77 5 2.77 29 2.79 24 2.79
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.78 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 6 2.77 5 2.77 4 2.77 2 2.77 23 2.79 22 2.79
24 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 10 2.77 4 2.77 12 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 28 2.80
17 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.000- 4 2.77 9 2.77 10 2.77 16 2.77 3 2.77 14 2.78 27 2.79 26 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.79 29 2.80
30 2.80
14 0.411 0.413 0.001- 13 2.77 7 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.78 25 2.79
31 2.80
15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 14 2.77 8 2.77 16 2.77 22 2.79 31 2.79
21 2.80
16 0.161 0.413 0.000- 8 2.77 5 2.77 15 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.80
22 2.81
17 0.744 0.746 0.080- 19 2.77 30 2.77 21 2.77 40 2.77 36 2.77 28 2.77 20 2.77 38 2.77
18 2.77 1 2.80 11 2.80 10 2.80
18 0.745 0.495 0.080- 41 2.75 36 2.76 20 2.77 24 2.77 17 2.77 25 2.77 29 2.78 44 2.78
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 41 2.75 45 2.76 21 2.77 17 2.77 23 2.77 38 2.78 18 2.78 25 2.78
26 2.78 1 2.79 3 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.75 18 2.77 27 2.77 17 2.77 28 2.77 24 2.77 36 2.77 22 2.77
35 2.78 5 2.79 16 2.80 10 2.80
21 0.495 0.996 0.080- 19 2.77 37 2.77 17 2.77 30 2.77 31 2.77 23 2.77 38 2.77 39 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.75 23 2.77 35 2.77 27 2.77 31 2.77 24 2.77 21 2.77 20 2.77
39 2.78 15 2.79 8 2.79 16 2.81
23 0.244 0.996 0.080- 45 2.74 24 2.76 22 2.77 21 2.77 19 2.77 32 2.77 39 2.78 26 2.78
46 2.78 8 2.79 4 2.79 2 2.80
24 0.995 0.245 0.080- 35 2.75 44 2.75 23 2.76 22 2.77 29 2.77 18 2.77 20 2.77 32 2.77
46 2.78 6 2.79 8 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.74 41 2.76 42 2.76 18 2.77 31 2.77 29 2.78 26 2.78 27 2.78
19 2.78 7 2.78 14 2.79 3 2.79
26 0.244 0.746 0.079- 43 2.74 45 2.76 32 2.76 28 2.77 27 2.78 25 2.78 23 2.78 19 2.78
47 2.78 4 2.79 3 2.79 12 2.80
27 0.244 0.495 0.079- 43 2.75 34 2.76 22 2.77 20 2.77 28 2.77 31 2.78 26 2.78 33 2.78
25 2.78 14 2.78 16 2.79 12 2.79
28 0.994 0.746 0.080- 34 2.75 32 2.77 30 2.77 17 2.77 26 2.77 20 2.77 27 2.77 40 2.77
47 2.78 9 2.79 10 2.80 12 2.80
29 0.745 0.245 0.080- 42 2.74 44 2.76 32 2.77 30 2.77 24 2.77 31 2.77 18 2.78 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.995 0.080- 40 2.76 37 2.77 17 2.77 21 2.77 31 2.77 28 2.77 29 2.77 32 2.77
48 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.245 0.080- 42 2.75 33 2.75 21 2.77 30 2.77 22 2.77 29 2.77 25 2.77 27 2.78
37 2.78 13 2.79 15 2.79 14 2.80
32 0.995 0.995 0.080- 47 2.76 48 2.76 26 2.76 46 2.76 28 2.77 29 2.77 30 2.77 24 2.77
23 2.77 9 2.80 4 2.81 6 2.81
33 0.328 0.328 0.157- 22 2.75 31 2.75 49 2.76 39 2.76 37 2.77 35 2.78 27 2.78 34 2.78
51 2.78 43 2.78 42 2.79 50 2.83
34 0.077 0.578 0.156- 20 2.75 28 2.75 27 2.76 36 2.77 35 2.77 40 2.78 33 2.78 47 2.78
43 2.78 53 2.79 51 2.79 55 2.81
35 0.077 0.328 0.157- 24 2.75 44 2.75 51 2.75 46 2.76 22 2.77 39 2.77 36 2.77 34 2.77
33 2.78 20 2.78 58 2.81 57 2.82
36 0.828 0.578 0.157- 41 2.76 18 2.76 34 2.77 17 2.77 35 2.77 55 2.77 44 2.77 20 2.77
38 2.77 40 2.78 58 2.81 64 2.81
37 0.578 0.078 0.158- 40 2.76 38 2.77 21 2.77 30 2.77 33 2.77 39 2.77 42 2.77 48 2.78
31 2.78 52 2.79 50 2.80 56 2.81
38 0.578 0.829 0.158- 41 2.77 37 2.77 40 2.77 21 2.77 45 2.77 17 2.77 36 2.77 19 2.78
39 2.78 64 2.80 61 2.80 56 2.81
39 0.328 0.079 0.158- 45 2.75 33 2.76 35 2.77 37 2.77 46 2.77 21 2.77 38 2.78 23 2.78
22 2.78 50 2.80 61 2.80 57 2.81
40 0.827 0.829 0.158- 30 2.76 48 2.76 37 2.76 17 2.77 38 2.77 47 2.77 28 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 62 2.74 18 2.75 19 2.75 36 2.76 25 2.76 38 2.77 43 2.78 42 2.78
60 2.79 44 2.79 45 2.80 64 2.83
42 0.579 0.328 0.157- 29 2.74 31 2.75 25 2.76 49 2.77 48 2.77 44 2.77 37 2.77 41 2.78
60 2.79 33 2.79 43 2.79 52 2.82
43 0.328 0.579 0.156- 26 2.74 25 2.74 27 2.75 47 2.77 62 2.77 34 2.78 41 2.78 33 2.78
49 2.79 42 2.79 53 2.79 45 2.79
44 0.830 0.327 0.157- 24 2.75 35 2.75 46 2.75 29 2.76 60 2.76 48 2.77 36 2.77 42 2.77
18 2.78 41 2.79 58 2.80 59 2.82
45 0.326 0.832 0.157- 62 2.73 23 2.74 46 2.75 39 2.75 19 2.76 26 2.76 38 2.77 47 2.77
43 2.79 41 2.80 61 2.82 63 2.82
46 0.078 0.079 0.158- 45 2.75 44 2.75 35 2.76 32 2.76 48 2.77 39 2.77 47 2.77 24 2.78
23 2.78 57 2.79 63 2.80 59 2.81
47 0.078 0.829 0.158- 53 2.75 32 2.76 48 2.76 43 2.77 46 2.77 45 2.77 40 2.77 28 2.78
26 2.78 34 2.78 63 2.81 54 2.81
48 0.829 0.078 0.158- 32 2.76 40 2.76 47 2.76 42 2.77 44 2.77 46 2.77 30 2.77 37 2.78
29 2.78 52 2.79 59 2.80 54 2.80
49 0.412 0.410 0.234- 33 2.76 42 2.77 50 2.77 52 2.77 53 2.78 43 2.79 51 2.79 60 2.79
62 2.83
50 0.411 0.161 0.237- 61 2.75 56 2.76 49 2.77 52 2.78 57 2.78 51 2.78 39 2.80 37 2.80
33 2.83
51 0.160 0.410 0.235- 58 2.75 35 2.75 57 2.76 50 2.78 33 2.78 55 2.79 49 2.79 53 2.79
34 2.79
52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.78 48 2.79 37 2.79
42 2.82
53 0.161 0.662 0.235- 47 2.75 54 2.77 63 2.78 49 2.78 34 2.79 55 2.79 43 2.79 51 2.79
62 2.80
54 0.911 0.911 0.237- 52 2.76 56 2.77 53 2.77 59 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 36 2.77 54 2.77 40 2.77 53 2.79 51 2.79
34 2.81
56 0.661 0.912 0.237- 55 2.76 64 2.76 50 2.76 61 2.77 52 2.77 54 2.77 38 2.81 37 2.81
40 2.81
57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.76 59 2.77 58 2.77 50 2.78 46 2.79 39 2.81
35 2.82
58 0.911 0.411 0.237- 60 2.75 51 2.75 55 2.77 57 2.77 59 2.77 64 2.78 44 2.80 35 2.81
36 2.81
59 0.911 0.161 0.237- 63 2.76 60 2.76 57 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81
44 2.82
60 0.663 0.411 0.235- 66 2.71 58 2.75 44 2.76 59 2.76 64 2.77 52 2.78 42 2.79 41 2.79
49 2.79 62 2.81
61 0.411 0.913 0.237- 62 2.74 50 2.75 57 2.76 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80
45 2.82
62 0.411 0.666 0.233- 66 2.12 45 2.73 61 2.74 41 2.74 63 2.75 64 2.76 43 2.77 53 2.80
60 2.81 49 2.83
63 0.161 0.912 0.237- 62 2.75 57 2.76 59 2.76 61 2.77 54 2.78 53 2.78 46 2.80 47 2.81
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.76 60 2.77 58 2.78 61 2.78 38 2.80 36 2.81
41 2.83
65 0.534 0.428 0.324- 69 0.99 66 1.55
66 0.468 0.569 0.299- 69 1.02 65 1.55 62 2.12 60 2.71
67 0.247 0.506 0.330- 70 0.98 68 1.55
68 0.106 0.645 0.329- 70 0.97 67 1.55
69 0.444 0.515 0.321- 65 0.99 66 1.02
70 0.151 0.549 0.319- 68 0.97 67 0.98
71 0.597 0.334 0.379-
72 0.345 0.455 0.403-
73 0.475 0.456 0.398-
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)
0.660623530 0.662956960 0.000704750
0.411069230 0.912786270 0.000646500
0.410871870 0.662981550 0.000718340
0.160555760 0.912900040 0.000973000
0.910509040 0.412947630 0.000772980
0.910928990 0.162590660 0.001217720
0.660884410 0.412804860 0.000869740
0.160808460 0.162955130 0.000867740
0.910626270 0.912907730 0.001098100
0.910364000 0.663125890 0.000554840
0.660635160 0.912864590 0.000784850
0.160641710 0.662979390 0.000493030
0.660833760 0.162584090 0.001003880
0.411057850 0.412607840 0.000686570
0.410983800 0.162644530 0.000876000
0.160753760 0.412714540 0.000470810
0.744253930 0.745835660 0.079853730
0.744787710 0.495462480 0.079776240
0.494511950 0.746079560 0.079649460
0.994079130 0.495748070 0.079358060
0.494590070 0.995547200 0.080047770
0.244538810 0.245650730 0.079729480
0.244320180 0.996324520 0.079621400
0.994731890 0.245412460 0.079986280
0.494572650 0.495552170 0.079375560
0.244023200 0.745933620 0.079467130
0.244119620 0.495486850 0.079054760
0.994136750 0.745732850 0.079663840
0.744917360 0.245056470 0.079935860
0.744313140 0.995481660 0.080157120
0.494589900 0.245262050 0.079809380
0.994598660 0.995209770 0.080450710
0.327910600 0.327690560 0.156907740
0.077287180 0.578281820 0.156380530
0.077436450 0.328038980 0.157307000
0.827694280 0.578105870 0.157382430
0.577839490 0.078204060 0.157924220
0.577879480 0.828680260 0.157851140
0.327581730 0.079030800 0.157833440
0.827470790 0.829276220 0.157623490
0.578619780 0.578916310 0.156713190
0.579248760 0.327663270 0.156693800
0.327800150 0.578898080 0.156080390
0.829763570 0.326956570 0.157444060
0.326494520 0.831559260 0.156722910
0.077901070 0.078610280 0.158043810
0.077887520 0.828696090 0.157780830
0.828546390 0.078006690 0.158127820
0.411679890 0.410470570 0.234134200
0.411446060 0.160863450 0.237086050
0.160049010 0.410267810 0.234908780
0.661764750 0.160937780 0.236597740
0.160858470 0.661820380 0.234758310
0.910961230 0.911404100 0.237388000
0.909407910 0.662194360 0.235492390
0.661023200 0.911694110 0.237270240
0.160973670 0.161012470 0.237144110
0.911158000 0.411375640 0.236897220
0.911442090 0.161103850 0.237466590
0.663129000 0.411232920 0.235005510
0.410998030 0.912846440 0.237005680
0.411091190 0.665944130 0.233188720
0.161156650 0.912414830 0.237112830
0.661353250 0.662237400 0.237006770
0.534420040 0.428322090 0.324494750
0.468468850 0.569154410 0.298525560
0.246575860 0.505941400 0.329994040
0.105999610 0.644993460 0.329115200
0.443935550 0.515288370 0.321491940
0.151077800 0.548815400 0.318536670
0.596682860 0.333707010 0.378509770
0.345278190 0.454545420 0.403107990
0.474638740 0.455988700 0.398049850
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)
0.66062353 0.66295696 0.00070475
0.41106923 0.91278627 0.00064650
0.41087187 0.66298155 0.00071834
0.16055576 0.91290004 0.00097300
0.91050904 0.41294763 0.00077298
0.91092899 0.16259066 0.00121772
0.66088441 0.41280486 0.00086974
0.16080846 0.16295513 0.00086774
0.91062627 0.91290773 0.00109810
0.91036400 0.66312589 0.00055484
0.66063516 0.91286459 0.00078485
0.16064171 0.66297939 0.00049303
0.66083376 0.16258409 0.00100388
0.41105785 0.41260784 0.00068657
0.41098380 0.16264453 0.00087600
0.16075376 0.41271454 0.00047081
0.74425393 0.74583566 0.07985373
0.74478771 0.49546248 0.07977624
0.49451195 0.74607956 0.07964946
0.99407913 0.49574807 0.07935806
0.49459007 0.99554720 0.08004777
0.24453881 0.24565073 0.07972948
0.24432018 0.99632452 0.07962140
0.99473189 0.24541246 0.07998628
0.49457265 0.49555217 0.07937556
0.24402320 0.74593362 0.07946713
0.24411962 0.49548685 0.07905476
0.99413675 0.74573285 0.07966384
0.74491736 0.24505647 0.07993586
0.74431314 0.99548166 0.08015712
0.49458990 0.24526205 0.07980938
0.99459866 0.99520977 0.08045071
0.32791060 0.32769056 0.15690774
0.07728718 0.57828182 0.15638053
0.07743645 0.32803898 0.15730700
0.82769428 0.57810587 0.15738243
0.57783949 0.07820406 0.15792422
0.57787948 0.82868026 0.15785114
0.32758173 0.07903080 0.15783344
0.82747079 0.82927622 0.15762349
0.57861978 0.57891631 0.15671319
0.57924876 0.32766327 0.15669380
0.32780015 0.57889808 0.15608039
0.82976357 0.32695657 0.15744406
0.32649452 0.83155926 0.15672291
0.07790107 0.07861028 0.15804381
0.07788752 0.82869609 0.15778083
0.82854639 0.07800669 0.15812782
0.41167989 0.41047057 0.23413420
0.41144606 0.16086345 0.23708605
0.16004901 0.41026781 0.23490878
0.66176475 0.16093778 0.23659774
0.16085847 0.66182038 0.23475831
0.91096123 0.91140410 0.23738800
0.90940791 0.66219436 0.23549239
0.66102320 0.91169411 0.23727024
0.16097367 0.16101247 0.23714411
0.91115800 0.41137564 0.23689722
0.91144209 0.16110385 0.23746659
0.66312900 0.41123292 0.23500551
0.41099803 0.91284644 0.23700568
0.41109119 0.66594413 0.23318872
0.16115665 0.91241483 0.23711283
0.66135325 0.66223740 0.23700677
0.53442004 0.42832209 0.32449475
0.46846885 0.56915441 0.29852556
0.24657586 0.50594140 0.32999404
0.10599961 0.64499346 0.32911520
0.44393555 0.51528837 0.32149194
0.15107780 0.54881540 0.31853667
0.59668286 0.33370701 0.37850977
0.34527819 0.45454542 0.40310799
0.47463874 0.45598870 0.39804985
position of ions in cartesian coordinates (Angst):
10.99933467 6.36540541 0.02047469
9.61746743 8.76415063 0.01878238
8.23049953 6.36564151 0.02086951
6.84068054 8.76524300 0.02826800
12.38387607 3.96493172 0.02245693
11.00069086 1.56112015 0.03537770
9.61552155 3.96356091 0.02526804
2.68620066 1.56461962 0.02520994
15.15667923 8.76531684 0.03190245
13.76911851 6.36702740 0.01611944
12.38481387 8.76490263 0.02280179
5.45621102 6.36562077 0.01432371
8.22787386 1.56105706 0.02916514
6.84462752 3.96166921 0.01994651
5.45814761 1.56163738 0.02544991
4.07012282 3.96269370 0.01367817
12.38597034 7.16116827 2.31994345
11.00395729 4.75720106 2.31769218
9.61845826 7.16351008 2.31400891
13.76940926 4.75994316 2.30554304
11.00223557 9.55878272 2.32558078
4.07292946 2.35862444 2.31633369
8.23182758 9.56624618 2.31319370
12.38892360 2.35633668 2.32379435
8.23034536 4.75806222 2.30605146
6.84050575 7.16210883 2.30871179
5.45323579 4.75743505 2.29673144
15.15582603 7.16018113 2.31442669
9.61728170 2.35291863 2.32232952
13.77052673 9.55815343 2.32875766
6.84306604 2.35489251 2.31865497
16.54390982 9.55554287 2.33728716
5.45204772 3.14633285 4.55854828
4.06255108 5.55239397 4.54323156
2.67699754 3.14967822 4.57014775
12.38126351 5.55070458 4.57233917
6.83996835 0.75087913 4.58807948
11.00063844 7.95660371 4.58595633
4.06996881 0.75881711 4.58544210
13.77113578 7.96232585 4.57934254
9.62429229 5.55848605 4.55289613
8.23845726 3.14607083 4.55233281
6.84337931 5.55831101 4.53451177
11.01197212 3.13928542 4.57412967
8.22951834 7.98424654 4.55317852
1.29945340 0.75477947 4.59155385
5.45736578 7.95675571 4.58391365
9.61843634 0.74898408 4.59399455
