iterations/neb1_max2_image01_iter36_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 11:28:38
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 10 2.77 11 2.77 3 2.77 2 2.77 7 2.77 5 2.77 19 2.79 18 2.80
17 2.80
2 0.411 0.913 0.000- 15 2.77 11 2.77 1 2.77 3 2.77 8 2.77 4 2.77 19 2.80 23 2.80
21 2.81
3 0.411 0.663 0.000- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.79 25 2.80
19 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 16 2.77 6 2.77 10 2.77 1 2.77 18 2.79 20 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 24 2.80
32 2.80
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 2 2.77 6 2.77 4 2.77 23 2.79 24 2.80
22 2.81
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.000- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 17 2.80
20 2.80
11 0.661 0.913 0.001- 10 2.77 2 2.77 1 2.77 13 2.77 15 2.77 9 2.77 17 2.80 21 2.80
30 2.80
12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.80 28 2.80
27 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.000- 15 2.77 7 2.77 13 2.77 16 2.77 3 2.77 12 2.78 25 2.79 27 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 8 2.77 11 2.77 13 2.77 14 2.77 16 2.77 31 2.80 21 2.80
22 2.80
16 0.161 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.745 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 28 2.77 21 2.77 30 2.77 18 2.77
20 2.77 11 2.80 1 2.80 10 2.80
18 0.745 0.496 0.079- 41 2.75 36 2.76 20 2.77 17 2.77 24 2.77 29 2.77 44 2.77 25 2.77
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.079- 45 2.76 41 2.76 21 2.77 17 2.77 23 2.77 38 2.77 26 2.77 25 2.78
18 2.78 1 2.79 2 2.80 3 2.80
20 0.995 0.496 0.079- 34 2.75 36 2.77 24 2.77 28 2.77 18 2.77 22 2.77 27 2.77 17 2.77
35 2.78 16 2.79 5 2.80 10 2.80
21 0.495 0.996 0.080- 38 2.77 19 2.77 30 2.77 23 2.77 39 2.77 17 2.77 37 2.77 31 2.77
22 2.77 15 2.80 11 2.80 2 2.81
22 0.245 0.247 0.080- 27 2.76 31 2.76 35 2.76 39 2.77 33 2.77 20 2.77 24 2.77 23 2.77
21 2.77 15 2.80 16 2.81 8 2.81
23 0.245 0.997 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 32 2.77 39 2.78 46 2.78
26 2.78 8 2.79 2 2.80 4 2.80
24 0.995 0.246 0.080- 44 2.75 23 2.76 20 2.77 35 2.77 46 2.77 18 2.77 22 2.77 32 2.78
29 2.78 8 2.80 6 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.75 41 2.76 31 2.77 42 2.77 27 2.77 29 2.77 18 2.77 26 2.77
19 2.78 7 2.79 14 2.79 3 2.80
26 0.245 0.746 0.079- 43 2.75 45 2.76 32 2.77 28 2.77 27 2.77 47 2.77 25 2.77 19 2.77
23 2.78 4 2.79 3 2.79 12 2.80
27 0.245 0.496 0.079- 43 2.75 34 2.76 22 2.76 31 2.77 20 2.77 25 2.77 28 2.77 26 2.77
33 2.79 16 2.79 14 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.76 20 2.77 47 2.77 17 2.77 40 2.77 26 2.77 27 2.77 30 2.77
32 2.77 9 2.79 10 2.80 12 2.80
29 0.745 0.246 0.080- 42 2.75 44 2.76 32 2.77 30 2.77 31 2.77 18 2.77 25 2.77 48 2.78
24 2.78 6 2.79 13 2.80 7 2.80
30 0.745 0.996 0.080- 40 2.76 21 2.77 37 2.77 48 2.77 29 2.77 17 2.77 31 2.77 28 2.77
32 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.75 22 2.76 27 2.77 25 2.77 33 2.77 30 2.77 29 2.77 21 2.77
37 2.78 15 2.80 13 2.80 14 2.81
32 0.995 0.996 0.080- 47 2.75 48 2.77 46 2.77 26 2.77 29 2.77 28 2.77 30 2.77 23 2.77
24 2.78 6 2.80 9 2.80 4 2.80
33 0.329 0.329 0.158- 49 2.75 42 2.77 43 2.77 37 2.77 22 2.77 31 2.77 34 2.77 39 2.78
35 2.78 27 2.79 51 2.80 50 2.81
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 53 2.78
47 2.78 43 2.78 55 2.80 51 2.81
35 0.079 0.329 0.158- 22 2.76 39 2.76 34 2.77 24 2.77 44 2.77 46 2.77 36 2.77 33 2.78
51 2.78 20 2.78 58 2.80 57 2.81
36 0.828 0.579 0.157- 41 2.76 18 2.76 17 2.77 20 2.77 34 2.77 44 2.77 35 2.77 38 2.78
55 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 33 2.77 38 2.77 30 2.77 39 2.77 42 2.77 21 2.77 48 2.77
31 2.78 52 2.80 56 2.80 50 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 37 2.77 41 2.77 40 2.77 45 2.77 39 2.77 19 2.77
36 2.78 64 2.80 61 2.80 56 2.81
39 0.328 0.080 0.158- 45 2.76 35 2.76 22 2.77 37 2.77 21 2.77 46 2.77 38 2.77 33 2.78
23 2.78 61 2.80 50 2.80 57 2.81
40 0.828 0.830 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 47 2.77 38 2.77 34 2.78
55 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 18 2.75 62 2.76 19 2.76 36 2.76 25 2.76 38 2.77 43 2.77 42 2.78
44 2.78 60 2.79 45 2.79 64 2.82
42 0.579 0.329 0.157- 29 2.75 31 2.75 48 2.77 33 2.77 37 2.77 25 2.77 44 2.78 41 2.78
43 2.78 49 2.79 60 2.79 52 2.82
43 0.329 0.579 0.156- 25 2.75 26 2.75 27 2.75 33 2.77 41 2.77 42 2.78 47 2.78 34 2.78
45 2.78 53 2.79 62 2.79 49 2.80
44 0.829 0.328 0.157- 24 2.75 46 2.76 29 2.76 48 2.77 60 2.77 35 2.77 36 2.77 18 2.77
42 2.78 41 2.78 58 2.80 59 2.81
45 0.327 0.831 0.157- 23 2.75 62 2.75 46 2.76 19 2.76 39 2.76 26 2.76 47 2.77 38 2.77
43 2.78 41 2.79 63 2.82 61 2.82
46 0.078 0.079 0.158- 44 2.76 45 2.76 32 2.77 24 2.77 35 2.77 39 2.77 47 2.77 48 2.77
23 2.78 63 2.80 57 2.80 59 2.80
47 0.078 0.830 0.157- 53 2.75 32 2.75 48 2.77 28 2.77 45 2.77 46 2.77 40 2.77 26 2.77
43 2.78 34 2.78 63 2.81 54 2.82
48 0.828 0.079 0.158- 44 2.77 42 2.77 32 2.77 47 2.77 40 2.77 30 2.77 46 2.77 37 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.412 0.412 0.235- 66 2.71 33 2.75 52 2.78 50 2.78 42 2.79 53 2.79 51 2.79 60 2.80
43 2.80 62 2.82
50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 52 2.78 49 2.78 51 2.79 39 2.80 37 2.80
33 2.81
51 0.160 0.413 0.236- 58 2.76 57 2.77 55 2.77 35 2.78 49 2.79 50 2.79 53 2.79 33 2.80
34 2.81
52 0.662 0.162 0.237- 54 2.76 56 2.77 59 2.77 49 2.78 50 2.78 60 2.79 48 2.80 37 2.80
42 2.82
53 0.161 0.664 0.235- 47 2.75 54 2.76 63 2.76 34 2.78 43 2.79 55 2.79 49 2.79 51 2.79
62 2.80
54 0.911 0.912 0.237- 53 2.76 52 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.82
55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 51 2.77 58 2.78 40 2.78 36 2.78 53 2.79
34 2.80
56 0.661 0.913 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 37 2.80 38 2.81
40 2.81
57 0.161 0.162 0.237- 63 2.76 61 2.77 59 2.77 50 2.77 51 2.77 58 2.77 46 2.80 39 2.81
35 2.81
58 0.911 0.412 0.237- 60 2.74 51 2.76 64 2.77 59 2.77 57 2.77 55 2.78 35 2.80 44 2.80
36 2.81
59 0.912 0.162 0.237- 60 2.76 63 2.77 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.80
44 2.81
60 0.664 0.412 0.235- 58 2.74 59 2.76 64 2.77 44 2.77 52 2.79 41 2.79 42 2.79 49 2.80
62 2.81
61 0.411 0.913 0.237- 62 2.73 50 2.75 57 2.77 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80
45 2.82
62 0.412 0.666 0.234- 66 2.22 61 2.73 64 2.75 45 2.75 63 2.76 41 2.76 43 2.79 53 2.80
60 2.81 49 2.82
63 0.161 0.913 0.237- 62 2.76 57 2.76 53 2.76 59 2.77 61 2.77 54 2.78 46 2.80 47 2.81
45 2.82
64 0.662 0.663 0.237- 62 2.75 55 2.75 60 2.77 56 2.77 58 2.77 61 2.78 38 2.80 36 2.81
41 2.82
65 0.535 0.412 0.320- 69 0.98 66 1.53
66 0.452 0.561 0.302- 69 1.00 65 1.53 62 2.22 49 2.71
67 0.250 0.506 0.327- 70 0.98 68 1.54
68 0.104 0.635 0.326- 70 0.98 67 1.54
69 0.439 0.483 0.313- 65 0.98 66 1.00
70 0.152 0.534 0.322- 68 0.98 67 0.98
71 0.598 0.378 0.385-
72 0.340 0.508 0.398-
73 0.478 0.406 0.413-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660979240 0.663047550 0.000578280
0.411117430 0.913024710 0.000463890
0.411054440 0.663105600 0.000415090
0.160858170 0.913130800 0.000648280
0.911094080 0.412842400 0.000610640
0.911328110 0.162677870 0.000935450
0.661230110 0.412816300 0.000562130
0.161152920 0.163148170 0.000771210
0.910973810 0.913010890 0.000818760
0.910702300 0.663137700 0.000485060
0.661024440 0.912843270 0.000721950
0.160861900 0.663089860 0.000358740
0.661210960 0.162603720 0.000809440
0.411207540 0.412760110 0.000470490
0.411143640 0.162798730 0.000940710
0.161081000 0.412827910 0.000577650
0.744597980 0.745911350 0.079730860
0.744997230 0.495720760 0.079490910
0.494648940 0.746309190 0.079441880
0.994752070 0.495935890 0.079485400
0.494749280 0.995948670 0.079892890
0.245114660 0.246543050 0.080133900
0.244620560 0.996709850 0.079513580
0.995317790 0.246050890 0.079920280
0.494783540 0.495862930 0.079234830
0.244518890 0.746055830 0.079256580
0.244769000 0.495837810 0.079312230
0.994571380 0.745797540 0.079502480
0.744878630 0.245683160 0.079708230
0.744509810 0.995916740 0.079952210
0.494609910 0.246088630 0.079854880
0.994805990 0.995809700 0.080034650
0.328847900 0.329433760 0.157966150
0.077932580 0.578832970 0.156737500
0.078666220 0.329002350 0.157769030
0.828178820 0.578509710 0.157191080
0.578066950 0.079105660 0.157821460
0.578009340 0.829312830 0.157515100
0.327985850 0.079563990 0.157703760
0.827900720 0.829610890 0.157396010
0.578868930 0.578938970 0.156705750
0.578794100 0.328642300 0.157011600
0.328523310 0.579224580 0.156338610
0.829461170 0.327911540 0.157166430
0.327032850 0.831127190 0.156577570
0.078121500 0.079417420 0.157726720
0.077937960 0.829531010 0.157228500
0.828266660 0.079069590 0.157763990
0.411548450 0.411988580 0.235449930
0.411709380 0.161147830 0.237084160
0.159611590 0.412777080 0.236307440
0.662069560 0.161705580 0.236790230
0.160658210 0.664145750 0.234551670
0.911109700 0.912491190 0.236976970
0.909691090 0.663232550 0.235618980
0.661250650 0.912508460 0.236944050
0.161418430 0.161826940 0.237023540
0.911167710 0.412161580 0.236616370
0.911691970 0.161898150 0.236997800
0.664186990 0.411850380 0.235204170
0.411360350 0.912932240 0.236659960
0.411900980 0.666452050 0.233967080
0.161481760 0.912892310 0.236660200
0.661600170 0.662561810 0.236520390
0.535384950 0.411627370 0.319574460
0.451504510 0.561076290 0.301621100
0.250136890 0.505814730 0.327139970
0.103642440 0.635408650 0.326044570
0.438691250 0.483219820 0.312921700
0.152091940 0.534444210 0.322120080
0.598382860 0.377527950 0.384823790
0.340259930 0.508119970 0.397804280
0.477751710 0.406225630 0.413105710
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
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006551 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)
0.66097924 0.66304755 0.00057828
0.41111743 0.91302471 0.00046389
0.41105444 0.66310560 0.00041509
0.16085817 0.91313080 0.00064828
0.91109408 0.41284240 0.00061064
0.91132811 0.16267787 0.00093545
0.66123011 0.41281630 0.00056213
0.16115292 0.16314817 0.00077121
0.91097381 0.91301089 0.00081876
0.91070230 0.66313770 0.00048506
0.66102444 0.91284327 0.00072195
0.16086190 0.66308986 0.00035874
0.66121096 0.16260372 0.00080944
0.41120754 0.41276011 0.00047049
0.41114364 0.16279873 0.00094071
0.16108100 0.41282791 0.00057765
0.74459798 0.74591135 0.07973086
0.74499723 0.49572076 0.07949091
0.49464894 0.74630919 0.07944188
0.99475207 0.49593589 0.07948540
0.49474928 0.99594867 0.07989289
0.24511466 0.24654305 0.08013390
0.24462056 0.99670985 0.07951358
0.99531779 0.24605089 0.07992028
0.49478354 0.49586293 0.07923483
0.24451889 0.74605583 0.07925658
0.24476900 0.49583781 0.07931223
0.99457138 0.74579754 0.07950248
0.74487863 0.24568316 0.07970823
0.74450981 0.99591674 0.07995221
0.49460991 0.24608863 0.07985488
0.99480599 0.99580970 0.08003465
0.32884790 0.32943376 0.15796615
0.07793258 0.57883297 0.15673750
0.07866622 0.32900235 0.15776903
0.82817882 0.57850971 0.15719108
0.57806695 0.07910566 0.15782146
0.57800934 0.82931283 0.15751510
0.32798585 0.07956399 0.15770376
0.82790072 0.82961089 0.15739601
0.57886893 0.57893897 0.15670575
0.57879410 0.32864230 0.15701160
0.32852331 0.57922458 0.15633861
0.82946117 0.32791154 0.15716643
0.32703285 0.83112719 0.15657757
0.07812150 0.07941742 0.15772672
0.07793796 0.82953101 0.15722850
0.82826666 0.07906959 0.15776399
0.41154845 0.41198858 0.23544993
0.41170938 0.16114783 0.23708416
0.15961159 0.41277708 0.23630744
0.66206956 0.16170558 0.23679023
0.16065821 0.66414575 0.23455167
0.91110970 0.91249119 0.23697697
0.90969109 0.66323255 0.23561898
0.66125065 0.91250846 0.23694405
0.16141843 0.16182694 0.23702354
0.91116771 0.41216158 0.23661637
0.91169197 0.16189815 0.23699780
0.66418699 0.41185038 0.23520417
0.41136035 0.91293224 0.23665996
0.41190098 0.66645205 0.23396708
0.16148176 0.91289231 0.23666020
0.66160017 0.66256181 0.23652039
0.53538495 0.41162737 0.31957446
0.45150451 0.56107629 0.30162110
0.25013689 0.50581473 0.32713997
0.10364244 0.63540865 0.32604457
0.43869125 0.48321982 0.31292170
0.15209194 0.53444421 0.32212008
0.59838286 0.37752795 0.38482379
0.34025993 0.50811997 0.39780428
0.47775171 0.40622563 0.41310571
position of ions in cartesian coordinates (Angst):
11.00378068 6.36627525 0.01680043
9.61932371 8.76644008 0.01347712
8.23321142 6.36683262 0.01205937
6.84531263 8.76745871 0.01883410
12.38977913 3.96392137 0.01774056
11.00559940 1.56195751 0.02717708
9.61941780 3.96367077 0.01633123
2.69108979 1.56647311 0.02240551
15.16110438 8.76630739 0.02378695
13.77293482 6.36714083 0.01409216
12.38901173 8.76469798 0.02097439
5.45926470 6.36668149 0.01042226
8.23216473 1.56124555 0.02351618
6.84713129 3.96313126 0.01366887
5.46077459 1.56311795 0.02732989
4.07437940 3.96378225 0.01678213
12.39020450 7.16189505 2.31637377
11.00771209 4.75968097 2.30940264
9.62125010 7.16571493 2.30797820
13.77791138 4.76174655 2.30924256
11.00622636 9.56263751 2.32108113
4.08426043 2.36719209 2.32808305
8.23729403 9.56994600 2.31006126
12.39895863 2.36246660 2.32187687
8.23440625 4.76104602 2.30196290
6.84667896 7.16328228 2.30259479
5.46238100 4.76080483 2.30421155
15.16100348 7.16080230 2.30973878
9.62032642 2.35893583 2.31571631
13.77511918 9.56233093 2.32280452
6.84787005 2.36282896 2.31997685
16.54953432 9.56130318 2.32519960
5.47210287 3.16307027 4.58929761
4.07276189 5.55768589 4.55360237
2.69597230 3.15892807 4.58357080
12.38887434 5.55458210 4.56677996
6.84748821 0.75953588 4.58509402
11.00558492 7.96267741 4.57619352
4.07740500 0.76393655 4.58167455
13.77775774 7.96553924 4.57273367
9.62718030 5.55870365 4.55267996
8.23884377 3.15547104 4.56156564