6.83967617 3.94114814 6.80216320
5.45339932 1.54453628 6.88792156
4.04874600 3.93920133 6.82466662
8.22906942 1.54524996 6.87373498
5.45218931 6.35449250 6.82029510
15.15205760 8.75087968 6.89669394
13.75335455 6.35808328 6.84162189
12.38262754 8.75366422 6.89327273
2.67726329 1.54596710 6.88960834
12.38235678 3.94983820 6.88243559
10.99813749 1.54684449 6.89897717
9.63169312 3.94846787 6.82747686
9.61701159 8.76472836 6.88558662
8.24935402 6.39408683 6.77469473
6.84465281 8.76058424 6.88869958
11.00343616 6.35849653 6.88561829
8.29944282 4.11255016 9.42735511
8.34894545 5.46475681 8.67288751
5.53842215 4.85781479 9.58712275
4.75069549 6.19292821 9.56159033
7.77834357 4.94756006 9.34011624
4.71731464 5.26947106 9.25425852
8.46525053 3.20410002 10.99662172
6.34781391 4.36433441 11.71125933
7.79002203 4.37819212 11.56430817
--------------------------------------------------------------------------------------------------------
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 4612 (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) : 0.4225824E+04 (-0.2538767E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14380.372229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006183 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847521
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403851.58028913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.93366164
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00321040
eigenvalues EBANDS = 2467.65224360
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.82396851 eV
energy without entropy = 4225.82075812 energy(sigma->0) = 4225.82289838
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4330376E+04 (-0.3928672E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14380.372229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006183 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847521
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403851.58028913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.93366164
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00173507
eigenvalues EBANDS = -1862.72194564
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.55169605 eV
energy without entropy = -104.55343112 energy(sigma->0) = -104.55227441
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3223417E+03 (-0.3014471E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14380.372229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006183 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847521
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403851.58028913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.93366164
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01076693
eigenvalues EBANDS = -2185.07266568
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.89338424 eV
energy without entropy = -426.90415116 energy(sigma->0) = -426.89697321
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10776
total energy-change (2. order) :-0.8505265E+01 (-0.8401611E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14380.372229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006183 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847521
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403851.58028913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.93366164
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01125063
eigenvalues EBANDS = -2193.57841466
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.39864951 eV
energy without entropy = -435.40990014 energy(sigma->0) = -435.40239972
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11112
total energy-change (2. order) :-0.2952756E+00 (-0.2945474E+00)
number of electron 674.0000010 magnetization 69.8688892
augmentation part 188.2875341 magnetization 53.6518256
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14380.372229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006183 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99723E+01 rms(broyden)= 0.99719E+01
rms(prec ) = 0.10049E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847521
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403851.58028913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.93366164
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01126397
eigenvalues EBANDS = -2193.87370363
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.69392514 eV
energy without entropy = -435.70518911 energy(sigma->0) = -435.69767980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9704
total energy-change (2. order) : 0.4615585E+02 (-0.1116524E+02)
number of electron 674.0000011 magnetization 67.2610910
augmentation part 199.4905521 magnetization 50.8036015
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.921455 electrons x Angstroem
Tr[quadrupol] -14366.704102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024840 eV
added-field ion interaction 7.810146 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73961E+01 rms(broyden)= 0.73956E+01
rms(prec ) = 0.79925E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8821
0.8821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.43759801
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403001.03724560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.63868210
PAW double counting = 52083.74738892 -50375.87400931
entropy T*S EENTRO = 0.00377345
eigenvalues EBANDS = -2920.75901077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.53808011 eV
energy without entropy = -389.54185356 energy(sigma->0) = -389.53933793
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11436
total energy-change (2. order) :-0.4429182E+03 (-0.4811817E+02)
number of electron 674.0000009 magnetization 65.7907420
augmentation part 181.3537410 magnetization 45.1373391
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -6.745740 electrons x Angstroem
Tr[quadrupol] -14386.708701
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.331275 eV
added-field ion interaction -77.302952 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15569E+02 rms(broyden)= 0.15569E+02
rms(prec ) = 0.20908E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5822
1.0329 0.1314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1275.01806538
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403796.33428584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.84903625
PAW double counting = 55793.77373668 -54117.01514745
entropy T*S EENTRO = 0.00291217
eigenvalues EBANDS = -2444.05531465
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -832.45625436 eV
energy without entropy = -832.45916653 energy(sigma->0) = -832.45722508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9914
total energy-change (2. order) : 0.3361031E+03 (-0.1066958E+02)
number of electron 674.0000010 magnetization 62.8613843
augmentation part 195.2562709 magnetization 51.1784623
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.326957 electrons x Angstroem
Tr[quadrupol] -14383.723909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.051514 eV
added-field ion interaction 31.042927 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91675E+01 rms(broyden)= 0.91672E+01
rms(prec ) = 0.10235E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6117
1.3599 0.3129 0.1624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.64370559
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403631.88206583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.42498620
PAW double counting = 57760.42784997 -56107.90418813
entropy T*S EENTRO = -0.00476355
eigenvalues EBANDS = -2357.36343213
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.35316479 eV
energy without entropy = -496.34840125 energy(sigma->0) = -496.35157694
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10172
total energy-change (2. order) : 0.5598057E+02 (-0.6641410E+01)
number of electron 674.0000010 magnetization 60.1398027
augmentation part 198.7602913 magnetization 48.7655123
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -1.304065 electrons x Angstroem
Tr[quadrupol] -14364.815224
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.049752 eV
added-field ion interaction -38.289080 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67155E+01 rms(broyden)= 0.67152E+01
rms(prec ) = 0.93395E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7111
1.6948 0.6715 0.3594 0.1186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.31346057
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403022.95687071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.27421526
PAW double counting = 60592.11218581 -58970.22979827
entropy T*S EENTRO = -0.00951766
eigenvalues EBANDS = -2815.18100976
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -440.37259167 eV
energy without entropy = -440.36307401 energy(sigma->0) = -440.36941912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10354
total energy-change (2. order) : 0.6831701E+02 (-0.3954126E+01)
number of electron 674.0000010 magnetization 57.8987386
augmentation part 199.7284343 magnetization 42.2569662
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.986908 electrons x Angstroem
Tr[quadrupol] -14394.169364
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.115495 eV
added-field ion interaction -64.266483 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24725E+01 rms(broyden)= 0.24724E+01
rms(prec ) = 0.31888E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7154
1.7868 0.6677 0.6677 0.3344 0.1203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1289.27031431
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403717.78925890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.67615730
PAW double counting = 61024.15381526 -59396.57267485
entropy T*S EENTRO = -0.02589157
eigenvalues EBANDS = -2035.07278546
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.05558082 eV
energy without entropy = -372.02968925 energy(sigma->0) = -372.04695030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10365
total energy-change (2. order) :-0.3416520E+01 (-0.1442673E+01)
number of electron 674.0000011 magnetization 56.3241035
augmentation part 201.1973050 magnetization 39.0843005
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.409390 electrons x Angstroem
Tr[quadrupol] -14392.492329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004903 eV
added-field ion interaction -14.463185 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33811E+01 rms(broyden)= 0.33805E+01
rms(prec ) = 0.42240E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7138
2.1275 0.7124 0.5101 0.5101 0.3021 0.1205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.18420409
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403609.09402621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86243562
PAW double counting = 61678.84692019 -60056.57075528
entropy T*S EENTRO = 0.00551388
eigenvalues EBANDS = -2190.01113663
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.47210124 eV
energy without entropy = -375.47761512 energy(sigma->0) = -375.47393920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10012
total energy-change (2. order) : 0.3205725E+01 (-0.4068242E+00)
number of electron 674.0000011 magnetization 55.1203679
augmentation part 200.9643813 magnetization 38.4140565
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.038611 electrons x Angstroem
Tr[quadrupol] -14389.534026
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000044 eV
added-field ion interaction -1.594481 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18314E+01 rms(broyden)= 0.18313E+01
rms(prec ) = 0.22085E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6799
2.1200 0.5689 0.5689 0.1205 0.5397 0.5397 0.3018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.05776748
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403555.78140435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.26401975
PAW double counting = 62348.18829453 -60732.46292840
entropy T*S EENTRO = 0.00471708
eigenvalues EBANDS = -2244.84158561
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.26637643 eV
energy without entropy = -372.27109351 energy(sigma->0) = -372.26794879
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10116
total energy-change (2. order) :-0.2391633E+01 (-0.2188290E+00)
number of electron 674.0000011 magnetization 53.8872628
augmentation part 200.9333647 magnetization 38.4665857
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.033825 electrons x Angstroem
Tr[quadrupol] -14384.815218
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction 1.295898 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14916E+01 rms(broyden)= 0.14915E+01
rms(prec ) = 0.15859E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6691
2.0561 0.6773 0.6773 0.6166 0.6166 0.1205 0.2943 0.2943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.94815699
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403464.83640021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.85971639
PAW double counting = 62371.95368286 -60756.26774656
entropy T*S EENTRO = -0.00678788
eigenvalues EBANDS = -2338.61337456
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.65800988 eV
energy without entropy = -374.65122200 energy(sigma->0) = -374.65574725
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10171
total energy-change (2. order) :-0.3222477E+01 (-0.1017830E+00)
number of electron 674.0000011 magnetization 52.7216536
augmentation part 200.8795632 magnetization 36.4433608
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.131256 electrons x Angstroem
Tr[quadrupol] -14381.988858
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000504 eV
added-field ion interaction 4.245460 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11285E+01 rms(broyden)= 0.11285E+01
rms(prec ) = 0.12234E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6652
2.0319 0.8973 0.8973 0.5122 0.5122 0.4920 0.1205 0.3121 0.2111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.89724864
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403410.54224936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.08803858
PAW double counting = 62232.80486113 -60614.80276097
entropy T*S EENTRO = -0.00215524
eigenvalues EBANDS = -2398.62821234
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.88048647 eV
energy without entropy = -377.87833123 energy(sigma->0) = -377.87976805
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10289
total energy-change (2. order) :-0.3094188E+01 (-0.7738573E-01)
number of electron 674.0000011 magnetization 48.7764785
augmentation part 200.7591715 magnetization 33.0516124
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.202283 electrons x Angstroem
Tr[quadrupol] -14381.885493
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001197 eV
added-field ion interaction 12.578225 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99438E+00 rms(broyden)= 0.99436E+00
rms(prec ) = 0.10600E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7459
2.1411 1.2961 1.2961 0.6727 0.5421 0.5421 0.1205 0.3479 0.3005 0.1999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.22932065
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403405.84878859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.87659274
PAW double counting = 62194.05227740 -60574.55073935
entropy T*S EENTRO = -0.00369949
eigenvalues EBANDS = -2414.03438140
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.97467494 eV
energy without entropy = -380.97097545 energy(sigma->0) = -380.97344178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11915
total energy-change (2. order) :-0.8820924E+01 (-0.2572564E+00)
number of electron 674.0000011 magnetization 46.6283570
augmentation part 200.5195333 magnetization 31.9436860
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.408106 electrons x Angstroem
Tr[quadrupol] -14379.532572
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004873 eV
added-field ion interaction 29.029480 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11262E+01 rms(broyden)= 0.11261E+01
rms(prec ) = 0.12753E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7376
2.2436 1.3072 1.3072 0.7797 0.5668 0.5668 0.4474 0.1205 0.2981 0.2755
0.2013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.67689959
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403360.41089693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.01726133
PAW double counting = 62347.60658158 -60727.61084130
entropy T*S EENTRO = -0.00876628
eigenvalues EBANDS = -2479.37057980
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.79559873 eV
energy without entropy = -389.78683244 energy(sigma->0) = -389.79267663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10904
total energy-change (2. order) :-0.1697433E+01 (-0.9482405E-01)
number of electron 674.0000011 magnetization 45.2364622
augmentation part 200.4398946 magnetization 30.8530427
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.498058 electrons x Angstroem
Tr[quadrupol] -14378.504068
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007257 eV
added-field ion interaction 33.941950 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90985E+00 rms(broyden)= 0.90984E+00
rms(prec ) = 0.10536E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7245
2.1367 1.3854 1.1078 1.1078 0.5814 0.5814 0.5916 0.1205 0.3165 0.3165
0.2536 0.1949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.58698536
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403345.19024726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.19988682
PAW double counting = 62368.44928938 -60748.11817729
entropy T*S EENTRO = -0.01182776
eigenvalues EBANDS = -2500.71368406
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.49303171 eV
energy without entropy = -391.48120395 energy(sigma->0) = -391.48908913
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10349
total energy-change (2. order) :-0.2037751E+01 (-0.3747456E-01)
number of electron 674.0000011 magnetization 43.5802019
augmentation part 200.3565332 magnetization 29.7962824
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.531659 electrons x Angstroem
Tr[quadrupol] -14378.729306
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008269 eV
added-field ion interaction 36.231798 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74073E+00 rms(broyden)= 0.74072E+00
rms(prec ) = 0.82068E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7332
2.0164 2.0164 0.9778 0.9778 0.5766 0.5766 0.6090 0.6090 0.1205 0.3243
0.3035 0.2264 0.1981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.87582097
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403351.69169628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.65609660
PAW double counting = 62270.20062082 -60648.92762160
entropy T*S EENTRO = -0.01096215
eigenvalues EBANDS = -2497.93778411
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.53078266 eV
energy without entropy = -393.51982051 energy(sigma->0) = -393.52712861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10924
total energy-change (2. order) :-0.2415287E+01 (-0.3689222E-01)
number of electron 674.0000011 magnetization 40.3910523
augmentation part 200.3526837 magnetization 27.2827637
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.545241 electrons x Angstroem
Tr[quadrupol] -14378.472045
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008697 eV
added-field ion interaction 37.157429 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72933E+00 rms(broyden)= 0.72933E+00
rms(prec ) = 0.80703E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7632
2.2390 2.2390 1.0832 1.0832 0.5599 0.5599 0.7407 0.7407 0.1205 0.3326
0.2991 0.2607 0.2306 0.1958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.80102386
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403346.37902686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.91347704
PAW double counting = 62178.97608590 -60557.05459670
entropy T*S EENTRO = -0.01280121
eigenvalues EBANDS = -2505.49497522
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.94607011 eV
energy without entropy = -395.93326889 energy(sigma->0) = -395.94180303
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11884
total energy-change (2. order) :-0.3022665E+01 (-0.7935972E-01)
number of electron 674.0000011 magnetization 35.7826957
augmentation part 200.3775941 magnetization 23.7637223
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.557593 electrons x Angstroem
Tr[quadrupol] -14377.956135
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009096 eV
added-field ion interaction 34.671849 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69767E+00 rms(broyden)= 0.69767E+00
rms(prec ) = 0.78408E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8213
2.5775 2.5775 1.3057 1.3057 0.7441 0.7441 0.5643 0.5643 0.5314 0.1205
0.3104 0.3104 0.2585 0.1971 0.2082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.31504607
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403339.78110535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.87699061
PAW double counting = 62091.79917950 -60469.39120856
entropy T*S EENTRO = -0.01232147
eigenvalues EBANDS = -2511.08005948
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.96873559 eV
energy without entropy = -398.95641412 energy(sigma->0) = -398.96462843
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12680
total energy-change (2. order) :-0.3951618E+01 (-0.1330520E+00)
number of electron 674.0000011 magnetization 28.0283724
augmentation part 200.2887086 magnetization 17.4785260
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.526645 electrons x Angstroem
Tr[quadrupol] -14378.211385
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008114 eV
added-field ion interaction 28.033520 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56705E+00 rms(broyden)= 0.56704E+00
rms(prec ) = 0.61895E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9329
4.6562 2.2124 1.4758 1.4758 0.8149 0.8149 0.5683 0.5683 0.6087 0.1205
0.3300 0.3300 0.3082 0.2425 0.1962 0.2045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.67769837
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403351.91918009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.07090965
PAW double counting = 61987.29925849 -60364.03731803
entropy T*S EENTRO = -0.01327073
eigenvalues EBANDS = -2494.30319389
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.92035314 eV
energy without entropy = -402.90708242 energy(sigma->0) = -402.91592957
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13674
total energy-change (2. order) :-0.5922101E+01 (-0.2739249E+00)
number of electron 674.0000011 magnetization 24.8174566
augmentation part 200.0193949 magnetization 17.1977925
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.413438 electrons x Angstroem
Tr[quadrupol] -14379.872318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005001 eV
added-field ion interaction 17.073304 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49148E+00 rms(broyden)= 0.49145E+00
rms(prec ) = 0.50574E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9378
5.2690 2.2137 1.5316 1.5316 0.8199 0.8199 0.5680 0.5680 0.5547 0.4170
0.1205 0.3323 0.3050 0.2453 0.2453 0.1981 0.2029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.72059558
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403395.20194928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.58737704
PAW double counting = 61843.37750263 -60218.94147298
entropy T*S EENTRO = -0.02173213
eigenvalues EBANDS = -2442.66751823
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.84245429 eV
energy without entropy = -408.82072216 energy(sigma->0) = -408.83521024
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11692
total energy-change (2. order) :-0.2396249E+01 (-0.4634141E-01)
number of electron 674.0000011 magnetization 23.2995403
augmentation part 199.9533870 magnetization 17.1354547
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.310286 electrons x Angstroem
Tr[quadrupol] -14380.851560
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002817 eV
added-field ion interaction 11.887750 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49981E+00 rms(broyden)= 0.49980E+00
rms(prec ) = 0.51019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8981
5.3775 2.2253 1.5443 1.5443 0.8163 0.8163 0.5680 0.5680 0.5346 0.4279
0.3341 0.3048 0.1205 0.2350 0.2350 0.2004 0.2004 0.1139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.53722586
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403410.65617544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.52598712
PAW double counting = 61800.03882725 -60175.61083076
entropy T*S EENTRO = -0.02755593
eigenvalues EBANDS = -2422.35092399
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.23870281 eV
energy without entropy = -411.21114688 energy(sigma->0) = -411.22951750
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10724
total energy-change (2. order) :-0.7686256E+00 (-0.1112890E-01)
number of electron 674.0000011 magnetization 23.6393829
augmentation part 199.9443011 magnetization 18.2319621
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.243804 electrons x Angstroem
Tr[quadrupol] -14381.328545
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001739 eV
added-field ion interaction 8.613248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49401E+00 rms(broyden)= 0.49401E+00
rms(prec ) = 0.49867E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8692
5.2814 2.2086 1.5329 1.5329 0.8250 0.8250 0.5677 0.5677 0.5089 0.5089
0.3011 0.1205 0.3297 0.3035 0.2589 0.2589 0.2012 0.2012 0.1803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.26380125
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403417.33103376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.84822982
PAW double counting = 61776.46441855 -60152.08167329
entropy T*S EENTRO = -0.02857562
eigenvalues EBANDS = -2412.44723845
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.00732841 eV
energy without entropy = -411.97875279 energy(sigma->0) = -411.99780320
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10518
total energy-change (2. order) : 0.1088715E+00 (-0.1123711E-02)
number of electron 674.0000011 magnetization 25.4559360
augmentation part 199.9493461 magnetization 19.8621389
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.257914 electrons x Angstroem
Tr[quadrupol] -14381.196767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001946 eV