6.85320692 5.56144595 4.54201365
11.01391337 3.14845462 4.56606382
8.23309169 7.98009805 4.54895602
1.30637164 0.76252926 4.58234160
5.46255342 7.96477227 4.56786710
9.62122722 0.75918955 4.58342438
6.84663399 3.95572339 6.84038829
5.45789522 1.54726677 6.88786661
4.05780643 3.96329420 6.86530102
8.23670515 1.55262203 6.87932723
5.46285968 6.37681966 6.81429167
15.15973005 8.76131747 6.88475248
13.76224943 6.36805154 6.84529960
12.38966369 8.76148329 6.88379608
2.68670930 1.55378727 6.88610545
12.38682137 3.95738445 6.87427618
11.00531114 1.55447100 6.88535764
9.64684590 3.95439646 6.83324837
9.62150433 8.76555222 6.87554258
8.26114780 6.39896368 6.79730792
6.85090425 8.76516884 6.87554955
11.00797220 6.36161140 6.87148773
8.21759443 3.95225522 9.28440876
8.11608296 5.38719448 8.76282036
5.57720080 4.85659859 9.50420507
4.67142893 6.10089935 9.47238106
7.54243024 4.63965274 9.09113004
4.64889240 5.13148559 9.35836516
8.72701750 3.62484839 11.18005916
6.58916484 4.87873244 11.55717369
7.54867623 3.90039021 12.00171714
--------------------------------------------------------------------------------------------------------
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 4613 (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) : 0.4223752E+04 (-0.2538347E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14410.514386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004064 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634522
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -403178.68128386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67349204
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00164150
eigenvalues EBANDS = 2466.47194053
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.75185098 eV
energy without entropy = 4223.75020948 energy(sigma->0) = 4223.75130381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4328214E+04 (-0.3923455E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14410.514386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004064 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634522
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -403178.68128386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67349204
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00257668
eigenvalues EBANDS = -1861.74256607
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.46172045 eV
energy without entropy = -104.46429713 energy(sigma->0) = -104.46257934
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10264
total energy-change (2. order) :-0.3228423E+03 (-0.3015196E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14410.514386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004064 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634522
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -403178.68128386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67349204
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01023812
eigenvalues EBANDS = -2184.59253719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.30403013 eV
energy without entropy = -427.31426825 energy(sigma->0) = -427.30744284
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10696
total energy-change (2. order) :-0.8384242E+01 (-0.8287247E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14410.514386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004064 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634522
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -403178.68128386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67349204
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01233637
eigenvalues EBANDS = -2192.97887765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.68827233 eV
energy without entropy = -435.70060870 energy(sigma->0) = -435.69238446
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11240
total energy-change (2. order) :-0.2994727E+00 (-0.2986967E+00)
number of electron 674.0000009 magnetization 69.8757534
augmentation part 188.3536202 magnetization 53.5966527
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14410.514386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004064 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99596E+01 rms(broyden)= 0.99592E+01
rms(prec ) = 0.10035E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634522
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -403178.68128386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67349204
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01240062
eigenvalues EBANDS = -2193.27841458
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.98774501 eV
energy without entropy = -436.00014563 energy(sigma->0) = -435.99187855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9705
total energy-change (2. order) : 0.4706926E+02 (-0.1112331E+02)
number of electron 674.0000009 magnetization 67.1768111
augmentation part 199.3300158 magnetization 50.3752827
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.792622 electrons x Angstroem
Tr[quadrupol] -14397.583370
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018379 eV
added-field ion interaction 9.048735 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73108E+01 rms(broyden)= 0.73101E+01
rms(prec ) = 0.78360E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8994
0.8994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.68263696
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402346.26256322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07343994
PAW double counting = 52082.16764518 -50374.13503722
entropy T*S EENTRO = 0.01332213
eigenvalues EBANDS = -2902.23572250
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.91848687 eV
energy without entropy = -388.93180901 energy(sigma->0) = -388.92292758
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11303
total energy-change (2. order) :-0.4123239E+03 (-0.4397032E+02)
number of electron 674.0000008 magnetization 65.6474974
augmentation part 181.4152585 magnetization 47.5005053
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -6.456340 electrons x Angstroem
Tr[quadrupol] -14404.213925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.219469 eV
added-field ion interaction -343.391894 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14890E+02 rms(broyden)= 0.14890E+02
rms(prec ) = 0.20110E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6014
1.0550 0.1478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.04091859
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -403152.41396192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.27269887
PAW double counting = 55988.31974290 -54312.96307715
entropy T*S EENTRO = -0.00600337
eigenvalues EBANDS = -2114.27047020
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -801.24236043 eV
energy without entropy = -801.23635706 energy(sigma->0) = -801.24035931
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10030
total energy-change (2. order) : 0.3035408E+03 (-0.1159192E+02)
number of electron 674.0000009 magnetization 62.7991667
augmentation part 195.9243507 magnetization 50.7048086
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 2.425559 electrons x Angstroem
Tr[quadrupol] -14412.449227
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.172116 eV
added-field ion interaction 107.296890 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91311E+01 rms(broyden)= 0.91307E+01
rms(prec ) = 0.10279E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6259
1.3928 0.3253 0.1596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1460.77705551
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402874.89659734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.35535457
PAW double counting = 57927.86035429 -56276.93524030
entropy T*S EENTRO = -0.01418323
eigenvalues EBANDS = -2515.62609712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.70156176 eV
energy without entropy = -497.68737853 energy(sigma->0) = -497.69683401
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10177
total energy-change (2. order) : 0.7930782E+02 (-0.6657278E+01)
number of electron 674.0000009 magnetization 60.2869160
augmentation part 200.6552835 magnetization 49.3014268
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.261962 electrons x Angstroem
Tr[quadrupol] -14389.518856
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002008 eV
added-field ion interaction -9.243369 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57334E+01 rms(broyden)= 0.57332E+01
rms(prec ) = 0.76101E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7106
1.6923 0.6532 0.3766 0.1204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.40690532
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402245.99002776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.97704803
PAW double counting = 60730.22727590 -59109.42506853
entropy T*S EENTRO = -0.02205457
eigenvalues EBANDS = -2923.34561516
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.39374491 eV
energy without entropy = -418.37169035 energy(sigma->0) = -418.38639339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10326
total energy-change (2. order) : 0.1892259E+02 (-0.4147594E+01)
number of electron 674.0000009 magnetization 58.4901218
augmentation part 199.6019414 magnetization 44.1978025
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -2.765105 electrons x Angstroem
Tr[quadrupol] -14420.041294
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.223677 eV
added-field ion interaction -97.567002 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44902E+01 rms(broyden)= 0.44898E+01
rms(prec ) = 0.65857E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6966
1.8076 0.6031 0.6031 0.3451 0.1243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1255.86160290
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402998.99815470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.55026888
PAW double counting = 61222.71852201 -59594.54399689
entropy T*S EENTRO = -0.00706166
eigenvalues EBANDS = -2071.83013052
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.47115814 eV
energy without entropy = -399.46409648 energy(sigma->0) = -399.46880425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10348
total energy-change (2. order) : 0.1084099E+02 (-0.2551703E+01)
number of electron 674.0000009 magnetization 56.8392710
augmentation part 199.2762635 magnetization 40.3004593
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -1.169916 electrons x Angstroem
Tr[quadrupol] -14434.258945
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.040041 eV
added-field ion interaction -55.242922 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45251E+01 rms(broyden)= 0.45249E+01
rms(prec ) = 0.56505E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6701
2.0916 0.6959 0.4474 0.4474 0.1258 0.2123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.36931814
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -403261.52309982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.04215770
PAW double counting = 61665.96018514 -60038.95586261
entropy T*S EENTRO = -0.01549215
eigenvalues EBANDS = -1843.28516473
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.63016649 eV
energy without entropy = -388.61467434 energy(sigma->0) = -388.62500244
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10003
total energy-change (2. order) : 0.1435596E+02 (-0.7951035E+00)
number of electron 674.0000009 magnetization 55.7656881
augmentation part 200.3782975 magnetization 39.2161420
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.427029 electrons x Angstroem
Tr[quadrupol] -14426.820219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005335 eV
added-field ion interaction -20.164098 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30364E+01 rms(broyden)= 0.30357E+01
rms(prec ) = 0.38831E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6384
2.0794 0.5725 0.5725 0.4243 0.4243 0.1250 0.2705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.48284829
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -403069.52101606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.01271358
PAW double counting = 62342.92841371 -60724.66274971
entropy T*S EENTRO = 0.00238253
eigenvalues EBANDS = -2046.29458934
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.27420516 eV
energy without entropy = -374.27658769 energy(sigma->0) = -374.27499934
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10151
total energy-change (2. order) : 0.3903981E-01 (-0.3622472E+00)
number of electron 674.0000009 magnetization 55.1070932
augmentation part 200.8222125 magnetization 39.3183704
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.060926 electrons x Angstroem
Tr[quadrupol] -14420.428487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000109 eV
added-field ion interaction -1.786221 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23831E+01 rms(broyden)= 0.23830E+01
rms(prec ) = 0.30430E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6020
2.0830 0.4920 0.4920 0.5403 0.4274 0.4274 0.1252 0.2282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.86595140
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402922.60108675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.40594290
PAW double counting = 62273.88892767 -60656.11502571
entropy T*S EENTRO = -0.00365286
eigenvalues EBANDS = -2208.45401385
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.23516535 eV
energy without entropy = -374.23151248 energy(sigma->0) = -374.23394773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10120
total energy-change (2. order) : 0.1555619E+01 (-0.1371232E+00)