added-field ion interaction 9.111745 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48972E+00 rms(broyden)= 0.48972E+00
rms(prec ) = 0.49466E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8888
5.1695 2.2113 1.5224 1.5224 1.1572 0.8348 0.8348 0.5669 0.5669 0.5810
0.5810 0.1205 0.3314 0.3314 0.3112 0.3112 0.2432 0.2052 0.1964 0.1773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.76209168
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403415.51361471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.93802627
PAW double counting = 61783.27731829 -60158.91503500
entropy T*S EENTRO = -0.02893454
eigenvalues EBANDS = -2414.72305198
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.89845691 eV
energy without entropy = -411.86952237 energy(sigma->0) = -411.88881207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11170
total energy-change (2. order) : 0.5130233E+00 (-0.5989416E-02)
number of electron 674.0000011 magnetization 28.4832050
augmentation part 199.9972811 magnetization 21.8253210
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.309582 electrons x Angstroem
Tr[quadrupol] -14380.496619
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002804 eV
added-field ion interaction 10.937093 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47008E+00 rms(broyden)= 0.47008E+00
rms(prec ) = 0.47490E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9823
5.4132 2.8686 2.2378 1.5455 1.5455 0.9119 0.9119 0.5666 0.5666 0.6570
0.6570 0.5467 0.1205 0.3435 0.3333 0.3065 0.2753 0.2445 0.2045 0.1967
0.1746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.58658153
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403402.78331805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.37970866
PAW double counting = 61809.48947554 -60185.26848960
entropy T*S EENTRO = -0.02670832
eigenvalues EBANDS = -2429.06742652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.38543366 eV
energy without entropy = -411.35872534 energy(sigma->0) = -411.37653089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12722
total energy-change (2. order) : 0.1851178E+00 (-0.1088739E-01)
number of electron 674.0000011 magnetization 32.7730936
augmentation part 200.0335882 magnetization 24.4501805
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.352755 electrons x Angstroem
Tr[quadrupol] -14379.670004
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003640 eV
added-field ion interaction 11.409841 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48924E+00 rms(broyden)= 0.48923E+00
rms(prec ) = 0.49882E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0411
5.5805 4.4280 2.2447 1.5692 1.5692 0.9716 0.9716 0.5669 0.5669 0.6855
0.6855 0.5704 0.1205 0.3680 0.3453 0.3055 0.2789 0.2575 0.2420 0.2045
0.1966 0.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.05849274
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403389.35763319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.75779980
PAW double counting = 61828.97622966 -60204.79555264
entropy T*S EENTRO = -0.01242531
eigenvalues EBANDS = -2443.13197004
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.20031588 eV
energy without entropy = -411.18789057 energy(sigma->0) = -411.19617411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13762
total energy-change (2. order) : 0.2719545E+00 (-0.1737536E-01)
number of electron 674.0000011 magnetization 32.7213645
augmentation part 200.0251298 magnetization 22.9505408
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.402714 electrons x Angstroem
Tr[quadrupol] -14378.761532
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004745 eV
added-field ion interaction 11.824227 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61821E+00 rms(broyden)= 0.61820E+00
rms(prec ) = 0.62822E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9884
5.6481 4.1193 2.2399 1.5709 1.5709 0.9727 0.9727 0.5668 0.5668 0.6850
0.6850 0.5749 0.1205 0.3607 0.3481 0.3053 0.2822 0.2538 0.2417 0.2044
0.1966 0.1750 0.0727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.47177453
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403377.58775840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.49997257
PAW double counting = 61856.19492122 -60231.97581695
entropy T*S EENTRO = -0.00893643
eigenvalues EBANDS = -2455.82726099
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.92836136 eV
energy without entropy = -410.91942493 energy(sigma->0) = -410.92538255
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10303
total energy-change (2. order) :-0.1306736E+00 (-0.3747901E-03)
number of electron 674.0000011 magnetization 30.4112361
augmentation part 200.0248591 magnetization 20.6571931
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.400501 electrons x Angstroem
Tr[quadrupol] -14378.736303
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004693 eV
added-field ion interaction 10.564297 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61688E+00 rms(broyden)= 0.61688E+00
rms(prec ) = 0.62680E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9526
5.9183 3.4017 2.2356 1.5816 1.5816 0.9831 0.9831 0.6802 0.6802 0.5668
0.5668 0.4593 0.5678 0.3553 0.3463 0.1205 0.3048 0.2753 0.2457 0.1969
0.2042 0.2163 0.2163 0.1737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.21189701
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403377.79719946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.36803662
PAW double counting = 61855.80711588 -60231.57844995
entropy T*S EENTRO = -0.00914858
eigenvalues EBANDS = -2454.36602958
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.05903496 eV
energy without entropy = -411.04988638 energy(sigma->0) = -411.05598544
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12393
total energy-change (2. order) :-0.3816107E+00 (-0.3652167E-02)
number of electron 674.0000011 magnetization 21.7392559
augmentation part 200.0154021 magnetization 12.5467445
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.326449 electrons x Angstroem
Tr[quadrupol] -14379.558341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003118 eV
added-field ion interaction 9.584993 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52158E+00 rms(broyden)= 0.52158E+00
rms(prec ) = 0.52858E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0741
8.8144 1.9976 1.9976 2.0320 1.6989 1.6989 1.0602 1.0602 0.5671 0.5671
0.6794 0.6794 0.6280 0.6280 0.1205 0.3371 0.3371 0.2919 0.2919 0.2724
0.2724 0.2441 0.2044 0.1966 0.1747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.23416765
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403389.02054570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.89068012
PAW double counting = 61850.66358919 -60226.45202674
entropy T*S EENTRO = -0.01010283
eigenvalues EBANDS = -2442.05115041
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.44064563 eV
energy without entropy = -411.43054280 energy(sigma->0) = -411.43727802
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17171
total energy-change (2. order) : 0.1301356E+00 (-0.8535319E-01)
number of electron 674.0000011 magnetization 15.0813630
augmentation part 199.9689840 magnetization 9.0136483
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.026142 electrons x Angstroem
Tr[quadrupol] -14383.624056
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction -0.377575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51812E+00 rms(broyden)= 0.51810E+00
rms(prec ) = 0.53999E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1810
11.8133 2.0269 2.0269 1.9744 1.8531 1.8531 1.0754 1.0754 0.5669 0.5669
0.6812 0.6812 0.6676 0.5977 0.4916 0.1205 0.3440 0.3291 0.2845 0.2845
0.2994 0.2726 0.2441 0.2044 0.1966 0.1747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.27469799
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403443.37762042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.93337819
PAW double counting = 61854.60298947 -60231.01600403
entropy T*S EENTRO = -0.02557688
eigenvalues EBANDS = -2377.00711743
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.31051003 eV
energy without entropy = -411.28493315 energy(sigma->0) = -411.30198440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16729
total energy-change (2. order) : 0.6558155E+00 (-0.4257436E-01)
number of electron 674.0000011 magnetization 8.8106879
augmentation part 199.9284558 magnetization 5.8371568
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.294253 electrons x Angstroem
Tr[quadrupol] -14386.872715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002533 eV
added-field ion interaction -1.616112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63191E+00 rms(broyden)= 0.63189E+00
rms(prec ) = 0.66464E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2822
15.2299 1.8871 1.8871 1.9915 1.9692 1.9692 1.0675 1.0675 0.7896 0.7896
0.5667 0.5667 0.6197 0.6197 0.6002 0.1205 0.3417 0.3417 0.2989 0.2863
0.2863 0.2672 0.1966 0.2044 0.2457 0.2339 0.1747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.03364725
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403479.24055383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.50670657
PAW double counting = 61838.93908203 -60215.81973555
entropy T*S EENTRO = -0.01797191
eigenvalues EBANDS = -2339.36061215
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.65469449 eV
energy without entropy = -410.63672258 energy(sigma->0) = -410.64870386
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15849
total energy-change (2. order) :-0.5066744E+00 (-0.2164556E-01)
number of electron 674.0000011 magnetization 5.5636900
augmentation part 199.9313508 magnetization 4.4406422
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.480935 electrons x Angstroem
Tr[quadrupol] -14389.221422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006767 eV
added-field ion interaction -4.076352 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55945E+00 rms(broyden)= 0.55943E+00
rms(prec ) = 0.59321E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2838
16.4376 1.9945 1.9939 1.9939 1.8058 1.8058 1.0584 1.0584 0.8214 0.8214
0.5667 0.5667 0.6130 0.6130 0.6129 0.1205 0.3557 0.3467 0.2996 0.2918
0.2918 0.2504 0.2504 0.2423 0.2044 0.1966 0.1748 0.1566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.56917383
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403500.76843567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.90888468
PAW double counting = 61810.01728628 -60187.22649452
entropy T*S EENTRO = 0.01289936
eigenvalues EBANDS = -2314.97942596
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.16136891 eV
energy without entropy = -411.17426827 energy(sigma->0) = -411.16566870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13402
total energy-change (2. order) :-0.5681959E+00 (-0.4452739E-02)
number of electron 674.0000011 magnetization 5.3645930
augmentation part 199.9619174 magnetization 4.5129767
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.551526 electrons x Angstroem
Tr[quadrupol] -14390.092118
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008899 eV
added-field ion interaction -6.320224 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46891E+00 rms(broyden)= 0.46890E+00
rms(prec ) = 0.49680E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2475
16.5574 2.0076 2.0003 2.0003 1.7921 1.7921 1.0515 1.0515 0.7945 0.7945
0.5667 0.5667 0.6442 0.5897 0.5897 0.1205 0.3635 0.3479 0.2992 0.3006
0.3006 0.2571 0.2452 0.1747 0.1966 0.2045 0.2087 0.1801 0.1801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.32316932
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403507.41055609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.27161168
PAW double counting = 61791.03987957 -60168.41371255
entropy T*S EENTRO = 0.01063292
eigenvalues EBANDS = -2305.85533277
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.72956484 eV
energy without entropy = -411.74019776 energy(sigma->0) = -411.73310915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10365
total energy-change (2. order) :-0.1945065E+00 (-0.2074496E-03)
number of electron 674.0000011 magnetization 6.1867855
augmentation part 199.9643127 magnetization 5.3620473
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.548660 electrons x Angstroem
Tr[quadrupol] -14390.033426
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008807 eV
added-field ion interaction -6.287379 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45082E+00 rms(broyden)= 0.45082E+00
rms(prec ) = 0.47652E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2856
17.2645 1.9619 1.9619 2.0209 1.9966 1.9966 1.0586 1.0586 0.8016 0.8016
0.5669 0.5669 0.7084 0.7084 0.6759 0.6759 0.5392 0.1205 0.3392 0.3392
0.2832 0.2832 0.2974 0.2791 0.2791 0.2440 0.2044 0.1966 0.1747 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.35610687
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403505.82758692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.07090994
PAW double counting = 61786.31016666 -60163.69699612
entropy T*S EENTRO = 0.00934978
eigenvalues EBANDS = -2307.45076468
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.92407138 eV
energy without entropy = -411.93342117 energy(sigma->0) = -411.92718798
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14453