number of electron 674.0000009 magnetization 53.6922335
augmentation part 200.9389866 magnetization 37.8662084
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.015583 electrons x Angstroem
Tr[quadrupol] -14417.295257
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.596332 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15924E+01 rms(broyden)= 0.15924E+01
rms(prec ) = 0.19202E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6175
2.0993 0.6985 0.6985 0.4983 0.4983 0.4963 0.1252 0.2466 0.1967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.24860663
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402852.69639468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.15120588
PAW double counting = 62262.50790345 -60644.79981665
entropy T*S EENTRO = -0.01568992
eigenvalues EBANDS = -2277.85315296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.67954641 eV
energy without entropy = -372.66385649 energy(sigma->0) = -372.67431643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10443
total energy-change (2. order) :-0.3322426E+01 (-0.1398657E+00)
number of electron 674.0000009 magnetization 51.9707452
augmentation part 201.0842805 magnetization 36.3780871
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.196449 electrons x Angstroem
Tr[quadrupol] -14411.230828
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001129 eV
added-field ion interaction 5.759462 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11737E+01 rms(broyden)= 0.11736E+01
rms(prec ) = 0.12211E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6272
2.0930 0.9000 0.9000 0.5494 0.5494 0.1252 0.3477 0.3477 0.2537 0.2064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.41061404
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402734.51353008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.75005666
PAW double counting = 62285.67073376 -60668.23109677
entropy T*S EENTRO = -0.00914438
eigenvalues EBANDS = -2400.85739745
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.00197238 eV
energy without entropy = -375.99282800 energy(sigma->0) = -375.99892425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10388
total energy-change (2. order) :-0.4911203E+01 (-0.1085733E+00)
number of electron 674.0000009 magnetization 48.9639902
augmentation part 201.1246294 magnetization 33.4754853
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.363478 electrons x Angstroem
Tr[quadrupol] -14408.231221
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003865 eV
added-field ion interaction 19.332208 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11891E+01 rms(broyden)= 0.11890E+01
rms(prec ) = 0.13763E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6605
2.0112 1.1482 1.1482 0.6314 0.6314 0.3940 0.3940 0.1252 0.3332 0.2593
0.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.98062438
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402672.99698196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.61563930
PAW double counting = 62267.48987778 -60649.22554117
entropy T*S EENTRO = -0.00752030
eigenvalues EBANDS = -2478.54706572
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.91317584 eV
energy without entropy = -380.90565554 energy(sigma->0) = -380.91066907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11450
total energy-change (2. order) :-0.6565080E+01 (-0.2303385E+00)
number of electron 674.0000009 magnetization 46.3825121
augmentation part 200.7542033 magnetization 31.7991384
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.505387 electrons x Angstroem
Tr[quadrupol] -14407.773341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007472 eV
added-field ion interaction 34.419304 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10583E+01 rms(broyden)= 0.10582E+01
rms(prec ) = 0.11660E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6747
1.7911 1.7911 0.9552 0.6680 0.6680 0.6516 0.3794 0.3794 0.1252 0.2650
0.2343 0.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.06411341
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402674.32322422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.87062763
PAW double counting = 62191.02273286 -60570.07445176
entropy T*S EENTRO = -0.00116260
eigenvalues EBANDS = -2497.81468303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.47825588 eV
energy without entropy = -387.47709327 energy(sigma->0) = -387.47786834
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10862
total energy-change (2. order) :-0.3582982E+01 (-0.1211988E+00)
number of electron 674.0000009 magnetization 44.6687817
augmentation part 200.5585038 magnetization 30.5027273
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.622486 electrons x Angstroem
Tr[quadrupol] -14407.498379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011336 eV
added-field ion interaction 42.394310 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71617E+00 rms(broyden)= 0.71615E+00
rms(prec ) = 0.75543E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6775
1.9571 1.9571 0.8150 0.8150 0.6626 0.6626 0.4006 0.4006 0.1252 0.3330
0.2454 0.2454 0.1875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.03525515
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402678.29942883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.57616013
PAW double counting = 62158.05956261 -60535.79921675
entropy T*S EENTRO = -0.00769770
eigenvalues EBANDS = -2504.40366437
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.06123791 eV
energy without entropy = -391.05354022 energy(sigma->0) = -391.05867201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10275
total energy-change (2. order) :-0.2735721E+01 (-0.3808992E-01)
number of electron 674.0000009 magnetization 42.4429133
augmentation part 200.5414422 magnetization 28.7697395
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.639769 electrons x Angstroem
Tr[quadrupol] -14406.889857
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011974 eV
added-field ion interaction 43.571336 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69481E+00 rms(broyden)= 0.69480E+00
rms(prec ) = 0.77428E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6874
2.0794 2.0794 0.7016 0.7016 0.7531 0.7531 0.5460 0.4525 0.4525 0.1252
0.3068 0.2586 0.2269 0.1873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.21164328
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402669.23303749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.49209345
PAW double counting = 62166.61003041 -60544.45230335
entropy T*S EENTRO = -0.01113459
eigenvalues EBANDS = -2515.19204267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.79695913 eV
energy without entropy = -393.78582453 energy(sigma->0) = -393.79324759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11172
total energy-change (2. order) :-0.2948892E+01 (-0.6044610E-01)
number of electron 674.0000009 magnetization 38.9419534
augmentation part 200.5182204 magnetization 26.0745596
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.613522 electrons x Angstroem
Tr[quadrupol] -14406.729739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011012 eV
added-field ion interaction 41.783831 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74039E+00 rms(broyden)= 0.74038E+00
rms(prec ) = 0.86292E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7206
2.2684 2.2684 1.0177 1.0177 0.6546 0.6546 0.7073 0.4075 0.4075 0.1252
0.3589 0.2685 0.1873 0.2437 0.2220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.42510107
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402670.18493471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.35647397
PAW double counting = 62158.85879517 -60536.75189408
entropy T*S EENTRO = -0.01309527
eigenvalues EBANDS = -2513.21408930
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.74585129 eV
energy without entropy = -396.73275603 energy(sigma->0) = -396.74148621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12071
total energy-change (2. order) :-0.3411984E+01 (-0.1147340E+00)
number of electron 674.0000009 magnetization 34.7913652
augmentation part 200.4617372 magnetization 23.1530402
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.548203 electrons x Angstroem
Tr[quadrupol] -14407.264223
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008792 eV
added-field ion interaction 34.064039 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68725E+00 rms(broyden)= 0.68724E+00
rms(prec ) = 0.80251E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7551
2.5241 2.5241 1.1971 1.1971 0.6448 0.6448 0.6502 0.5758 0.4000 0.4000
0.1252 0.3166 0.2492 0.2400 0.1873 0.2048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.70752834
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402690.15250047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.87454617
PAW double counting = 62111.40936111 -60488.96801659
entropy T*S EENTRO = -0.01863018
eigenvalues EBANDS = -2486.78791534
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.15783512 eV
energy without entropy = -400.13920494 energy(sigma->0) = -400.15162506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12438
total energy-change (2. order) :-0.3271946E+01 (-0.1381256E+00)
number of electron 674.0000009 magnetization 28.7208715
augmentation part 200.3052738 magnetization 18.5406953
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.403244 electrons x Angstroem
Tr[quadrupol] -14408.661842
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004757 eV
added-field ion interaction 17.837863 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54193E+00 rms(broyden)= 0.54191E+00
rms(prec ) = 0.61539E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8555
4.2148 2.3167 1.3615 1.3615 0.6552 0.6552 0.7336 0.7336 0.4097 0.4097
0.3947 0.1252 0.2980 0.2562 0.2320 0.1876 0.1981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.48538770
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402731.59704245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.45015676
PAW double counting = 62030.15716451 -60407.02674962
entropy T*S EENTRO = -0.01584428
eigenvalues EBANDS = -2430.66064570
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.42978125 eV
energy without entropy = -403.41393696 energy(sigma->0) = -403.42449982
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13114
total energy-change (2. order) :-0.4492136E+01 (-0.2208546E+00)
number of electron 674.0000009 magnetization 25.5297809
augmentation part 200.0727154 magnetization 17.7041928
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.071443 electrons x Angstroem
Tr[quadrupol] -14411.703143
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000149 eV
added-field ion interaction 3.160329 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63086E+00 rms(broyden)= 0.63084E+00
rms(prec ) = 0.74054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8764
4.9782 2.3717 1.4151 1.4151 0.6618 0.6618 0.7214 0.7214 0.4609 0.4088
0.4088 0.1252 0.2985 0.2696 0.2350 0.2350 0.1873 0.1997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.81246119
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402797.70131271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.02685181
PAW double counting = 61913.42952532 -60289.69600274
entropy T*S EENTRO = -0.02365547
eigenvalues EBANDS = -2351.54757695
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.92191770 eV
energy without entropy = -407.89826223 energy(sigma->0) = -407.91403254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11825
total energy-change (2. order) :-0.1720380E+01 (-0.6188185E-01)
number of electron 674.0000009 magnetization 24.4670292
augmentation part 199.9538316 magnetization 18.1011062
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.161587 electrons x Angstroem
Tr[quadrupol] -14413.895418
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000764 eV
added-field ion interaction -6.183717 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63233E+00 rms(broyden)= 0.63232E+00
rms(prec ) = 0.75644E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8354
5.0116 2.3837 1.4206 1.4206 0.6627 0.6627 0.7162 0.7162 0.4641 0.4087
0.4087 0.1252 0.2962 0.2708 0.2333 0.2333 0.1873 0.2002 0.0508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.46780088
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402840.05429638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.68150618
PAW double counting = 61838.98541844 -60214.95294916
entropy T*S EENTRO = -0.02245623
eigenvalues EBANDS = -2300.52511325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.64229767 eV
energy without entropy = -409.61984144 energy(sigma->0) = -409.63481226
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10667
total energy-change (2. order) :-0.4067238E+00 (-0.9541786E-02)
number of electron 674.0000009 magnetization 24.2926005
augmentation part 199.6220156 magnetization 17.6887465
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.254113 electrons x Angstroem
Tr[quadrupol] -14414.892667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001889 eV
added-field ion interaction -8.966412 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76191E+00 rms(broyden)= 0.76124E+00
rms(prec ) = 0.90889E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7961
5.0109 2.3880 1.4199 1.4199 0.6627 0.6627 0.7147 0.7147 0.4643 0.4086
0.4086 0.1252 0.2954 0.2711 0.2329 0.2329 0.1873 0.2002 0.0508 0.0508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.68397998
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402856.76399655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.39549283
PAW double counting = 61809.81522414 -60185.67987118