total energy-change (2. order) :-0.7160350E+00 (-0.2593259E-02)
number of electron 674.0000011 magnetization 6.0220915
augmentation part 199.9858997 magnetization 5.1436673
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.495634 electrons x Angstroem
Tr[quadrupol] -14389.402848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007187 eV
added-field ion interaction -5.679724 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42171E+00 rms(broyden)= 0.42170E+00
rms(prec ) = 0.45451E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3249
18.5397 2.1434 2.1434 2.0672 2.0672 1.8009 1.0631 1.0631 1.0976 1.0976
0.7539 0.7539 0.5669 0.5669 0.6549 0.6549 0.5377 0.1205 0.3532 0.3226
0.3226 0.2861 0.2861 0.2818 0.2818 0.2623 0.2444 0.2044 0.1966 0.1747
0.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.96538213
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403492.23072028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.32667879
PAW double counting = 61769.07608788 -60146.56457455
entropy T*S EENTRO = 0.01181793
eigenvalues EBANDS = -2321.52952141
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.64010642 eV
energy without entropy = -412.65192435 energy(sigma->0) = -412.64404573
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15370
total energy-change (2. order) :-0.1130237E+01 (-0.4481791E-02)
number of electron 674.0000011 magnetization 4.9766708
augmentation part 200.0432200 magnetization 4.1424027
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.399249 electrons x Angstroem
Tr[quadrupol] -14387.916614
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004663 eV
added-field ion interaction -20.061005 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34763E+00 rms(broyden)= 0.34763E+00
rms(prec ) = 0.38470E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3439
19.7489 2.2100 2.2100 2.0518 2.0518 1.6552 1.2249 1.2249 1.1233 1.1233
0.7324 0.7324 0.5669 0.5669 0.6700 0.6700 0.5370 0.1205 0.4043 0.3324
0.3324 0.2929 0.2929 0.3132 0.3050 0.2641 0.2641 0.2442 0.1966 0.2044
0.1747 0.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.58662457
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403470.50543972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.00667151
PAW double counting = 61760.82662951 -60138.82519599
entropy T*S EENTRO = 0.01246119
eigenvalues EBANDS = -2328.17683716
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.77034300 eV
energy without entropy = -413.78280419 energy(sigma->0) = -413.77449673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13905
total energy-change (2. order) :-0.7555906E+00 (-0.2140046E-02)
number of electron 674.0000011 magnetization 3.4476942
augmentation part 200.0797756 magnetization 2.7172699
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.417616 electrons x Angstroem
Tr[quadrupol] -14387.997706
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005102 eV
added-field ion interaction -11.015746 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22760E+00 rms(broyden)= 0.22760E+00
rms(prec ) = 0.23483E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3796
21.6108 2.2372 2.2372 1.7700 1.7700 1.8544 1.3944 1.3944 1.1737 1.1737
0.7833 0.7833 0.5669 0.5669 0.6184 0.6184 0.5495 0.5495 0.1205 0.3716
0.3716 0.3222 0.2857 0.2857 0.3013 0.3013 0.2872 0.1966 0.2044 0.2440
0.2458 0.1747 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.63144416
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403452.71282412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.05829641
PAW double counting = 61763.02831429 -60141.45868508
entropy T*S EENTRO = 0.00847504
eigenvalues EBANDS = -2354.38569743
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.52593364 eV
energy without entropy = -414.53440869 energy(sigma->0) = -414.52875866
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12431
total energy-change (2. order) :-0.3851081E+00 (-0.1081918E-02)
number of electron 674.0000011 magnetization 2.7547143
augmentation part 200.0950729 magnetization 2.2683454
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.395334 electrons x Angstroem
Tr[quadrupol] -14387.615939
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004572 eV
added-field ion interaction -19.864246 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21716E+00 rms(broyden)= 0.21716E+00
rms(prec ) = 0.24493E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3812
22.2785 2.3130 2.3130 1.8283 1.5671 1.5671 1.6280 1.6280 1.1897 1.1897
0.8265 0.8265 0.5670 0.5670 0.6166 0.6166 0.6014 0.6014 0.4795 0.1205
0.3479 0.3479 0.3233 0.2837 0.2837 0.2867 0.2867 0.1966 0.2044 0.2564
0.2446 0.2337 0.1747 0.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.78347443
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403445.24550975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.59023568
PAW double counting = 61747.74636239 -60126.22027561
entropy T*S EENTRO = 0.00287014
eigenvalues EBANDS = -2352.87294216
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.91104179 eV
energy without entropy = -414.91391194 energy(sigma->0) = -414.91199851
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11533
total energy-change (2. order) :-0.2564062E+00 (-0.5974025E-03)
number of electron 674.0000011 magnetization 2.4679608
augmentation part 200.1110886 magnetization 2.1148636
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.356713 electrons x Angstroem
Tr[quadrupol] -14387.093252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003723 eV
added-field ion interaction -23.245218 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20360E+00 rms(broyden)= 0.20360E+00
rms(prec ) = 0.24030E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3641
22.3413 2.4685 2.4685 1.5898 1.5898 1.6430 1.6430 1.6741 1.1558 1.1558
0.8986 0.8986 0.5670 0.5670 0.6309 0.6309 0.6481 0.6481 0.5273 0.1205
0.3473 0.3473 0.3344 0.2901 0.2901 0.2886 0.2886 0.2677 0.2433 0.2509
0.2044 0.1966 0.1747 0.1636 0.1888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.40335168
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403433.08016202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.24866330
PAW double counting = 61744.46449160 -60123.03356119
entropy T*S EENTRO = 0.00128808
eigenvalues EBANDS = -2361.47626247
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.16744794 eV
energy without entropy = -415.16873602 energy(sigma->0) = -415.16787730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11984
total energy-change (2. order) :-0.4569096E+00 (-0.7835558E-03)
number of electron 674.0000011 magnetization 2.2928695
augmentation part 200.1314661 magnetization 1.9868073
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.315223 electrons x Angstroem
Tr[quadrupol] -14386.434007
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002907 eV
added-field ion interaction -20.541467 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13245E+00 rms(broyden)= 0.13245E+00
rms(prec ) = 0.15017E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3667
22.4841 2.7652 2.7652 1.6212 1.6212 1.5809 1.5809 1.5974 1.0938 1.0938
1.0390 1.0390 0.7486 0.7486 0.5669 0.5669 0.6702 0.6702 0.5674 0.4390
0.1205 0.3396 0.3396 0.2931 0.2931 0.3108 0.2843 0.2843 0.2757 0.2438
0.2473 0.2044 0.1966 0.1747 0.1637 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.10791890
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403412.77219956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.66530529
PAW double counting = 61751.82269750 -60130.58849318
entropy T*S EENTRO = 0.00024313
eigenvalues EBANDS = -2384.16457267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.62435749 eV
energy without entropy = -415.62460063 energy(sigma->0) = -415.62443854
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13148
total energy-change (2. order) :-0.7168339E+00 (-0.1456097E-02)
number of electron 674.0000011 magnetization 1.9991171
augmentation part 200.1545202 magnetization 1.7125284
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.247256 electrons x Angstroem
Tr[quadrupol] -14385.309485
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001789 eV
added-field ion interaction -16.112462 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80666E-01 rms(broyden)= 0.80661E-01
rms(prec ) = 0.83262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3679
22.7903 2.8888 2.8888 1.9439 1.6358 1.6358 1.5265 1.5265 1.1915 1.1915
0.9932 0.9932 0.8492 0.8492 0.5669 0.5669 0.6350 0.6350 0.5765 0.4749
0.1205 0.3282 0.3282 0.3243 0.3243 0.2874 0.2874 0.2922 0.2922 0.2717
0.1966 0.2044 0.2433 0.2463 0.1747 0.1637 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.53804167
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403380.79348081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.80453537
PAW double counting = 61758.86154152 -60137.79020900
entropy T*S EENTRO = -0.00035153
eigenvalues EBANDS = -2420.26601169
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34119138 eV
energy without entropy = -416.34083986 energy(sigma->0) = -416.34107421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11940
total energy-change (2. order) :-0.8392330E-01 (-0.7068886E-03)
number of electron 674.0000011 magnetization 1.6711764
augmentation part 200.1690628 magnetization 1.4275428
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.181763 electrons x Angstroem
Tr[quadrupol] -14384.314622
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000967 eV
added-field ion interaction -11.302240 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68748E-01 rms(broyden)= 0.68745E-01
rms(prec ) = 0.70108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3729
23.0143 3.1186 3.1186 2.1360 1.6529 1.6529 1.4162 1.4162 1.2508 1.2508
1.1074 1.1074 0.8278 0.8278 0.5669 0.5669 0.6345 0.6345 0.5801 0.5801
0.1205 0.4016 0.3741 0.3741 0.3263 0.2893 0.2893 0.2979 0.2979 0.2730
0.2730 0.1966 0.2044 0.2446 0.2411 0.1747 0.1637 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.34908551
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403351.55150601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.62552598
PAW double counting = 61750.27949505 -60129.13898546
entropy T*S EENTRO = -0.00072609
eigenvalues EBANDS = -2454.29274674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42511468 eV
energy without entropy = -416.42438859 energy(sigma->0) = -416.42487265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11086
total energy-change (2. order) : 0.6196415E-02 (-0.3704194E-03)
number of electron 674.0000011 magnetization 1.3054514
augmentation part 200.1823598 magnetization 1.1159225
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.138271 electrons x Angstroem
Tr[quadrupol] -14383.652839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000559 eV
added-field ion interaction -7.772765 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62291E-01 rms(broyden)= 0.62290E-01
rms(prec ) = 0.63348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3754
23.1263 3.3795 3.3795 1.6627 1.6627 2.0642 1.3112 1.3112 1.3641 1.3641
1.3520 0.9027 0.9027 0.8026 0.8026 0.5669 0.5669 0.6474 0.6474 0.6124
0.5822 0.1205 0.3616 0.3616 0.3717 0.2881 0.2881 0.3142 0.2960 0.2960
0.2695 0.2695 0.1966 0.2044 0.2445 0.2406 0.1747 0.1637 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.87896848
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403331.71955030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56966029
PAW double counting = 61749.62077964 -60128.46191626
entropy T*S EENTRO = -0.00104187
eigenvalues EBANDS = -2477.61056133
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41891827 eV
energy without entropy = -416.41787640 energy(sigma->0) = -416.41857098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12173
total energy-change (2. order) :-0.1218462E-01 (-0.7099887E-03)
number of electron 674.0000011 magnetization 0.8358904
augmentation part 200.1962397 magnetization 0.6937012
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.075366 electrons x Angstroem
Tr[quadrupol] -14382.601310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000166 eV
added-field ion interaction -3.786889 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63864E-01 rms(broyden)= 0.63863E-01
rms(prec ) = 0.66623E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4033
23.3101 5.1083 2.4130 2.4130 2.0014 1.6632 1.6632 1.3373 1.3373 1.2459
1.2459 1.0125 1.0125 0.8599 0.8599 0.5669 0.5669 0.6350 0.6350 0.6470
0.5761 0.4470 0.1205 0.3490 0.3490 0.3337 0.3255 0.2883 0.2883 0.2969
0.2969 0.1966 0.2044 0.2681 0.2681 0.2445 0.2397 0.1747 0.1637 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.86523726
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403303.41944312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47749705
PAW double counting = 61760.81169823 -60139.70259587
entropy T*S EENTRO = -0.00161022
eigenvalues EBANDS = -2509.76662931
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43110289 eV
energy without entropy = -416.42949267 energy(sigma->0) = -416.43056615
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12533
total energy-change (2. order) :-0.1867816E+00 (-0.1036565E-02)
number of electron 674.0000011 magnetization 0.4245691