entropy T*S EENTRO = -0.02796013
eigenvalues EBANDS = -2281.24968245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.04902151 eV
energy without entropy = -410.02106138 energy(sigma->0) = -410.03970147
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10576
total energy-change (2. order) : 0.3621141E+00 (-0.3786650E-02)
number of electron 674.0000009 magnetization 21.6761746
augmentation part 199.9076682 magnetization 15.7386492
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.197059 electrons x Angstroem
Tr[quadrupol] -14414.287826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001136 eV
added-field ion interaction -15.184551 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58705E+00 rms(broyden)= 0.58667E+00
rms(prec ) = 0.69384E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8182
5.2380 2.3936 1.4491 1.4491 0.6567 0.6567 0.7117 0.7117 0.5472 0.5472
0.4068 0.4068 0.4024 0.1252 0.3017 0.2573 0.2303 0.2240 0.1874 0.1982
0.0815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.46659469
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402849.89218024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.75963641
PAW double counting = 61793.47984075 -60169.27835367
entropy T*S EENTRO = -0.02484757
eigenvalues EBANDS = -2281.97538962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.68690740 eV
energy without entropy = -409.66205982 energy(sigma->0) = -409.67862487
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12956
total energy-change (2. order) :-0.1787275E+01 (-0.2842615E-01)
number of electron 674.0000009 magnetization 19.6182578
augmentation part 199.5539093 magnetization 14.1623822
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.380669 electrons x Angstroem
Tr[quadrupol] -14416.107180
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004239 eV
added-field ion interaction -16.839238 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83931E+00 rms(broyden)= 0.83870E+00
rms(prec ) = 0.10056E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8337
5.5021 2.3889 1.4797 1.4797 0.8512 0.8512 0.6523 0.6523 0.7299 0.7299
0.4077 0.4077 0.4109 0.1252 0.3007 0.2654 0.2373 0.2373 0.1874 0.1991
0.1610 0.0843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.80880430
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402871.27588806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.38892499
PAW double counting = 61742.24667291 -60118.10483670
entropy T*S EENTRO = -0.01684669
eigenvalues EBANDS = -2259.29880508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.47418248 eV
energy without entropy = -411.45733579 energy(sigma->0) = -411.46856692
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12275
total energy-change (2. order) :-0.2664051E+00 (-0.1587030E-01)
number of electron 674.0000009 magnetization 17.6541450
augmentation part 199.5788150 magnetization 13.0612670
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.421653 electrons x Angstroem
Tr[quadrupol] -14416.889329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005201 eV
added-field ion interaction -11.103931 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83796E+00 rms(broyden)= 0.83793E+00
rms(prec ) = 0.10222E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8567
5.8652 2.4209 1.5181 1.5181 1.1298 1.1298 0.6578 0.6578 0.7278 0.7278
0.4503 0.4075 0.4075 0.1252 0.2853 0.2853 0.2514 0.2514 0.2281 0.1867
0.1940 0.1940 0.0840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.54314953
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402866.88200090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.20632332
PAW double counting = 61711.69334916 -60087.67176146
entropy T*S EENTRO = -0.00943938
eigenvalues EBANDS = -2269.39799968
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.74058757 eV
energy without entropy = -411.73114818 energy(sigma->0) = -411.73744111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11887
total energy-change (2. order) :-0.3511018E+00 (-0.1151522E-01)
number of electron 674.0000009 magnetization 16.9339955
augmentation part 199.9734190 magnetization 14.0291543
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.356049 electrons x Angstroem
Tr[quadrupol] -14416.365193
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003709 eV
added-field ion interaction -24.248684 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60029E+00 rms(broyden)= 0.59895E+00
rms(prec ) = 0.68187E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8363
5.9040 2.4210 1.5194 1.5194 1.2020 1.2020 0.6588 0.6588 0.7272 0.7272
0.4079 0.4079 0.4417 0.1252 0.2582 0.2582 0.2928 0.2672 0.2279 0.2279
0.1874 0.1997 0.1455 0.0846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.39988896
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402860.07070102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.78008338
PAW double counting = 61687.76859706 -60063.68670747
entropy T*S EENTRO = -0.00486236
eigenvalues EBANDS = -2263.05577978
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.09168939 eV
energy without entropy = -412.08682703 energy(sigma->0) = -412.09006860
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10642
total energy-change (2. order) :-0.7712028E+00 (-0.2008518E-02)
number of electron 674.0000009 magnetization 15.2425099
augmentation part 199.9608405 magnetization 12.5934369
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.314343 electrons x Angstroem
Tr[quadrupol] -14416.188927
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002891 eV
added-field ion interaction -27.973427 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55185E+00 rms(broyden)= 0.55180E+00
rms(prec ) = 0.60906E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8566
6.0688 2.3699 1.4756 1.4756 1.5161 1.5161 0.6618 0.6618 0.7347 0.7347
0.4685 0.4685 0.4047 0.4047 0.4073 0.1252 0.2981 0.2706 0.2399 0.2399
0.2267 0.1877 0.1976 0.1755 0.0844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.67596369
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402859.00742050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.01803197
PAW double counting = 61683.30574559 -60059.19624793
entropy T*S EENTRO = -0.00401478
eigenvalues EBANDS = -2260.43274211
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.86289222 eV
energy without entropy = -412.85887744 energy(sigma->0) = -412.86155396
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11586
total energy-change (2. order) :-0.5887650E+00 (-0.4574348E-02)
number of electron 674.0000009 magnetization 8.2752674
augmentation part 199.9682936 magnetization 6.1475412
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.301290 electrons x Angstroem
Tr[quadrupol] -14416.283962
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002656 eV
added-field ion interaction -29.508645 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53804E+00 rms(broyden)= 0.53804E+00
rms(prec ) = 0.59837E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0486
9.7793 2.2692 2.2692 2.0484 1.4612 1.4612 0.8332 0.8332 0.6592 0.6592
0.7065 0.7065 0.4546 0.4060 0.4060 0.3256 0.3121 0.1252 0.2501 0.2487
0.2319 0.1979 0.1876 0.1788 0.1681 0.0844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.14098115
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402852.48638446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.48920177
PAW double counting = 61684.62988452 -60060.60265612
entropy T*S EENTRO = 0.00523722
eigenvalues EBANDS = -2265.40571309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.45165717 eV
energy without entropy = -413.45689439 energy(sigma->0) = -413.45340291
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14999
total energy-change (2. order) :-0.7229445E+00 (-0.2905572E-01)
number of electron 674.0000009 magnetization 5.7607158
augmentation part 200.0755610 magnetization 4.6081994
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.365972 electrons x Angstroem
Tr[quadrupol] -14416.725175
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003918 eV
added-field ion interaction -35.843621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60223E+00 rms(broyden)= 0.60223E+00
rms(prec ) = 0.75375E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1582
13.3750 2.2632 2.2632 2.0843 1.4673 1.4673 0.8367 0.8367 0.8182 0.6578
0.6578 0.5530 0.5530 0.4026 0.4026 0.3350 0.3350 0.1252 0.3005 0.2539
0.2409 0.2330 0.1875 0.1982 0.1734 0.1659 0.0844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.80474244
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402827.55230571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.93982969
PAW double counting = 61702.18802056 -60078.89021753
entropy T*S EENTRO = 0.00534022
eigenvalues EBANDS = -2283.44780319
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.17460168 eV
energy without entropy = -414.17994190 energy(sigma->0) = -414.17638175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13064
total energy-change (2. order) : 0.2572269E+00 (-0.9088412E-02)
number of electron 674.0000009 magnetization 5.2336222
augmentation part 200.0698843 magnetization 4.5848630
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.490860 electrons x Angstroem
Tr[quadrupol] -14418.911617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007049 eV
added-field ion interaction -29.036349 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43234E+00 rms(broyden)= 0.43234E+00
rms(prec ) = 0.52129E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2197
15.3318 2.2347 2.2347 2.0622 1.6075 1.6075 0.9201 0.9201 0.6562 0.6562
0.6340 0.6340 0.6131 0.6131 0.4046 0.4046 0.1252 0.3378 0.3279 0.2920
0.2543 0.2393 0.2332 0.1875 0.1982 0.1724 0.1655 0.0844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.60888375
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402840.68252569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.06601147
PAW double counting = 61705.31886756 -60082.18116431
entropy T*S EENTRO = 0.00138581
eigenvalues EBANDS = -2276.82662524
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.91737481 eV
energy without entropy = -413.91876061 energy(sigma->0) = -413.91783674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12909
total energy-change (2. order) :-0.6117622E+00 (-0.8168818E-02)
number of electron 674.0000009 magnetization 4.0732714
augmentation part 200.0457783 magnetization 3.4557931
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.556493 electrons x Angstroem
Tr[quadrupol] -14420.988898
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009060 eV
added-field ion interaction -21.296270 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32088E+00 rms(broyden)= 0.32087E+00
rms(prec ) = 0.34653E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2834
17.6412 2.1333 2.1333 1.9456 1.8477 1.8477 1.0171 1.0171 0.6574 0.6574
0.7431 0.7431 0.5660 0.5660 0.4038 0.4038 0.3435 0.3435 0.1252 0.3052
0.2517 0.2517 0.2329 0.2329 0.1983 0.1875 0.1722 0.1657 0.0844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.34695205
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402863.43583144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.33602241
PAW double counting = 61713.25734920 -60090.29894149
entropy T*S EENTRO = 0.00393238
eigenvalues EBANDS = -2261.51641193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.52913698 eV
energy without entropy = -414.53306936 energy(sigma->0) = -414.53044777
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12442
total energy-change (2. order) :-0.9228636E+00 (-0.6165529E-02)
number of electron 674.0000009 magnetization 3.5239298
augmentation part 200.0599720 magnetization 3.0693827
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.580145 electrons x Angstroem
Tr[quadrupol] -14421.869464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009846 eV
added-field ion interaction -36.048797 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35810E+00 rms(broyden)= 0.35809E+00
rms(prec ) = 0.45402E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2984
18.8415 2.0760 2.0760 2.0027 2.0027 1.8457 1.0772 1.0772 0.7733 0.7733
0.6577 0.6577 0.5126 0.5126 0.4602 0.4016 0.4016 0.3321 0.3321 0.1252
0.2862 0.2547 0.2396 0.2332 0.1983 0.1876 0.1896 0.1724 0.1653 0.0844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.59363811
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402876.50199116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.32329861
PAW double counting = 61737.58324584 -60115.16938165
entropy T*S EENTRO = 0.00209815
eigenvalues EBANDS = -2233.06070038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.45200063 eV
energy without entropy = -415.45409878 energy(sigma->0) = -415.45270001
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11029
total energy-change (2. order) : 0.1764158E+00 (-0.2366737E-02)
number of electron 674.0000009 magnetization 3.0304356
augmentation part 200.0736534 magnetization 2.6766568
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.603522 electrons x Angstroem
Tr[quadrupol] -14421.918561
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010656 eV
added-field ion interaction -42.903441 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30524E+00 rms(broyden)= 0.30524E+00
rms(prec ) = 0.40292E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3330
20.0988 2.1454 2.1454 2.0809 2.0809 1.7851 1.1949 1.1949 0.8071 0.8071
0.6562 0.6562 0.6416 0.5470 0.5470 0.4044 0.4044 0.3570 0.3570 0.1252
0.3029 0.2811 0.2535 0.2389 0.2331 0.1982 0.1875 0.1718 0.1649 0.1691
0.0844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.73818477
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402877.90171710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.38562455
PAW double counting = 61749.19115884 -60127.08978932
entropy T*S EENTRO = 0.00222794
eigenvalues EBANDS = -2224.37906637
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.27558485 eV
energy without entropy = -415.27781279 energy(sigma->0) = -415.27632750
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11029
total energy-change (2. order) :-0.1373507E+00 (-0.2303332E-02)
number of electron 674.0000009 magnetization 2.3021816
augmentation part 200.0931056 magnetization 2.0348887
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.663494 electrons x Angstroem
Tr[quadrupol] -14421.775685
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012879 eV
added-field ion interaction -49.146341 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23401E+00 rms(broyden)= 0.23401E+00
rms(prec ) = 0.28822E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3611
21.4263 2.2059 2.2059 2.0752 2.0752 1.7249 1.3531 1.3531 0.8304 0.8304
0.6553 0.6553 0.7024 0.5800 0.5800 0.4046 0.4046 0.4476 0.1252 0.3329
0.3329 0.3026 0.2553 0.2553 0.2350 0.2350 0.1982 0.1875 0.1722 0.1658
0.1641 0.0844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.49306154
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402873.70571938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.09260504
PAW double counting = 61749.06004412 -60127.16497767
entropy T*S EENTRO = 0.00164804
eigenvalues EBANDS = -2221.96738914
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.41293560 eV
energy without entropy = -415.41458364 energy(sigma->0) = -415.41348495
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11346
total energy-change (2. order) :-0.4166486E+00 (-0.2673109E-02)
number of electron 674.0000009 magnetization 1.9155658
augmentation part 200.1220198 magnetization 1.7641037
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.720225 electrons x Angstroem
Tr[quadrupol] -14421.610423
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015175 eV
added-field ion interaction -55.497447 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19098E+00 rms(broyden)= 0.19098E+00
rms(prec ) = 0.22664E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3535
21.9447 2.1694 2.1694 2.1765 2.1765 1.4589 1.4589 1.4449 0.8631 0.8631
0.6559 0.6559 0.6391 0.6391 0.5890 0.5890 0.4038 0.4038 0.3556 0.3556
0.1252 0.3082 0.2823 0.2551 0.2401 0.2401 0.2323 0.1982 0.1875 0.1724
0.1653 0.1639 0.0844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.13965938
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402865.23942368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.52758531
PAW double counting = 61742.23558407 -60120.48468796
entropy T*S EENTRO = 0.00166108
eigenvalues EBANDS = -2223.78775420
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82958416 eV
energy without entropy = -415.83124524 energy(sigma->0) = -415.83013785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10487
total energy-change (2. order) :-0.2179640E+00 (-0.7439648E-03)
number of electron 674.0000009 magnetization 1.4348950
augmentation part 200.1454783 magnetization 1.3496121
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.709354 electrons x Angstroem
Tr[quadrupol] -14421.261338
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014721 eV
added-field ion interaction -54.659781 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16719E+00 rms(broyden)= 0.16719E+00
rms(prec ) = 0.19940E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3499
22.4361 2.3680 2.3680 2.1024 2.1024 1.4821 1.4821 1.2857 0.9226 0.9226
0.6569 0.6569 0.7047 0.7047 0.5160 0.5160 0.5094 0.4034 0.4034 0.3778
0.1252 0.3264 0.3054 0.2842 0.2533 0.2413 0.2339 0.2339 0.1982 0.1875
0.1724 0.1650 0.1642 0.0844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.97777989
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402851.75578183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.23106080
PAW double counting = 61746.64474524 -60125.01498396
entropy T*S EENTRO = 0.00137035
eigenvalues EBANDS = -2237.90953050
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04754819 eV
energy without entropy = -416.04891854 energy(sigma->0) = -416.04800497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10541
total energy-change (2. order) :-0.9539022E-01 (-0.5271435E-03)
number of electron 674.0000009 magnetization 1.0631117
augmentation part 200.1696198 magnetization 1.0672413
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.718296 electrons x Angstroem
Tr[quadrupol] -14421.751918
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015094 eV
added-field ion interaction -36.060750 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13741E+00 rms(broyden)= 0.13741E+00
rms(prec ) = 0.15575E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3453
22.7679 2.5341 2.5341 2.0821 2.0821 1.4769 1.4769 1.2269 1.0069 1.0069
0.7484 0.7484 0.6570 0.6570 0.5771 0.5439 0.5439 0.4042 0.4042 0.3756
0.3358 0.1252 0.3120 0.2948 0.2520 0.2520 0.2359 0.2345 0.1875 0.1982
0.2187 0.1724 0.1650 0.1640 0.0844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.57643743
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402837.21889360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.06222485
PAW double counting = 61750.60825410 -60129.08753074
entropy T*S EENTRO = 0.00132912
eigenvalues EBANDS = -2270.86255141
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14293841 eV
energy without entropy = -416.14426753 energy(sigma->0) = -416.14338145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11017
total energy-change (2. order) :-0.1508855E+00 (-0.5581887E-03)
number of electron 674.0000009 magnetization 0.7513436
augmentation part 200.1907477 magnetization 0.8217085
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.684303 electrons x Angstroem
Tr[quadrupol] -14421.607441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013699 eV
added-field ion interaction -26.187390 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12512E+00 rms(broyden)= 0.12512E+00
rms(prec ) = 0.14331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3374
22.9600 2.6636 2.6636 2.0954 2.0954 1.4828 1.4828 1.2351 1.0815 1.0815
0.7884 0.7884 0.6562 0.6562 0.5976 0.5531 0.5531 0.4043 0.4043 0.4125
0.3372 0.3372 0.1252 0.3051 0.2768 0.2539 0.2337 0.2375 0.2375 0.0844
0.1982 0.1875 0.1648 0.1642 0.1724 0.1761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.45119259
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402821.55524794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.83570150
PAW double counting = 61754.45019302 -60133.03095044
entropy T*S EENTRO = 0.00151998
eigenvalues EBANDS = -2296.22402449
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29382394 eV
energy without entropy = -416.29534392 energy(sigma->0) = -416.29433060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11864
total energy-change (2. order) :-0.1139398E+00 (-0.9164987E-03)
number of electron 674.0000009 magnetization 0.7820877
augmentation part 200.2114312 magnetization 0.8910792
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.636339 electrons x Angstroem
Tr[quadrupol] -14420.373768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011846 eV
added-field ion interaction -33.844832 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99898E-01 rms(broyden)= 0.99897E-01
rms(prec ) = 0.11745E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3438
23.0080 2.8309 2.8309 2.1229 2.1229 1.5525 1.5525 1.3147 1.1522 1.1522
0.8523 0.8523 0.6559 0.6559 0.6395 0.6395 0.5689 0.5689 0.4039 0.4039
0.3617 0.3617 0.1252 0.3140 0.3019 0.2747 0.2534 0.2384 0.2356 0.2339
0.1982 0.1875 0.0844 0.1724 0.1640 0.1649 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.79560375
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402800.32911001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60948598
PAW double counting = 61758.45041591 -60137.13892889
entropy T*S EENTRO = 0.00100991
eigenvalues EBANDS = -2309.57403226
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40776375 eV
energy without entropy = -416.40877367 energy(sigma->0) = -416.40810039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12341
total energy-change (2. order) :-0.1428601E+00 (-0.1269290E-02)
number of electron 674.0000009 magnetization 0.7527375
augmentation part 200.2190499 magnetization 0.8038585
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.596711 electrons x Angstroem
Tr[quadrupol] -14419.292560
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010417 eV
added-field ion interaction -33.517504 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67631E-01 rms(broyden)= 0.67629E-01
rms(prec ) = 0.74314E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3394
23.0862 3.4009 2.4766 2.1298 2.1298 1.6567 1.6567 1.3491 1.2013 1.2013
0.8705 0.8705 0.6561 0.6561 0.7067 0.7067 0.5627 0.5627 0.4040 0.4040
0.4260 0.3452 0.3452 0.1252 0.2993 0.2993 0.2676 0.2550 0.2374 0.2374
0.2325 0.1982 0.1875 0.0844 0.1724 0.1640 0.1649 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.12436123
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402778.28250703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33590160
PAW double counting = 61761.99934642 -60140.76146780
entropy T*S EENTRO = 0.00024363
eigenvalues EBANDS = -2331.74429371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55062383 eV
energy without entropy = -416.55086745 energy(sigma->0) = -416.55070504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12140
total energy-change (2. order) :-0.1043767E+00 (-0.1157284E-02)
number of electron 674.0000009 magnetization 0.5104110
augmentation part 200.2250751 magnetization 0.5136151
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.559770 electrons x Angstroem
Tr[quadrupol] -14418.263002
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009167 eV
added-field ion interaction -29.772370 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55916E-01 rms(broyden)= 0.55913E-01
rms(prec ) = 0.63281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3367
23.2476 3.7164 2.1411 2.1411 2.1296 1.8283 1.8283 1.4786 1.2192 1.2192
0.8747 0.8747 0.6563 0.6563 0.7408 0.7408 0.5687 0.5687 0.5525 0.4039
0.4039 0.3652 0.3652 0.1252 0.3173 0.3173 0.2857 0.2666 0.2528 0.2391
0.2341 0.2341 0.1982 0.1875 0.0844 0.1724 0.1640 0.1649 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.87074436
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402755.10941847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09595337
PAW double counting = 61764.17344611 -60142.99179836
entropy T*S EENTRO = -0.00029358
eigenvalues EBANDS = -2358.47142577
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.65500049 eV
energy without entropy = -416.65470691 energy(sigma->0) = -416.65490263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10800
total energy-change (2. order) :-0.2733541E-01 (-0.3233523E-03)
number of electron 674.0000009 magnetization 0.2689104
augmentation part 200.2271886 magnetization 0.2942613
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.543997 electrons x Angstroem
Tr[quadrupol] -14417.746439
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008657 eV
added-field ion interaction -27.310384 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52734E-01 rms(broyden)= 0.52733E-01
rms(prec ) = 0.64043E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3553
23.3101 4.3824 2.1087 2.1087 2.1570 2.1570 1.8662 1.8662 1.0855 1.0855
1.0900 0.8840 0.7950 0.7950 0.6561 0.6561 0.6154 0.5728 0.5728 0.5309
0.4039 0.4039 0.3635 0.3635 0.1252 0.3109 0.3095 0.2798 0.2547 0.2547
0.2369 0.2369 0.2329 0.1982 0.1875 0.0844 0.1724 0.1640 0.1649 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.33323973
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402743.21537170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00499354
PAW double counting = 61760.39985056 -60139.20388696
entropy T*S EENTRO = -0.00029379
eigenvalues EBANDS = -2372.77865914
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68233590 eV
energy without entropy = -416.68204211 energy(sigma->0) = -416.68223797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11501
total energy-change (2. order) :-0.5868966E-01 (-0.5406390E-03)
number of electron 674.0000009 magnetization 0.3497666
augmentation part 200.2297886 magnetization 0.3912479
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.544538 electrons x Angstroem
Tr[quadrupol] -14415.837113
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008675 eV
added-field ion interaction -48.458530 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76398E-01 rms(broyden)= 0.76397E-01
rms(prec ) = 0.10184E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3732
23.2545 5.4669 2.3169 2.3169 2.0908 2.0908 1.8906 1.8906 1.1697 1.1697
1.2009 0.8164 0.8164 0.6561 0.6561 0.7575 0.7575 0.6059 0.5609 0.5609
0.4040 0.4040 0.3940 0.3499 0.3499 0.1252 0.3034 0.3034 0.2729 0.2553
0.2459 0.2395 0.2338 0.2338 0.1982 0.1875 0.0844 0.1724 0.1640 0.1649
0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.18507633
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402727.64726248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87085283
PAW double counting = 61760.57043857 -60139.38807342
entropy T*S EENTRO = -0.00027260
eigenvalues EBANDS = -2367.10957664
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.74102557 eV
energy without entropy = -416.74075296 energy(sigma->0) = -416.74093470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11513
total energy-change (2. order) :-0.6563675E-01 (-0.4529405E-03)