augmentation part 200.2051042 magnetization 0.3331197
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.011095 electrons x Angstroem
Tr[quadrupol] -14381.334784
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.491260 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52275E-01 rms(broyden)= 0.52273E-01
rms(prec ) = 0.54624E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4394
23.5833 6.3865 2.7051 2.7051 2.0125 1.6626 1.6626 1.3223 1.3223 1.3109
1.3109 1.0197 1.0197 0.8748 0.8748 0.5669 0.5669 0.6426 0.6426 0.6809
0.6420 0.5720 0.1205 0.3642 0.3642 0.3656 0.2883 0.2883 0.3169 0.3054
0.2931 0.2931 0.1966 0.2044 0.2683 0.2683 0.2445 0.2399 0.1747 0.1637
0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.16102871
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403272.52892463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22615426
PAW double counting = 61771.69759716 -60150.56943601
entropy T*S EENTRO = -0.00169692
eigenvalues EBANDS = -2543.90735010
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61788445 eV
energy without entropy = -416.61618753 energy(sigma->0) = -416.61731881
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11793
total energy-change (2. order) :-0.1685169E+00 (-0.6819744E-03)
number of electron 674.0000011 magnetization 0.1224514
augmentation part 200.2061126 magnetization 0.0849014
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.004533 electrons x Angstroem
Tr[quadrupol] -14380.737504
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.173652 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33012E-01 rms(broyden)= 0.33011E-01
rms(prec ) = 0.35778E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4546
23.7553 7.3398 2.8124 2.8124 2.0837 1.6622 1.6622 1.3157 1.3157 1.3400
1.3400 1.0934 1.0934 0.8574 0.8574 0.5669 0.5669 0.7298 0.7298 0.6446
0.6446 0.5706 0.4285 0.1205 0.3564 0.3564 0.3498 0.2882 0.2882 0.3176
0.1966 0.2044 0.2948 0.2948 0.2754 0.2754 0.2592 0.2445 0.2399 0.1747
0.1637 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.82594378
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403259.74204630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04536750
PAW double counting = 61774.96985741 -60153.78764363
entropy T*S EENTRO = -0.00155719
eigenvalues EBANDS = -2557.40106604
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78640140 eV
energy without entropy = -416.78484421 energy(sigma->0) = -416.78588233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11471
total energy-change (2. order) :-0.4283682E-01 (-0.5093795E-03)
number of electron 674.0000011 magnetization -0.0488971
augmentation part 200.2039685 magnetization -0.0393910
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.006107 electrons x Angstroem
Tr[quadrupol] -14380.432249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.215769 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26162E-01 rms(broyden)= 0.26162E-01
rms(prec ) = 0.28351E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4604
23.8780 7.9206 2.7505 2.7505 2.3172 1.6620 1.6620 1.3144 1.3144 1.2897
1.2897 1.3168 1.3168 0.8695 0.8695 0.7633 0.7633 0.5669 0.5669 0.6388
0.6388 0.5632 0.5632 0.1205 0.3646 0.3646 0.3671 0.2884 0.2884 0.3230
0.3230 0.2956 0.2956 0.1966 0.2044 0.2696 0.2696 0.2445 0.2398 0.2509
0.1747 0.1637 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.86806018
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403254.25348989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00671846
PAW double counting = 61774.83948791 -60153.63414624
entropy T*S EENTRO = -0.00160147
eigenvalues EBANDS = -2562.95901025
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82923822 eV
energy without entropy = -416.82763674 energy(sigma->0) = -416.82870439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11088
total energy-change (2. order) :-0.3666252E-01 (-0.2435534E-03)
number of electron 674.0000011 magnetization -0.1382754
augmentation part 200.1996266 magnetization -0.0968858
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.000936 electrons x Angstroem
Tr[quadrupol] -14380.362762
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.030274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22306E-01 rms(broyden)= 0.22306E-01
rms(prec ) = 0.23819E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4672
23.9960 8.4488 2.7014 2.7014 2.6347 1.6623 1.6623 1.3156 1.3156 1.3158
1.3158 1.4410 1.3611 0.9014 0.9014 0.8368 0.8368 0.5669 0.5669 0.6437
0.6437 0.5803 0.5803 0.4537 0.1205 0.3613 0.3613 0.3570 0.2884 0.2884
0.3217 0.3083 0.2932 0.2932 0.1966 0.2044 0.2700 0.2700 0.2398 0.2445
0.2472 0.1747 0.1637 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.62201848
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403254.11189255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98044019
PAW double counting = 61773.19085996 -60151.98681234
entropy T*S EENTRO = -0.00151714
eigenvalues EBANDS = -2562.86374043
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.86590074 eV
energy without entropy = -416.86438360 energy(sigma->0) = -416.86539503
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11564
total energy-change (2. order) :-0.3873670E-01 (-0.2533205E-03)
number of electron 674.0000011 magnetization -0.2168309
augmentation part 200.1923690 magnetization -0.1596578
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.014079 electrons x Angstroem
Tr[quadrupol] -14380.376131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction -0.455377 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16548E-01 rms(broyden)= 0.16548E-01
rms(prec ) = 0.17464E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5236
24.3475 9.0393 2.8635 1.6186 1.6186 2.0805 2.0805 1.6239 1.1453 1.1453
1.1778 1.1778 1.1372 0.7209 0.7209 0.7035 0.7035 0.5847 0.5847 0.5676
0.1065 0.4331 0.4331 0.1634 0.1678 0.1747 0.2781 0.2781 0.1967 0.2045
0.3512 0.3266 0.3266 0.2948 0.2948 0.2702 0.2702 0.2461 0.2424 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.19690940
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403256.37569875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96131101
PAW double counting = 61770.24137479 -60149.02368733
entropy T*S EENTRO = -0.00143310
eigenvalues EBANDS = -2560.20815653
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90463744 eV
energy without entropy = -416.90320434 energy(sigma->0) = -416.90415974
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11914
total energy-change (2. order) :-0.3896697E-01 (-0.2463341E-03)
number of electron 674.0000011 magnetization -0.1194999
augmentation part 200.1875047 magnetization -0.0497239
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.040418 electrons x Angstroem
Tr[quadrupol] -14380.506141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000048 eV
added-field ion interaction -1.307310 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15213E-01 rms(broyden)= 0.15212E-01
rms(prec ) = 0.16363E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5365
24.1917 10.2463 2.8835 2.3048 2.3048 1.6255 1.6255 1.5421 1.1515 1.1515
1.1886 1.1886 1.1646 0.7640 0.7640 0.7179 0.7179 0.5853 0.5853 0.5939
0.1096 0.4512 0.4512 0.3748 0.1634 0.1678 0.1747 0.2771 0.2771 0.3404
0.3285 0.3285 0.1967 0.2044 0.2890 0.2890 0.2773 0.2686 0.2426 0.2453
0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.34493483
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403261.38185233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94293381
PAW double counting = 61763.24604756 -60142.01083336
entropy T*S EENTRO = -0.00136106
eigenvalues EBANDS = -2554.38821694
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94360441 eV
energy without entropy = -416.94224335 energy(sigma->0) = -416.94315072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11211
total energy-change (2. order) :-0.4834309E-01 (-0.9235148E-04)
number of electron 674.0000011 magnetization -0.0492625
augmentation part 200.1839930 magnetization -0.0046054
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.047155 electrons x Angstroem
Tr[quadrupol] -14380.467586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000065 eV
added-field ion interaction -1.525239 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11785E-01 rms(broyden)= 0.11785E-01
rms(prec ) = 0.13957E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5318
24.1234 10.7593 2.9395 2.3197 2.3197 1.6298 1.6298 1.6348 1.2249 1.2249
1.1529 1.1529 1.0647 1.0647 0.7110 0.7110 0.7055 0.5889 0.5889 0.6032
0.5305 0.4462 0.4462 0.1152 0.3670 0.1634 0.1678 0.1746 0.2772 0.2772
0.3271 0.3271 0.1967 0.2044 0.3158 0.2920 0.2796 0.2796 0.2673 0.2452
0.2428 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.12698880
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403261.84058065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90304331
PAW double counting = 61763.13798486 -60141.90357936
entropy T*S EENTRO = -0.00149961
eigenvalues EBANDS = -2553.71904795
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99194750 eV
energy without entropy = -416.99044789 energy(sigma->0) = -416.99144763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10768
total energy-change (2. order) :-0.2722629E-01 (-0.3645557E-04)
number of electron 674.0000011 magnetization -0.0389680
augmentation part 200.1828212 magnetization -0.0140752
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.054721 electrons x Angstroem
Tr[quadrupol] -14380.498453
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000088 eV
added-field ion interaction -1.769947 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93891E-02 rms(broyden)= 0.93888E-02
rms(prec ) = 0.11918E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5261
24.1012 10.9977 3.0399 2.3372 2.3372 1.6270 1.6270 1.7794 1.3483 1.3483
1.1102 1.1102 1.1128 1.1128 0.7401 0.7401 0.5884 0.5884 0.6449 0.6449
0.6189 0.4840 0.4639 0.1154 0.3850 0.1635 0.1678 0.1746 0.2770 0.2770
0.3342 0.3342 0.3320 0.1967 0.2044 0.3127 0.2908 0.2776 0.2776 0.2669
0.2428 0.2452 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.88225775
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403263.15183805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88057411
PAW double counting = 61763.34593374 -60142.11413077
entropy T*S EENTRO = -0.00156015
eigenvalues EBANDS = -2552.16515351
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01917379 eV
energy without entropy = -417.01761364 energy(sigma->0) = -417.01865374
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10179
total energy-change (2. order) :-0.1834836E-01 (-0.2043739E-04)
number of electron 674.0000011 magnetization -0.0480004
augmentation part 200.1824335 magnetization -0.0294665
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.064598 electrons x Angstroem
Tr[quadrupol] -14380.574244
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000122 eV
added-field ion interaction -2.089426 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79681E-02 rms(broyden)= 0.79677E-02
rms(prec ) = 0.10577E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5351
24.0274 11.4231 3.2620 1.6291 1.6291 2.3744 2.2049 2.2049 1.5275 1.5275
1.0984 1.0984 1.1641 1.1641 0.7559 0.7559 0.7278 0.7278 0.5901 0.5901
0.6012 0.5341 0.1150 0.4281 0.4281 0.3772 0.1635 0.1678 0.1747 0.2779
0.2779 0.3323 0.3323 0.3313 0.1967 0.2044 0.2925 0.2925 0.2712 0.2712
0.2450 0.2445 0.2427 0.2582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.56274407
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403265.12296847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86601172
PAW double counting = 61762.64526097 -60141.41657694
entropy T*S EENTRO = -0.00161316
eigenvalues EBANDS = -2549.87512342
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03752215 eV
energy without entropy = -417.03590899 energy(sigma->0) = -417.03698443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10431
total energy-change (2. order) :-0.1252599E-01 (-0.1880966E-04)
number of electron 674.0000011 magnetization 0.0134143
augmentation part 200.1823526 magnetization 0.0295490
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.076386 electrons x Angstroem
Tr[quadrupol] -14380.645445
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000171 eV
added-field ion interaction -3.154415 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58484E-02 rms(broyden)= 0.58479E-02
rms(prec ) = 0.76656E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2859
14.7414 9.6924 2.7801 2.1748 1.9764 1.3079 1.3079 1.7261 1.4149 1.4149
1.0901 1.0901 0.8088 0.8088 0.7565 0.7565 0.6117 0.6117 0.5376 0.5317
0.1141 0.3986 0.3986 0.3571 0.3571 0.1634 0.1677 0.1745 0.2039 0.3216
0.2624 0.2624 0.2936 0.2936 0.2801 0.2693 0.2363 0.2518 0.2456 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.49770674
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403267.54748972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85673592
PAW double counting = 61761.74405886 -60140.51687562
entropy T*S EENTRO = -0.00162305
eigenvalues EBANDS = -2546.38730436
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05004813 eV
energy without entropy = -417.04842508 energy(sigma->0) = -417.04950712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8883
total energy-change (2. order) : 0.1748795E-03 (-0.5017762E-05)
number of electron 674.0000011 magnetization -0.0196276
augmentation part 200.1833654 magnetization -0.0167296
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.074777 electrons x Angstroem
Tr[quadrupol] -14380.599991
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000164 eV
added-field ion interaction -3.980428 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26767E-02 rms(broyden)= 0.26762E-02
rms(prec ) = 0.30274E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3039
14.8200 10.1728 3.1623 2.1729 2.0811 1.8029 1.8029 1.2801 1.2801 1.3884
1.0608 1.0608 0.9942 0.7747 0.7747 0.7212 0.7212 0.6126 0.5739 0.5193
0.0984 0.4393 0.4025 0.3710 0.3710 0.1635 0.1677 0.1744 0.3436 0.2040
0.2653 0.2653 0.3108 0.2906 0.2906 0.2766 0.2710 0.2363 0.2495 0.2462
0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.67170079
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403267.44658898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85818121
PAW double counting = 61761.38447120 -60140.14904727
entropy T*S EENTRO = -0.00159872
eigenvalues EBANDS = -2545.67173458
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04987325 eV
energy without entropy = -417.04827454 energy(sigma->0) = -417.04934035
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8695
total energy-change (2. order) :-0.3806103E-02 (-0.6618757E-05)
number of electron 674.0000011 magnetization -0.0296794
augmentation part 200.1836858 magnetization -0.0227865
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.082427 electrons x Angstroem
Tr[quadrupol] -14380.659998
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000199 eV
added-field ion interaction -4.387613 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24975E-02 rms(broyden)= 0.24972E-02
rms(prec ) = 0.30112E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3175
14.8321 10.6634 3.6148 2.1603 2.0499 1.8225 1.8225 1.3185 1.3185 1.3825
1.0509 1.0509 1.0823 0.8998 0.8998 0.7587 0.7587 0.5999 0.5999 0.5470
0.1016 0.4497 0.4497 0.3977 0.3589 0.3589 0.1635 0.1677 0.1744 0.2037
0.3304 0.2690 0.2690 0.3108 0.2921 0.2809 0.2809 0.2699 0.2354 0.2489
0.2441 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.26448045
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403268.90371094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85576211
PAW double counting = 61761.36573284 -60140.13599481
entropy T*S EENTRO = -0.00160493
eigenvalues EBANDS = -2543.80308717
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05367936 eV
energy without entropy = -417.05207443 energy(sigma->0) = -417.05314438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7948
total energy-change (2. order) :-0.1398956E-02 (-0.3813806E-05)
number of electron 674.0000011 magnetization -0.0220203
augmentation part 200.1838194 magnetization -0.0134171
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.086087 electrons x Angstroem
Tr[quadrupol] -14380.693327
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000217 eV
added-field ion interaction -4.582431 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23149E-02 rms(broyden)= 0.23146E-02
rms(prec ) = 0.26163E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3183
14.6830 11.1592 3.8720 2.2456 1.9326 1.7918 1.7918 1.2947 1.2947 1.5575
1.3050 1.0495 1.0495 0.9659 0.7659 0.7659 0.7909 0.6472 0.6472 0.5618
0.5284 0.0980 0.4362 0.4004 0.1635 0.1677 0.1744 0.3635 0.3635 0.2036
0.3527 0.2687 0.2687 0.3153 0.3153 0.2334 0.2922 0.2831 0.2792 0.2704
0.2430 0.2488 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.06964507
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403269.72711157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85571682
PAW double counting = 61761.16985261 -60139.94329733
entropy T*S EENTRO = -0.00159550
eigenvalues EBANDS = -2542.78303151
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05507831 eV
energy without entropy = -417.05348281 energy(sigma->0) = -417.05454648
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7159
total energy-change (2. order) :-0.7075155E-03 (-0.1828708E-05)
number of electron 674.0000011 magnetization -0.0115946
augmentation part 200.1836400 magnetization -0.0047786
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.088001 electrons x Angstroem
Tr[quadrupol] -14380.712193
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000227 eV
added-field ion interaction -4.684341 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18960E-02 rms(broyden)= 0.18957E-02
rms(prec ) = 0.21129E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3183
14.3772 11.6130 4.1170 2.2626 1.9827 1.7688 1.7688 1.2603 1.2603 1.5815
1.5815 1.0647 1.0647 0.9711 0.8256 0.8256 0.7658 0.7658 0.6213 0.5613
0.5613 0.0927 0.4892 0.4089 0.1635 0.1677 0.1745 0.3642 0.3642 0.3707
0.2036 0.3585 0.2693 0.2693 0.3120 0.2336 0.2962 0.2962 0.2831 0.2758
0.2710 0.2426 0.2488 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.96772540
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403270.25303581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85620714
PAW double counting = 61761.20670960 -60139.98025685
entropy T*S EENTRO = -0.00159949
eigenvalues EBANDS = -2542.15627891
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05578583 eV
energy without entropy = -417.05418634 energy(sigma->0) = -417.05525266
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6630
total energy-change (2. order) :-0.3034359E-03 (-0.8655939E-06)
number of electron 674.0000011 magnetization -0.0035512
augmentation part 200.1833565 magnetization 0.0006605
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.089532 electrons x Angstroem
Tr[quadrupol] -14380.729477
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000235 eV
added-field ion interaction -4.765821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14097E-02 rms(broyden)= 0.14093E-02
rms(prec ) = 0.16136E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2453
10.5696 10.5696 4.0656 1.9596 1.9596 1.8130 1.8130 1.2955 1.2955 1.3754
1.0397 1.0397 0.9306 0.9306 0.6843 0.6843 0.6775 0.6068 0.5896 0.5221
0.0956 0.4196 0.1635 0.1744 0.1676 0.3751 0.3678 0.3265 0.3265 0.2694
0.2694 0.3087 0.2434 0.2434 0.2472 0.2661 0.2661 0.2899 0.2887 0.2827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.88623733
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403270.73404515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85714174
PAW double counting = 61761.49304660 -60140.26588976
entropy T*S EENTRO = -0.00160943
eigenvalues EBANDS = -2541.59571369
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05608926 eV
energy without entropy = -417.05447983 energy(sigma->0) = -417.05555279
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5977
total energy-change (2. order) :-0.1208834E-03 (-0.3506192E-06)
number of electron 674.0000011 magnetization -0.0042894
augmentation part 200.1832371 magnetization -0.0020101
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.090716 electrons x Angstroem
Tr[quadrupol] -14380.745320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000241 eV
added-field ion interaction -4.828857 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86441E-03 rms(broyden)= 0.86382E-03
rms(prec ) = 0.98277E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2396
10.5788 10.5788 4.2049 2.0507 2.0507 1.8531 1.8531 1.2819 1.2819 1.4296
1.0640 1.0640 0.9496 0.9496 0.7408 0.6926 0.6926 0.6252 0.5959 0.5305
0.0956 0.4204 0.3889 0.3889 0.1635 0.1744 0.1676 0.3650 0.3273 0.2716
0.2716 0.3096 0.3096 0.2911 0.2765 0.2765 0.2647 0.2579 0.2428 0.2428
0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.82319524
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403271.13011198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85807884
PAW double counting = 61761.73301771 -60140.50532561
entropy T*S EENTRO = -0.00160379
eigenvalues EBANDS = -2541.13820366
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05621015 eV
energy without entropy = -417.05460636 energy(sigma->0) = -417.05567555
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4768
total energy-change (2. order) :-0.9033449E-04 (-0.2011971E-06)
number of electron 674.0000011 magnetization -0.0118930
augmentation part 200.1832927 magnetization -0.0096588
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.091759 electrons x Angstroem
Tr[quadrupol] -14380.743840
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000246 eV
added-field ion interaction -5.158164 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65281E-03 rms(broyden)= 0.65204E-03
rms(prec ) = 0.75301E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2514
10.7930 10.7930 4.4613 2.0824 2.0824 1.8922 1.8922 1.2881 1.2881 1.6664
1.0180 1.0180 1.0354 1.0354 0.8318 0.7216 0.7216 0.6479 0.6011 0.5374
0.4850 0.0969 0.4171 0.4050 0.1635 0.1676 0.1747 0.3659 0.3334 0.3334
0.2713 0.2713 0.3111 0.2979 0.2776 0.2766 0.2654 0.2654 0.2398 0.2398
0.2483 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.49388231
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403271.40946836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85848766
PAW double counting = 61761.79312971 -60140.56511605
entropy T*S EENTRO = -0.00160359
eigenvalues EBANDS = -2540.53035525
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05630048 eV
energy without entropy = -417.05469690 energy(sigma->0) = -417.05576595
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5652
total energy-change (2. order) :-0.2128163E-03 (-0.3518615E-06)
number of electron 674.0000011 magnetization -0.0044070
augmentation part 200.1835548 magnetization -0.0009908
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.092789 electrons x Angstroem
Tr[quadrupol] -14380.724669
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000252 eV
added-field ion interaction -5.769764 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78092E-03 rms(broyden)= 0.78028E-03
rms(prec ) = 0.89313E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2500
10.7769 10.7769 4.5595 2.3400 1.8695 1.8695 1.9241 1.9241 1.3546 1.3546
1.2433 1.0525 1.0525 0.9022 0.9022 0.7124 0.7124 0.6500 0.6289 0.5925
0.5296 0.0983 0.4158 0.4069 0.3832 0.1636 0.1676 0.1747 0.3635 0.3432
0.2747 0.2747 0.2190 0.3209 0.3089 0.2979 0.2858 0.2655 0.2655 0.2610
0.2408 0.2448 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.88227641
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403271.58488076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85813228
PAW double counting = 61761.70149072 -60140.47254888
entropy T*S EENTRO = -0.00159892
eigenvalues EBANDS = -2539.74412723
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05651330 eV
energy without entropy = -417.05491438 energy(sigma->0) = -417.05598033
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4092
total energy-change (2. order) :-0.9717592E-04 (-0.1548547E-06)
number of electron 674.0000011 magnetization -0.0019949
augmentation part 200.1834236 magnetization -0.0005170
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.093294 electrons x Angstroem
Tr[quadrupol] -14380.716000
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000255 eV
added-field ion interaction -6.079529 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38296E-03 rms(broyden)= 0.38166E-03
rms(prec ) = 0.45500E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2478
10.7605 10.7605 4.8010 2.6643 2.0954 1.9047 1.9047 1.3736 1.3736 1.7687
1.2624 1.0441 1.0441 0.8982 0.8982 0.7635 0.7197 0.7197 0.6413 0.5940
0.0939 0.5196 0.4714 0.4135 0.4135 0.1636 0.1676 0.1747 0.3648 0.2117
0.3330 0.3330 0.2706 0.2706 0.3138 0.2982 0.2922 0.2922 0.2645 0.2616
0.2578 0.2402 0.2430 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.57250923
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403271.74369676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85832167
PAW double counting = 61761.76858220 -60140.53912703
entropy T*S EENTRO = -0.00160718
eigenvalues EBANDS = -2539.27633569
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05661047 eV
energy without entropy = -417.05500330 energy(sigma->0) = -417.05607475
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4817
total energy-change (2. order) :-0.5018968E-04 (-0.1449766E-06)
number of electron 674.0000011 magnetization -0.0007045
augmentation part 200.1834001 magnetization 0.0002435
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.092143 electrons x Angstroem
Tr[quadrupol] -14380.917366
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000248 eV
added-field ion interaction -2.155602 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11912E-02 rms(broyden)= 0.11907E-02
rms(prec ) = 0.17498E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1440
10.8299 5.6939 4.2591 2.9369 2.0099 1.7437 1.2036 1.2036 1.5190 1.5190
0.9217 0.9217 0.9636 0.8299 0.7594 0.6979 0.6979 0.0300 0.5776 0.5776
0.4507 0.4280 0.1675 0.1635 0.4005 0.3710 0.3710 0.2094 0.2993 0.2993
0.3198 0.2685 0.2685 0.3048 0.2854 0.2362 0.2425 0.2491 0.2646 0.2646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.49644224
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403271.88381329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85854262