number of electron 674.0000009 magnetization 0.2957173
augmentation part 200.2214528 magnetization 0.2857974
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.502779 electrons x Angstroem
Tr[quadrupol] -14416.253119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007395 eV
added-field ion interaction -26.741195 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41122E-01 rms(broyden)= 0.41118E-01
rms(prec ) = 0.45686E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4132
23.3483 7.3392 2.3285 2.3285 2.0854 2.0854 2.1201 1.5312 1.5312 1.2615
1.2615 0.8427 0.8427 0.8272 0.8272 0.6561 0.6561 0.6115 0.5624 0.5624
0.5309 0.4040 0.4040 0.3639 0.3639 0.1252 0.3363 0.3009 0.3009 0.2721
0.2542 0.2437 0.2374 0.2333 0.2355 0.1982 0.1875 0.0844 0.1724 0.1640
0.1649 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.90369136
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402720.25797830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77006588
PAW double counting = 61764.59904662 -60143.40930502
entropy T*S EENTRO = -0.00011479
eigenvalues EBANDS = -2396.18985991
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80666232 eV
energy without entropy = -416.80654753 energy(sigma->0) = -416.80662406
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11970
total energy-change (2. order) :-0.1699716E+00 (-0.5752768E-03)
number of electron 674.0000009 magnetization 0.1305718
augmentation part 200.2157358 magnetization 0.1041904
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.518752 electrons x Angstroem
Tr[quadrupol] -14415.052784
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007873 eV
added-field ion interaction -41.520496 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53239E-01 rms(broyden)= 0.53237E-01
rms(prec ) = 0.65256E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4253
23.5445 8.1137 2.4946 2.4946 2.0846 2.0846 2.0876 1.5713 1.5713 1.2777
1.2777 0.8864 0.8864 0.8264 0.8264 0.6561 0.6561 0.6116 0.6116 0.5669
0.5669 0.4039 0.4039 0.3926 0.3814 0.3377 0.3377 0.1252 0.2979 0.2979
0.0844 0.2715 0.2545 0.2440 0.2332 0.2371 0.2357 0.1982 0.1875 0.1724
0.1640 0.1649 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.12391324
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402714.03703188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58550069
PAW double counting = 61769.47086581 -60148.28920090
entropy T*S EENTRO = 0.00000529
eigenvalues EBANDS = -2387.60847797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97663389 eV
energy without entropy = -416.97663917 energy(sigma->0) = -416.97663565
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10949
total energy-change (2. order) :-0.4287110E-01 (-0.1525531E-03)
number of electron 674.0000009 magnetization 0.0674182
augmentation part 200.2120398 magnetization 0.0655425
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.539914 electrons x Angstroem
Tr[quadrupol] -14414.688106
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008528 eV
added-field ion interaction -51.268833 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40186E-01 rms(broyden)= 0.40185E-01
rms(prec ) = 0.48885E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4422
23.5924 9.0731 2.5782 2.5782 2.0951 2.0951 1.9308 1.9308 1.3732 1.3732
1.3074 0.9852 0.9852 0.8082 0.8082 0.6561 0.6561 0.6957 0.6957 0.5648
0.5648 0.5625 0.4040 0.4040 0.3824 0.3539 0.3539 0.1252 0.3155 0.2982
0.2982 0.0844 0.2702 0.2545 0.2431 0.2376 0.2333 0.2352 0.1982 0.1875
0.1724 0.1640 0.1649 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.37492084
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402716.89140119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56542525
PAW double counting = 61767.95671060 -60146.74307609
entropy T*S EENTRO = 0.00052403
eigenvalues EBANDS = -2375.06040026
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01950499 eV
energy without entropy = -417.02002902 energy(sigma->0) = -417.01967966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11210
total energy-change (2. order) :-0.3413546E-01 (-0.1491388E-03)
number of electron 674.0000009 magnetization 0.0381778
augmentation part 200.2078510 magnetization 0.0338673
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.553166 electrons x Angstroem
Tr[quadrupol] -14414.602768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008952 eV
added-field ion interaction -55.828031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26843E-01 rms(broyden)= 0.26842E-01
rms(prec ) = 0.28572E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4314
23.7055 7.3681 2.7851 2.0305 2.0305 1.9963 1.8863 1.8863 1.2169 1.2169
0.8618 0.8618 0.7113 0.7113 0.5610 0.5610 0.5655 0.5655 0.5389 0.0800
0.4014 0.3926 0.3738 0.1400 0.3269 0.3269 0.2993 0.2993 0.1629 0.1700
0.1700 0.1669 0.1883 0.1984 0.2775 0.2673 0.2448 0.2330 0.2375 0.2375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.81529895
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402721.22449885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55620900
PAW double counting = 61765.89562429 -60144.64536723
entropy T*S EENTRO = 0.00161466
eigenvalues EBANDS = -2366.23031313
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05364045 eV
energy without entropy = -417.05525511 energy(sigma->0) = -417.05417867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12281
total energy-change (2. order) : 0.5633462E-01 (-0.2579754E-03)
number of electron 674.0000009 magnetization 0.0819673
augmentation part 200.2020170 magnetization 0.0965730
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.588648 electrons x Angstroem
Tr[quadrupol] -14414.885118
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010137 eV
added-field ion interaction -62.921631 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21721E-01 rms(broyden)= 0.21704E-01
rms(prec ) = 0.29852E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4177
23.6118 7.6948 2.7186 2.0287 2.0287 2.1758 1.9093 1.9093 1.2622 1.2622
0.8575 0.8575 0.6936 0.6936 0.6134 0.6134 0.5980 0.5980 0.4654 0.4654
0.0800 0.3897 0.3699 0.3336 0.3336 0.3040 0.3040 0.1547 0.1627 0.1726
0.1726 0.1669 0.1884 0.1987 0.2689 0.2689 0.2434 0.2434 0.2335 0.2391
0.2391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1290.72051309
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402737.38536531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68294029
PAW double counting = 61759.98324351 -60138.63817033
entropy T*S EENTRO = 0.00569884
eigenvalues EBANDS = -2343.14395776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99730583 eV
energy without entropy = -417.00300466 energy(sigma->0) = -416.99920544
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10575
total energy-change (2. order) :-0.1313619E-01 (-0.3674634E-04)
number of electron 674.0000009 magnetization 0.1796719
augmentation part 200.1715740 magnetization 0.1915122
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.600063 electrons x Angstroem
Tr[quadrupol] -14414.900055
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010534 eV
added-field ion interaction -64.141790 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23877E-01 rms(broyden)= 0.23804E-01
rms(prec ) = 0.27424E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4094
23.3947 8.3408 2.7659 2.0296 2.0296 2.0554 2.0554 2.0151 1.3405 1.3405
0.8593 0.8593 0.7151 0.7151 0.6044 0.6044 0.6081 0.6081 0.4816 0.4816
0.0842 0.4086 0.1190 0.3648 0.3648 0.3244 0.3210 0.1614 0.1648 0.1668
0.1743 0.1870 0.1931 0.2004 0.2901 0.2801 0.2696 0.2519 0.2519 0.2340
0.2389 0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1289.49995754
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402739.56798595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67302775
PAW double counting = 61759.73034314 -60138.37116244
entropy T*S EENTRO = 0.00369504
eigenvalues EBANDS = -2339.75610894
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01044201 eV
energy without entropy = -417.01413705 energy(sigma->0) = -417.01167369
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11369
total energy-change (2. order) :-0.2774237E-01 (-0.6428048E-04)
number of electron 674.0000009 magnetization 0.0418652
augmentation part 200.1771971 magnetization 0.0456313
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.599692 electrons x Angstroem
Tr[quadrupol] -14414.909552
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010521 eV
added-field ion interaction -62.312918 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16703E-01 rms(broyden)= 0.16689E-01
rms(prec ) = 0.18637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4309
23.6487 9.2765 2.8585 2.0466 2.0466 2.1432 2.1432 1.9978 1.4293 1.4293
0.8622 0.8622 0.8062 0.8062 0.5847 0.5847 0.5954 0.4847 0.4847 0.4884
0.4884 0.4235 0.0826 0.3533 0.3414 0.3414 0.3264 0.3264 0.1477 0.1624
0.1686 0.1686 0.1669 0.1885 0.1985 0.3043 0.2729 0.2729 0.2590 0.2478
0.2374 0.2374 0.2332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1291.32884251
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402739.66927383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66298638
PAW double counting = 61759.90442992 -60138.51494138
entropy T*S EENTRO = 0.00451625
eigenvalues EBANDS = -2341.53253608
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03818439 eV
energy without entropy = -417.04270064 energy(sigma->0) = -417.03968980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11212
total energy-change (2. order) :-0.5169043E-01 (-0.5185030E-04)
number of electron 674.0000009 magnetization 0.0164979
augmentation part 200.1767549 magnetization 0.0611442
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.604940 electrons x Angstroem
Tr[quadrupol] -14414.879137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010706 eV
added-field ion interaction -61.053312 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20328E-01 rms(broyden)= 0.20310E-01
rms(prec ) = 0.22674E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4327
23.6691 9.8200 2.8988 2.0305 2.0305 2.1546 2.1546 1.9495 1.4868 1.4868
0.8595 0.8595 0.8584 0.8584 0.5557 0.5557 0.5880 0.5880 0.6196 0.5403
0.5403 0.5557 0.4162 0.0829 0.3704 0.3704 0.3244 0.3244 0.2935 0.2935
0.1591 0.1591 0.1659 0.1659 0.1670 0.2728 0.2676 0.1884 0.1989 0.2101
0.2434 0.2365 0.2365 0.2326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1292.58826393
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402738.51227875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61446386
PAW double counting = 61758.98576141 -60137.59508708
entropy T*S EENTRO = 0.00427611
eigenvalues EBANDS = -2343.95306615
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08987482 eV
energy without entropy = -417.09415093 energy(sigma->0) = -417.09130019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9392
total energy-change (2. order) :-0.1932260E-01 (-0.1217944E-04)
number of electron 674.0000009 magnetization 0.0144622
augmentation part 200.1840940 magnetization 0.0504875
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.603387 electrons x Angstroem
Tr[quadrupol] -14414.917409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010651 eV
added-field ion interaction -59.096337 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12528E-01 rms(broyden)= 0.12520E-01
rms(prec ) = 0.14856E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3756
19.2883 9.7066 2.1462 2.1462 2.5273 2.2031 2.2031 1.3638 1.3638 0.9640
0.9640 0.7770 0.6665 0.6665 0.6344 0.6344 0.5940 0.4558 0.4558 0.0766
0.0766 0.4438 0.3906 0.3906 0.3555 0.1637 0.1665 0.1679 0.1724 0.3137
0.3137 0.2984 0.1984 0.2148 0.2674 0.2674 0.2714 0.2346 0.2368 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.54529375
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402737.63361755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59748662
PAW double counting = 61759.76874425 -60138.38683667
entropy T*S EENTRO = 0.00450437
eigenvalues EBANDS = -2346.78256404
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10919742 eV
energy without entropy = -417.11370180 energy(sigma->0) = -417.11069888
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9908
total energy-change (2. order) :-0.1514511E-01 (-0.1317980E-04)
number of electron 674.0000009 magnetization -0.0151811
augmentation part 200.1814549 magnetization 0.0180462
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.607711 electrons x Angstroem
Tr[quadrupol] -14414.999052
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010804 eV
added-field ion interaction -57.706588 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15513E-01 rms(broyden)= 0.15513E-01
rms(prec ) = 0.21045E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3974
20.5399 9.8815 2.6426 2.1555 2.1555 2.2246 2.2246 1.3826 1.3826 0.9690
0.9690 0.7784 0.7064 0.7064 0.6798 0.6798 0.5691 0.5691 0.4485 0.4485
0.0741 0.0741 0.4253 0.3768 0.3768 0.3330 0.1728 0.1638 0.1664 0.1678
0.3182 0.1982 0.2112 0.3046 0.2971 0.2684 0.2684 0.2673 0.2436 0.2347
0.2368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.93488907
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402738.24429769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58834872
PAW double counting = 61760.83334997 -60139.45682787
entropy T*S EENTRO = 0.00401214
eigenvalues EBANDS = -2347.56160872
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12434253 eV
energy without entropy = -417.12835467 energy(sigma->0) = -417.12567991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8233
total energy-change (2. order) :-0.5016176E-02 (-0.4653690E-05)
number of electron 674.0000009 magnetization -0.0283644