PAW double counting = 61761.79792049 -60140.56833187
entropy T*S EENTRO = -0.00160269
eigenvalues EBANDS = -2543.06056127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05666066 eV
energy without entropy = -417.05505798 energy(sigma->0) = -417.05612644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2924
total energy-change (2. order) : 0.2023349E-05 (-0.2494344E-07)
number of electron 674.0000011 magnetization -0.0007045
augmentation part 200.1834001 magnetization 0.0002435
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.091771 electrons x Angstroem
Tr[quadrupol] -14381.002099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000246 eV
added-field ion interaction -0.504030 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.14801569
Ewald energy TEWEN = 353368.35410978
-Hartree energ DENC = -403271.90887171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85860452
PAW double counting = 61761.82544931 -60140.59594241
entropy T*S EENTRO = -0.00160237
eigenvalues EBANDS = -2544.68705477
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05665864 eV
energy without entropy = -417.05505627 energy(sigma->0) = -417.05612452
--------------------------------------------------------------------------------------------------------
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 -73.8711 2 -73.8653 3 -73.8664 4 -73.8763 5 -73.8767
6 -73.8823 7 -73.8730 8 -73.8872 9 -73.8815 10 -73.8603
11 -73.8693 12 -73.8586 13 -73.8794 14 -73.8683 15 -73.8761
16 -73.8639 17 -74.3777 18 -74.4006 19 -74.3845 20 -74.3865
21 -74.3791 22 -74.4029 23 -74.3890 24 -74.4143 25 -74.3927
26 -74.3873 27 -74.3894 28 -74.3827 29 -74.4000 30 -74.3876
31 -74.3970 32 -74.4049 33 -74.4228 34 -74.3879 35 -74.4175
36 -74.3857 37 -74.3812 38 -74.3685 39 -74.3863 40 -74.3801
41 -74.4010 42 -74.3957 43 -74.3977 44 -74.3934 45 -74.3842
46 -74.3930 47 -74.4122 48 -74.3790 49 -73.8967 50 -73.8441
51 -73.9123 52 -73.8724 53 -73.9344 54 -73.8382 55 -73.8861
56 -73.8665 57 -73.8701 58 -73.8623 59 -73.8588 60 -73.8908
61 -73.8791 62 -73.9466 63 -73.8539 64 -73.8594 65 -40.2941
66 -39.7683 67 -39.8107 68 -40.1183 69 -76.8709 70 -76.3302
71 -76.3078 72 -76.4717 73 -94.7354
E-fermi : -0.2183 XC(G=0): -5.1386 alpha+bet : -5.3845
Fermi energy: -0.2182768085
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2772 1.00000
2 -21.3361 1.00000
3 -20.8833 1.00000
4 -20.6990 1.00000
5 -10.5359 1.00000
6 -9.8358 1.00000
7 -9.4133 1.00000
8 -8.6857 1.00000
9 -8.4593 1.00000
10 -7.9986 1.00000
11 -7.9966 1.00000
12 -7.9941 1.00000
13 -7.9878 1.00000
14 -7.9855 1.00000
15 -7.9816 1.00000
16 -7.3517 1.00000
17 -7.3031 1.00000
18 -7.0654 1.00000
19 -7.0634 1.00000
20 -7.0587 1.00000
21 -6.9246 1.00000
22 -6.9207 1.00000
23 -6.9176 1.00000
24 -6.9155 1.00000
25 -6.9096 1.00000
26 -6.9051 1.00000
27 -6.8934 1.00000
28 -6.8924 1.00000
29 -6.8893 1.00000
30 -6.7650 1.00000
31 -6.5512 1.00000
32 -6.5138 1.00000
33 -6.4605 1.00000
34 -6.4573 1.00000
35 -6.4567 1.00000
36 -6.1793 1.00000
37 -6.1729 1.00000
38 -6.1676 1.00000
39 -6.1604 1.00000
40 -6.1485 1.00000
41 -6.1457 1.00000
42 -6.1446 1.00000
43 -6.1439 1.00000
44 -6.1428 1.00000
45 -6.1399 1.00000
46 -6.1370 1.00000
47 -6.1358 1.00000
48 -6.1338 1.00000
49 -6.1292 1.00000
50 -6.1278 1.00000
51 -6.0545 1.00000
52 -6.0442 1.00000
53 -6.0400 1.00000
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spin component 2
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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
-6.694 0.000 -0.000 -0.012 -0.000 -6.791 0.000 -0.000
0.000 -6.574 -0.001 0.000 -0.011 0.000 -6.674 -0.001
-0.000 -0.001 -6.567 0.001 -0.000 -0.000 -0.001 -6.667
-0.012 0.000 0.001 -6.575 0.001 -0.012 0.000 0.001
-0.000 -0.011 -0.000 0.001 -6.693 -0.000 -0.010 -0.000
-6.791 0.000 -0.000 -0.012 -0.000 -6.871 0.000 -0.000
0.000 -6.674 -0.001 0.000 -0.010 0.000 -6.758 -0.001
-0.000 -0.001 -6.667 0.001 -0.000 -0.000 -0.001 -6.751
-0.012 0.000 0.001 -6.675 0.001 -0.012 0.000 0.001
-0.000 -0.010 -0.000 0.001 -6.790 -0.000 -0.010 -0.000
-0.000 0.000 -0.037 -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) -37.73548
E6 (eV) : -19.9507
E8 (eV) : -17.7848
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 388952.35183388390.09355************ -394.33677 -174.11291 -39.31866
Hartree399172.77190398726.25122************ -253.22197 -171.79319 13.76287
E(xc) -2991.17187 -2991.47843 -3010.39980 -0.53234 -0.06077 -0.24455
Local ************************806421.62055 621.27967 340.85275 17.84030
n-local 308.31484 307.17372 245.31755 0.12065 1.40433 -0.26343
augment 3336.25567 3336.47052 3450.43837 1.05153 -0.21151 -0.03037
Kinetic 9859.11095 9856.99319 10172.59665 25.56566 2.61939 8.52032
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.71500 -39.65619 -26.71003 0.02263 0.02462 -0.01704
-------------------------------------------------------------------------------------
Total -65.81763 -64.90158 4.70945 -0.05095 -1.27729 0.24944
in kB -34.09728 -33.62272 2.43977 -0.02640 -0.66171 0.12922
external pressure = -21.76 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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-.452E+01 -.467E+02 -.263E+04 0.456E+01 0.469E+02 0.263E+04 -.491E-01 -.153E+00 0.872E+00 -.149E-02 -.122E-03 0.264E-01
-.338E+02 -.252E+02 -.262E+04 0.339E+02 0.253E+02 0.262E+04 -.110E+00 -.989E-01 0.889E+00 0.158E-02 0.366E-03 0.276E-01
-.552E+02 0.642E+02 -.280E+03 0.592E+02 -.711E+02 0.280E+03 -.410E+01 0.678E+01 -.774E+00 -.860E-04 0.745E-04 -.252E-02
-.530E+02 -.499E+02 -.267E+03 0.563E+02 0.535E+02 0.263E+03 -.371E+01 -.336E+01 0.419E+01 -.125E-03 0.256E-04 -.199E-02
-.377E+02 0.328E+02 -.318E+03 0.447E+02 -.365E+02 0.321E+03 -.690E+01 0.371E+01 -.275E+01 -.327E-03 0.143E-03 -.268E-02
0.150E+02 -.922E+02 -.330E+03 -.150E+02 0.100E+03 0.332E+03 -.682E-01 -.791E+01 -.254E+01 -.776E-04 -.164E-03 -.261E-02
-.183E+02 -.104E+03 -.174E+04 -.163E+02 0.117E+03 0.175E+04 0.350E+02 -.125E+02 -.141E+02 -.625E-03 0.638E-04 -.152E-01
0.156E+03 -.503E+01 -.182E+04 -.189E+03 -.162E+02 0.180E+04 0.338E+02 0.213E+02 0.216E+02 -.362E-03 0.297E-03 -.158E-01
-.191E+03 0.266E+03 -.157E+04 0.214E+03 -.305E+03 0.155E+04 -.235E+02 0.381E+02 0.164E+02 0.195E-03 -.245E-03 -.146E-01
0.261E+03 0.161E+01 -.159E+04 -.310E+03 -.858E+00 0.160E+04 0.491E+02 -.101E+01 -.672E+01 -.577E-03 0.201E-03 -.147E-01
-.152E+03 -.153E+03 -.166E+04 0.157E+03 0.160E+03 0.167E+04 -.416E+01 -.687E+01 -.521E+01 -.370E-04 0.201E-03 -.144E-01
-----------------------------------------------------------------------------------------------
-.754E+02 -.386E+02 -.143E+02 -.199E-12 -.426E-12 0.246E-10 0.754E+02 0.386E+02 0.107E+02 -.179E-02 0.715E-03 0.364E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99933 6.36541 0.02047 0.011408 -0.002851 -0.014250
9.61747 8.76415 0.01878 -0.001396 0.004825 -0.011735
8.23050 6.36564 0.02087 -0.002485 -0.000575 -0.040875
6.84068 8.76524 0.02827 0.002309 0.004199 -0.025301
12.38388 3.96493 0.02246 0.005984 -0.003372 -0.022880
11.00069 1.56112 0.03538 -0.000313 -0.005168 -0.020180
9.61552 3.96356 0.02527 0.007081 -0.004388 -0.034411
2.68620 1.56462 0.02521 -0.000739 -0.004324 -0.024246
15.15668 8.76532 0.03190 0.003282 -0.001305 -0.013883
13.76912 6.36703 0.01612 -0.000120 -0.001270 -0.014532
12.38481 8.76490 0.02280 0.004216 -0.006473 -0.000364
5.45621 6.36562 0.01432 -0.003948 -0.000262 -0.030198
8.22787 1.56106 0.02917 0.005243 -0.007184 -0.022928
6.84463 3.96167 0.01995 -0.005851 0.001083 -0.046614
5.45815 1.56164 0.02545 -0.004032 -0.005571 -0.016346
4.07012 3.96269 0.01368 -0.001877 0.000672 -0.031379
12.38597 7.16117 2.31994 -0.003128 -0.006619 -0.008062
11.00396 4.75720 2.31769 -0.005076 -0.002153 -0.026875
9.61846 7.16351 2.31401 -0.002245 0.012912 -0.028774
13.76941 4.75994 2.30554 0.009962 -0.002528 -0.009742
11.00224 9.55878 2.32558 -0.009065 0.000885 -0.007781
4.07293 2.35862 2.31633 0.007542 0.013962 -0.004935
8.23183 9.56625 2.31319 0.000514 -0.001004 0.002934
12.38892 2.35634 2.32379 0.012395 0.004869 -0.021293
8.23035 4.75806 2.30605 -0.007369 0.006345 -0.039964
6.84051 7.16211 2.30871 0.000569 -0.003343 -0.016347
5.45324 4.75744 2.29673 0.004922 0.002753 0.003161
15.15583 7.16018 2.31443 0.008540 -0.006407 -0.010644
9.61728 2.35292 2.32233 -0.000574 0.001449 -0.030175
13.77053 9.55815 2.32876 0.003990 0.006805 -0.011511
6.84307 2.35489 2.31865 -0.010733 0.003659 -0.025829
16.54391 9.55554 2.33729 0.000561 -0.001776 -0.018016
5.45205 3.14633 4.55855 0.031892 0.026567 0.000098
4.06255 5.55239 4.54323 0.016961 0.006612 0.001966
2.67700 3.14968 4.57015 0.029891 0.012365 0.002936
12.38126 5.55070 4.57234 0.002405 -0.004504 -0.019214
6.83997 0.75088 4.58808 0.018053 0.018690 -0.020239
11.00064 7.95660 4.58596 0.000339 0.011210 -0.022642
4.06997 0.75882 4.58544 0.001978 0.004197 -0.027525
13.77114 7.96233 4.57934 0.006526 -0.010323 -0.002084
9.62429 5.55849 4.55290 0.008784 -0.038003 -0.042939
8.23846 3.14607 4.55233 -0.012261 0.023026 0.011873
6.84338 5.55831 4.53451 -0.021749 -0.027147 -0.023126
11.01197 3.13929 4.57413 -0.039574 0.028321 -0.016790
8.22952 7.98425 4.55318 -0.001771 0.003020 -0.059842
1.29945 0.75478 4.59155 -0.004254 0.006440 -0.022472
5.45737 7.95676 4.58391 -0.003128 -0.019415 -0.014433
9.61844 0.74898 4.59399 -0.014376 0.022317 -0.025571
6.83968 3.94115 6.80216 0.001408 -0.004020 -0.007673
5.45340 1.54454 6.88792 0.010374 0.009389 -0.032709
4.04875 3.93920 6.82467 0.033511 0.013132 0.048686
8.22907 1.54525 6.87373 0.003927 0.034704 0.020004
5.45219 6.35449 6.82030 0.001685 -0.007228 0.047368
15.15206 8.75088 6.89669 0.003044 0.019819 -0.024540
13.75335 6.35808 6.84162 0.002188 0.001219 0.015826
12.38263 8.75366 6.89327 0.006041 0.019335 -0.013301
2.67726 1.54597 6.88961 0.010113 0.011756 -0.014384
12.38236 3.94984 6.88244 -0.024388 0.003314 -0.041960
10.99814 1.54684 6.89898 -0.004355 0.018876 -0.043810
9.63169 3.94847 6.82748 -0.018382 -0.003301 0.029537
9.61701 8.76473 6.88559 0.006641 -0.000729 -0.021424
8.24935 6.39409 6.77469 -0.021339 -0.072544 0.041370
6.84465 8.76058 6.88870 -0.013782 -0.000762 -0.030822
11.00344 6.35850 6.88562 -0.004300 -0.018804 -0.051669
8.29944 4.11255 9.42736 -0.122907 -0.104630 -0.369267
8.34895 5.46476 8.67289 -0.400816 0.175453 0.354785
5.53842 4.85781 9.58712 0.133600 -0.003470 0.077263
4.75070 6.19293 9.56159 -0.073758 0.086243 0.118814
7.77834 4.94756 9.34012 0.401616 0.128165 -0.385386
4.71731 5.26947 9.25426 -0.058749 0.051801 0.030497
8.46525 3.20410 10.99662 -0.349919 -0.147451 0.611263
6.34781 4.36433 11.71126 -0.108476 -0.253290 -0.061275
7.79002 4.37819 11.56431 0.537743 -0.018196 0.606786
-----------------------------------------------------------------------------------
total drift: -0.000336 0.000073 0.007976
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.7921387137 eV
energy without entropy= -454.7905363455 energy(sigma->0) = -454.79160459
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.792
2 0.375 0.214 7.203 7.791
3 0.375 0.214 7.203 7.792
4 0.376 0.214 7.202 7.792
5 0.376 0.214 7.202 7.792
6 0.377 0.214 7.202 7.793
7 0.376 0.214 7.203 7.793
8 0.376 0.214 7.202 7.792
9 0.376 0.215 7.202 7.792
10 0.374 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.204 7.792
13 0.376 0.214 7.202 7.792
14 0.375 0.214 7.203 7.792
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.203 7.792
17 0.365 0.273 7.198 7.836
18 0.366 0.274 7.197 7.838
19 0.366 0.273 7.198 7.837
20 0.366 0.274 7.199 7.839
21 0.365 0.273 7.198 7.836
22 0.366 0.275 7.197 7.838
23 0.366 0.274 7.198 7.838
24 0.367 0.275 7.196 7.838
25 0.366 0.275 7.198 7.839
26 0.366 0.274 7.198 7.838
27 0.366 0.275 7.199 7.839
28 0.365 0.274 7.199 7.838
29 0.366 0.274 7.197 7.837
30 0.365 0.273 7.198 7.836
31 0.366 0.274 7.197 7.838
32 0.366 0.274 7.196 7.836
33 0.367 0.276 7.194 7.837
34 0.366 0.275 7.200 7.841
35 0.367 0.276 7.195 7.838
36 0.365 0.273 7.198 7.837
37 0.365 0.273 7.198 7.836
38 0.364 0.272 7.199 7.835
39 0.365 0.273 7.198 7.837
40 0.365 0.273 7.198 7.836
41 0.368 0.275 7.198 7.841
42 0.367 0.275 7.198 7.840
43 0.367 0.276 7.199 7.842
44 0.367 0.275 7.199 7.840
45 0.367 0.275 7.202 7.845
46 0.366 0.275 7.198 7.838
47 0.366 0.275 7.193 7.834
48 0.365 0.273 7.198 7.837
49 0.369 0.214 7.218 7.801
50 0.374 0.213 7.206 7.793
51 0.369 0.214 7.209 7.791
52 0.375 0.214 7.203 7.792
53 0.366 0.216 7.209 7.791
54 0.374 0.213 7.206 7.793
55 0.376 0.215 7.208 7.799
56 0.375 0.215 7.202 7.792
57 0.375 0.215 7.202 7.792
58 0.375 0.214 7.204 7.793
59 0.375 0.213 7.203 7.791
60 0.378 0.219 7.212 7.809
61 0.376 0.216 7.202 7.794
62 0.386 0.230 7.221 7.838
63 0.375 0.214 7.205 7.793
64 0.374 0.214 7.205 7.793
65 1.159 0.680 0.372 2.210
66 1.135 0.657 0.327 2.120
67 1.166 0.637 0.352 2.156
68 1.179 0.631 0.353 2.163
69 0.150 0.636 0.000 0.786
70 0.148 0.639 0.000 0.787
71 0.154 0.625 0.000 0.779
72 0.155 0.624 0.000 0.779
73 0.524 0.689 0.109 1.323
--------------------------------------------------
tot 29.48 21.47 462.40 513.35
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): 5955.312
User time (sec): 4816.625
System time (sec): 1138.688
Elapsed time (sec): 5961.659
Maximum memory used (kb): 216780.
Average memory used (kb): N/A
Minor page faults: 151327
Major page faults: 0
Voluntary context switches: 3319