augmentation part 200.1791013 magnetization 0.0131085
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.608306 electrons x Angstroem
Tr[quadrupol] -14415.106169
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010825 eV
added-field ion interaction -55.948152 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13953E-01 rms(broyden)= 0.13950E-01
rms(prec ) = 0.17138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3887
20.5520 9.9867 2.7758 2.2116 2.2116 2.3071 2.0748 1.3924 1.3924 1.1366
0.8840 0.8840 0.8620 0.6250 0.6250 0.6712 0.6712 0.6242 0.4385 0.4385
0.4856 0.0783 0.0783 0.3913 0.3913 0.3622 0.3306 0.3041 0.3041 0.2818
0.2776 0.2689 0.2429 0.2369 0.2334 0.2182 0.2106 0.1984 0.1628 0.1658
0.1666 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.69330384
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402738.63924142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58314062
PAW double counting = 61760.44153112 -60139.06343944
entropy T*S EENTRO = 0.00375084
eigenvalues EBANDS = -2348.92619611
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12935871 eV
energy without entropy = -417.13310955 energy(sigma->0) = -417.13060899
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7626
total energy-change (2. order) :-0.1937610E-02 (-0.3494708E-05)
number of electron 674.0000009 magnetization -0.0181751
augmentation part 200.1822809 magnetization 0.0114586
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.608717 electrons x Angstroem
Tr[quadrupol] -14415.121523
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010840 eV
added-field ion interaction -55.985940 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82219E-02 rms(broyden)= 0.82127E-02
rms(prec ) = 0.10108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4028
20.8788 10.4381 2.9743 2.2350 2.2350 2.3903 1.8481 1.8481 1.3060 1.3060
0.9276 0.9276 0.8349 0.6371 0.6371 0.6918 0.6918 0.6251 0.5606 0.4498
0.4498 0.0773 0.0773 0.3967 0.3967 0.3839 0.3497 0.3177 0.3049 0.2999
0.2745 0.2745 0.2689 0.2429 0.2368 0.2337 0.2176 0.2111 0.1984 0.1622
0.1654 0.1666 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.65550104
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402738.88308909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58258649
PAW double counting = 61760.13001855 -60138.75251140
entropy T*S EENTRO = 0.00362166
eigenvalues EBANDS = -2348.64521542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13129632 eV
energy without entropy = -417.13491798 energy(sigma->0) = -417.13250354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7470
total energy-change (2. order) :-0.1412074E-02 (-0.3806153E-05)
number of electron 674.0000009 magnetization -0.0022542
augmentation part 200.1852756 magnetization 0.0109194
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.610407 electrons x Angstroem
Tr[quadrupol] -14415.139150
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010900 eV
added-field ion interaction -56.141433 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71835E-02 rms(broyden)= 0.71658E-02
rms(prec ) = 0.80644E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4073
20.9519 10.9154 3.1273 2.2354 2.2354 2.4755 1.9419 1.9419 1.3348 1.3348
0.9182 0.9182 0.8293 0.7208 0.7208 0.6496 0.6496 0.6319 0.6179 0.4514
0.4514 0.5059 0.0806 0.0806 0.3893 0.3880 0.3637 0.3402 0.1621 0.1654
0.1666 0.1701 0.3127 0.3031 0.2962 0.1984 0.2111 0.2180 0.2334 0.2368
0.2430 0.2748 0.2690 0.2611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.49994803
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402739.38220946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58393081
PAW double counting = 61760.15994545 -60138.78446865
entropy T*S EENTRO = 0.00352376
eigenvalues EBANDS = -2347.99117018
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13270840 eV
energy without entropy = -417.13623216 energy(sigma->0) = -417.13388298
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6994
total energy-change (2. order) :-0.9273987E-03 (-0.1574168E-05)
number of electron 674.0000009 magnetization 0.0112443
augmentation part 200.1856945 magnetization 0.0175060
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.612505 electrons x Angstroem
Tr[quadrupol] -14415.154038
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010975 eV
added-field ion interaction -56.334411 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72921E-02 rms(broyden)= 0.72898E-02
rms(prec ) = 0.80650E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3205
15.4228 10.8141 3.0594 2.4553 1.9852 1.9852 1.8728 1.8728 1.1085 0.9729
0.8585 0.8585 0.7842 0.6660 0.6660 0.6508 0.5684 0.4386 0.4386 0.4901
0.0786 0.0786 0.4303 0.3721 0.3721 0.1699 0.1673 0.1651 0.1626 0.1992
0.3196 0.2160 0.2998 0.3024 0.2791 0.2676 0.2338 0.2502 0.2444 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.30689496
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402739.90312972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58439570
PAW double counting = 61760.21722949 -60138.84210819
entropy T*S EENTRO = 0.00354072
eigenvalues EBANDS = -2347.27825061
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13363579 eV
energy without entropy = -417.13717652 energy(sigma->0) = -417.13481604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6806
total energy-change (2. order) :-0.8180590E-03 (-0.1000013E-05)
number of electron 674.0000009 magnetization 0.0124121
augmentation part 200.1860791 magnetization 0.0145352
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.614206 electrons x Angstroem
Tr[quadrupol] -14415.163377
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011036 eV
added-field ion interaction -56.490785 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65817E-02 rms(broyden)= 0.65810E-02
rms(prec ) = 0.74359E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3234
15.5715 10.8035 3.2990 2.4849 2.0014 2.0014 1.9646 1.9646 1.2092 1.2092
0.8689 0.8159 0.8159 0.6760 0.6760 0.7010 0.6243 0.4421 0.4421 0.4835
0.4835 0.0793 0.0793 0.3723 0.3723 0.1625 0.1651 0.1673 0.1699 0.2023
0.2163 0.3202 0.3147 0.2330 0.2418 0.2446 0.2479 0.3000 0.2726 0.2798
0.2798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.15045987
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402740.31423154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58444328
PAW double counting = 61760.31101473 -60138.93504104
entropy T*S EENTRO = 0.00368496
eigenvalues EBANDS = -2346.71257596
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13445385 eV
energy without entropy = -417.13813881 energy(sigma->0) = -417.13568217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6792
total energy-change (2. order) :-0.7541932E-03 (-0.1314123E-05)
number of electron 674.0000009 magnetization 0.0177897
augmentation part 200.1889666 magnetization 0.0140185
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.615643 electrons x Angstroem
Tr[quadrupol] -14415.183661
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011088 eV
added-field ion interaction -56.622975 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68046E-02 rms(broyden)= 0.67978E-02
rms(prec ) = 0.69268E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3146
15.5546 10.8416 3.3617 2.4908 2.0544 2.0544 1.9428 1.9428 1.3621 1.3621
0.8824 0.8061 0.8061 0.6818 0.6818 0.7374 0.6738 0.5417 0.4513 0.4513
0.4937 0.0770 0.0770 0.3755 0.3755 0.1630 0.1691 0.1674 0.1654 0.3326
0.3201 0.2985 0.2985 0.2971 0.2047 0.2267 0.2267 0.2746 0.2601 0.2373
0.2471 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.01821881
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402740.81084737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58471771
PAW double counting = 61760.33952954 -60138.96442567
entropy T*S EENTRO = 0.00400218
eigenvalues EBANDS = -2346.08419508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13520805 eV
energy without entropy = -417.13921023 energy(sigma->0) = -417.13654211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6416
total energy-change (2. order) :-0.5194027E-03 (-0.1251921E-05)
number of electron 674.0000009 magnetization 0.0168337
augmentation part 200.1904418 magnetization 0.0113468
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.617087 electrons x Angstroem
Tr[quadrupol] -14415.201117
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011140 eV
added-field ion interaction -56.755814 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61315E-02 rms(broyden)= 0.61283E-02
rms(prec ) = 0.62427E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3030
15.3928 10.7622 3.4233 2.1792 2.1792 2.4692 1.8540 1.8540 1.5885 1.4470
0.8371 0.8371 0.8883 0.8883 0.6908 0.6908 0.7102 0.5380 0.4841 0.4681
0.4681 0.0739 0.0739 0.3463 0.3463 0.3694 0.3694 0.1632 0.1667 0.1674
0.1698 0.2004 0.3173 0.3029 0.2973 0.2688 0.2688 0.2746 0.2507 0.2348
0.2348 0.2364 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.88532742
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402741.29345996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58505162
PAW double counting = 61760.42772663 -60139.05316058
entropy T*S EENTRO = 0.00430532
eigenvalues EBANDS = -2345.46930976
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13572745 eV
energy without entropy = -417.14003277 energy(sigma->0) = -417.13716256
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6396
total energy-change (2. order) :-0.4238206E-03 (-0.1471573E-05)
number of electron 674.0000009 magnetization 0.0101397
augmentation part 200.1905214 magnetization 0.0106485
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.618985 electrons x Angstroem
Tr[quadrupol] -14415.217187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011209 eV
added-field ion interaction -56.930387 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31879E-02 rms(broyden)= 0.31841E-02
rms(prec ) = 0.34785E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3205
15.2058 10.7388 3.5946 2.4732 2.4732 2.5344 1.9578 1.9578 1.6660 1.6660
1.1824 0.8106 0.8106 0.8601 0.6991 0.6991 0.7333 0.7074 0.5662 0.5239
0.4104 0.4104 0.0760 0.0760 0.4384 0.3713 0.3713 0.1702 0.1634 0.1673
0.1659 0.3316 0.2001 0.3146 0.2119 0.3003 0.2950 0.2769 0.2698 0.2627
0.2337 0.2337 0.2475 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.71068578
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402741.77071840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58459783
PAW double counting = 61760.41873409 -60139.04457200
entropy T*S EENTRO = 0.00458422
eigenvalues EBANDS = -2344.81725464
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13615127 eV
energy without entropy = -417.14073549 energy(sigma->0) = -417.13767934
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6554
total energy-change (2. order) :-0.4252437E-03 (-0.8509132E-06)
number of electron 674.0000009 magnetization 0.0029399
augmentation part 200.1906639 magnetization 0.0089923
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.620462 electrons x Angstroem
Tr[quadrupol] -14415.234905
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011262 eV
added-field ion interaction -57.066227 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17162E-02 rms(broyden)= 0.17103E-02
rms(prec ) = 0.19932E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1470
12.0093 4.4719 4.0449 2.4207 2.2868 2.2868 1.7292 1.7292 1.4882 1.2208
1.0310 1.0310 0.9535 0.7367 0.7367 0.7230 0.6238 0.0745 0.0745 0.4848
0.4848 0.4047 0.4047 0.4072 0.3579 0.3579 0.1633 0.1665 0.1670 0.1981
0.2219 0.2401 0.2401 0.2368 0.2425 0.2967 0.2967 0.2714 0.2750 0.2875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.57479184
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402742.18981148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58418050
PAW double counting = 61760.34574915 -60138.97237669
entropy T*S EENTRO = 0.00476286
eigenvalues EBANDS = -2344.26166454
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13657651 eV
energy without entropy = -417.14133937 energy(sigma->0) = -417.13816413
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5521
total energy-change (2. order) :-0.2664458E-03 (-0.2762851E-06)
number of electron 674.0000009 magnetization 0.0029596
augmentation part 200.1902206 magnetization 0.0132620
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.621415 electrons x Angstroem
Tr[quadrupol] -14415.247320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011297 eV
added-field ion interaction -57.153869 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15570E-02 rms(broyden)= 0.15527E-02
rms(prec ) = 0.17678E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1454
12.1580 4.3340 4.3340 2.4468 2.2875 2.2875 1.7488 1.7488 1.4528 1.2770
1.2770 0.9698 0.9698 0.7372 0.7372 0.7384 0.6797 0.5386 0.4970 0.4970
0.0689 0.0689 0.3823 0.3823 0.3657 0.3657 0.3330 0.1634 0.1665 0.1670
0.1948 0.2023 0.2975 0.2947 0.2442 0.2442 0.2418 0.2418 0.2776 0.2727
0.2685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.48711590
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402742.45897438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58405136
PAW double counting = 61760.24618411 -60138.87324833
entropy T*S EENTRO = 0.00477736
eigenvalues EBANDS = -2343.90454083
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13684296 eV
energy without entropy = -417.14162032 energy(sigma->0) = -417.13843541
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6151
total energy-change (2. order) :-0.1700962E-03 (-0.2685587E-06)
number of electron 674.0000009 magnetization 0.0019994
augmentation part 200.1915357 magnetization 0.0086056
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.619776 electrons x Angstroem
Tr[quadrupol] -14416.664021
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011237 eV
added-field ion interaction -29.265534 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32350E-02 rms(broyden)= 0.32323E-02
rms(prec ) = 0.44861E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1413
12.2302 4.2253 4.2253 2.4054 2.4054 2.4382 1.7426 1.7426 1.5969 1.5969
1.1886 0.9858 0.9858 0.7741 0.7741 0.7426 0.7426 0.0244 0.5872 0.5277
0.5277 0.0753 0.3630 0.3630 0.3765 0.3688 0.3474 0.1636 0.1664 0.1669
0.1977 0.1977 0.2357 0.2357 0.3124 0.2980 0.2939 0.2436 0.2436 0.2765
0.2702 0.2713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.37550966
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402742.62910863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58419699
PAW double counting = 61760.19167565 -60138.81861870
entropy T*S EENTRO = 0.00486336
eigenvalues EBANDS = -2371.62332323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13701306 eV
energy without entropy = -417.14187642 energy(sigma->0) = -417.13863418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3983
total energy-change (2. order) :-0.4155223E-04 (-0.7423135E-07)
number of electron 674.0000009 magnetization 0.0012057
augmentation part 200.1909480 magnetization 0.0104714
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.619982 electrons x Angstroem
Tr[quadrupol] -14417.323822
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011245 eV
added-field ion interaction -16.326765 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23224E-02 rms(broyden)= 0.23214E-02
rms(prec ) = 0.31393E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1410
12.2858 4.2658 4.2658 2.4322 2.4322 2.4667 1.7408 1.7408 1.6418 1.6418
1.1873 1.1873 0.9931 0.9931 0.7827 0.7154 0.7154 0.0389 0.5949 0.5345
0.5345 0.0717 0.3668 0.3668 0.4302 0.3694 0.3694 0.1635 0.1667 0.1675
0.1964 0.1964 0.3392 0.2351 0.2351 0.3009 0.3009 0.2939 0.2627 0.2765
0.2738 0.2436 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.31427146
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402742.70249030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58392672
PAW double counting = 61760.17783306 -60138.80466447
entropy T*S EENTRO = 0.00486327
eigenvalues EBANDS = -2384.48858620
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13705461 eV
energy without entropy = -417.14191788 energy(sigma->0) = -417.13867570
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4561
total energy-change (2. order) :-0.5312977E-04 (-0.8052094E-07)
number of electron 674.0000009 magnetization 0.0008855
augmentation part 200.1900040 magnetization 0.0125749
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.620905 electrons x Angstroem
Tr[quadrupol] -14417.703501
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011278 eV
added-field ion interaction -8.940919 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17342E-02 rms(broyden)= 0.17302E-02
rms(prec ) = 0.18045E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1444
12.3846 4.4238 4.4238 2.5206 2.3457 2.3457 1.7281 1.7281 1.7774 1.7774
1.3610 1.1870 1.0266 1.0266 0.8140 0.7000 0.7000 0.6288 0.6006 0.0336
0.5102 0.5102 0.0719 0.4183 0.3481 0.3481 0.3659 0.3659 0.1635 0.1667
0.1675 0.1947 0.1947 0.3377 0.2685 0.2685 0.2355 0.2355 0.2433 0.2981
0.2948 0.2644 0.2692 0.2789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.70008373
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402742.77681146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58408500
PAW double counting = 61760.20768121 -60138.83471457
entropy T*S EENTRO = 0.00479123
eigenvalues EBANDS = -2391.80001472
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13710774 eV
energy without entropy = -417.14189897 energy(sigma->0) = -417.13870481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4357
total energy-change (2. order) :-0.4550657E-04 (-0.1007796E-06)
number of electron 674.0000009 magnetization 0.0025601
augmentation part 200.1894984 magnetization 0.0148842
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.621893 electrons x Angstroem
Tr[quadrupol] -14417.899024
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011314 eV
added-field ion interaction -5.244173 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18214E-02 rms(broyden)= 0.18199E-02
rms(prec ) = 0.19549E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0460
11.2930 3.8881 3.3906 2.3843 2.0819 1.5767 1.3850 1.3850 1.3400 1.2070
0.8720 0.8720 0.5652 0.5652 0.7682 0.7058 0.7058 0.6025 0.6025 0.0289
0.5019 0.4598 0.1010 0.3985 0.3698 0.1629 0.1669 0.1859 0.1948 0.3409
0.3225 0.3099 0.2969 0.2869 0.2808 0.2700 0.2552 0.2445 0.2329 0.2369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.39679393
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402742.90435792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58454041
PAW double counting = 61760.20095344 -60138.82814114
entropy T*S EENTRO = 0.00472988
eigenvalues EBANDS = -2395.36946368
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13715324 eV
energy without entropy = -417.14188312 energy(sigma->0) = -417.13872987
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4233
total energy-change (2. order) : 0.2909055E-04 (-0.1800657E-06)
number of electron 674.0000009 magnetization 0.0024540
augmentation part 200.1893638 magnetization 0.0124824
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.621779 electrons x Angstroem
Tr[quadrupol] -14417.897315
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011310 eV
added-field ion interaction -5.243208 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74359E-03 rms(broyden)= 0.74177E-03
rms(prec ) = 0.82653E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0505
11.2936 4.3522 3.3830 2.3441 2.1820 1.6805 1.4057 1.3859 1.3859 1.1604
0.9073 0.9073 0.5696 0.5696 0.7707 0.7007 0.7007 0.6379 0.6379 0.0201
0.5333 0.4951 0.1066 0.4322 0.3985 0.3705 0.1629 0.1669 0.1809 0.1952
0.3409 0.3139 0.3042 0.2320 0.2320 0.2445 0.2884 0.2809 0.2724 0.2724
0.2528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.39776326
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402742.86410137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58482209
PAW double counting = 61760.17876870 -60138.80561761
entropy T*S EENTRO = 0.00463771
eigenvalues EBANDS = -2395.41118876
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13712415 eV
energy without entropy = -417.14176186 energy(sigma->0) = -417.13867006
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3958
total energy-change (2. order) :-0.2626305E-04 (-0.8959387E-07)
number of electron 674.0000009 magnetization 0.0017621
augmentation part 200.1889408 magnetization 0.0124676
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.622608 electrons x Angstroem
Tr[quadrupol] -14417.904566
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011340 eV
added-field ion interaction -5.250199 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99022E-03 rms(broyden)= 0.98889E-03
rms(prec ) = 0.12069E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0653
11.2937 5.0513 3.4045 2.3408 2.3408 1.7499 1.4353 1.4299 1.4299 1.1373
0.6564 0.6564 0.9304 0.9304 0.8372 0.0204 0.7203 0.6480 0.6480 0.6198
0.6198 0.4898 0.1063 0.4486 0.4002 0.1629 0.1669 0.1785 0.3702 0.1965
0.2208 0.3312 0.3382 0.2326 0.3073 0.2444 0.2500 0.2910 0.2910 0.2807
0.2719 0.2646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.39074234
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402742.97566727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58507961
PAW double counting = 61760.13929206 -60138.76617869
entropy T*S EENTRO = 0.00458819
eigenvalues EBANDS = -2395.29279852
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13715042 eV
energy without entropy = -417.14173861 energy(sigma->0) = -417.13867981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3577
total energy-change (2. order) :-0.7338822E-05 (-0.6675180E-07)
number of electron 674.0000009 magnetization 0.0017621
augmentation part 200.1889408 magnetization 0.0124676
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.623043 electrons x Angstroem
Tr[quadrupol] -14417.814923
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011356 eV
added-field ion interaction -7.112784 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.52814143
Ewald energy TEWEN = 352694.82715853
-Hartree energ DENC = -402743.03405750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58525862
PAW double counting = 61760.10567466 -60138.73263266
entropy T*S EENTRO = 0.00456125
eigenvalues EBANDS = -2393.37189539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13715776 eV
energy without entropy = -417.14171900 energy(sigma->0) = -417.13867817
--------------------------------------------------------------------------------------------------------
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 -73.6156 2 -73.6067 3 -73.6065 4 -73.6086 5 -73.6181
6 -73.6127 7 -73.6126 8 -73.6161 9 -73.6172 10 -73.6057
11 -73.6156 12 -73.5998 13 -73.6122 14 -73.5978 15 -73.6224
16 -73.6125 17 -74.1266 18 -74.1409 19 -74.1307 20 -74.1270
21 -74.1199 22 -74.1316 23 -74.1323 24 -74.1506 25 -74.1334
26 -74.1220 27 -74.1248 28 -74.1245 29 -74.1280 30 -74.1294
31 -74.1272 32 -74.1440 33 -74.1867 34 -74.1244 35 -74.1539
36 -74.1374 37 -74.1158 38 -74.1201 39 -74.1249 40 -74.1200
41 -74.1415 42 -74.1248 43 -74.1280 44 -74.1332 45 -74.1205
46 -74.1298 47 -74.1437 48 -74.1156 49 -73.7794 50 -73.5759
51 -73.6321 52 -73.5962 53 -73.6470 54 -73.6031 55 -73.6283
56 -73.6183 57 -73.6050 58 -73.6249 59 -73.6137 60 -73.6234
61 -73.6438 62 -73.6545 63 -73.6162 64 -73.6253 65 -40.2897
66 -40.0228 67 -39.5001 68 -39.8057 69 -76.8693 70 -75.9981
71 -77.3884 72 -77.4533 73 -95.5614
E-fermi : 0.0382 XC(G=0): -5.1498 alpha+bet : -5.3944
Fermi energy: 0.0381632834
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1729 1.00000
2 -21.7807 1.00000
3 -21.3800 1.00000
4 -20.5493 1.00000
5 -11.3049 1.00000
6 -9.5691 1.00000
7 -9.1145 1.00000
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10 -7.7330 1.00000
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35 -6.1897 1.00000
36 -6.1299 1.00000
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63 -5.5286 1.00000
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69 -5.3996 1.00000
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283 -1.1800 1.00000
284 -1.1744 1.00000
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286 -1.1477 1.00000
287 -1.0689 1.00000
288 -1.0445 1.00000
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290 -1.0221 1.00000
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293 -1.0099 1.00000
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295 -0.9098 1.00000
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300 -0.6804 1.00000
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302 -0.5105 1.00000
303 -0.4983 1.00000
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305 -0.4930 1.00000
306 -0.4908 1.00000
307 -0.4352 1.00000
308 -0.4327 1.00000
309 -0.3762 1.00000
310 -0.3148 1.00000
311 -0.3000 1.00000
312 -0.2953 1.00000
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314 -0.2647 1.00000
315 -0.2438 1.00000
316 -0.1835 1.00000
317 -0.1628 1.00000
318 -0.1373 1.00000
319 -0.0950 1.00054
320 -0.0931 1.00065
321 -0.0910 1.00079
322 0.0150 0.84980
323 0.0182 0.81036
324 0.0663 0.09765
325 0.0667 0.09334
326 0.0684 0.07827
327 0.0732 0.03953
328 0.0757 0.02388
329 0.0792 0.00464
330 0.0835 -0.01246
331 0.0843 -0.01506
332 0.0869 -0.02241
333 0.0929 -0.03240
334 0.0963 -0.03482
335 0.1037 -0.03443
336 0.1187 -0.02257
337 0.1374 -0.00840
338 0.1383 -0.00793
339 0.1393 -0.00743
340 0.2745 -0.00000
341 0.2906 -0.00000
342 0.2987 -0.00000
343 0.3037 -0.00000
344 0.3133 -0.00000
345 0.3172 -0.00000
346 0.3195 -0.00000
347 0.3338 -0.00000
348 0.3359 -0.00000
349 0.3372 -0.00000
350 0.3425 -0.00000
351 0.3449 -0.00000
352 0.3465 -0.00000
353 0.3818 -0.00000
354 0.4508 -0.00000
355 0.6167 -0.00000
356 0.6180 -0.00000
357 0.6226 -0.00000
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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) -37.69787
E6 (eV) : -19.9305
E8 (eV) : -17.7674
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65228 1353.65228 1353.65228
Ewald 388328.08603387577.29087************ -488.71413 -178.54091 65.06582
Hartree398681.05430398087.21158************ -305.07723 -121.59585 84.62085
E(xc) -2990.73651 -2991.34008 -3010.16848 -0.70521 -0.21077 -0.10554
Local ************************805035.59513 774.80552 301.27448 -145.89156
n-local 306.35901 307.29140 244.71596 -0.89323 -1.12973 -0.51349
augment 3336.03620 3335.82861 3451.79734 0.62299 -0.24119 -0.57184
Kinetic 9847.32726 9849.14188 10190.15607 19.04692 -1.69294 -3.26392
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.66964 -39.61913 -26.64813 0.02461 0.02180 -0.01984
-------------------------------------------------------------------------------------
Total -66.02534 -64.92979 2.68494 -0.88977 -2.11512 -0.67952
in kB -34.20489 -33.63734 1.39095 -0.46095 -1.09575 -0.35203
external pressure = -22.15 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
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.109E+01 -.716E-01 0.287E+04 0.107E+01 0.978E-01 -.287E+04 0.202E-01 -.284E-01 -.101E+01 -.131E-03 -.450E-03 -.817E-02
-.391E+00 -.212E+01 0.287E+04 0.389E+00 0.211E+01 -.287E+04 -.209E-02 0.677E-02 -.103E+01 0.917E-03 -.104E-02 -.849E-02
-.623E+00 -.768E+00 0.287E+04 0.616E+00 0.783E+00 -.287E+04 0.654E-02 -.149E-01 -.105E+01 0.113E-02 -.106E-02 -.865E-02
0.217E+00 -.281E+01 0.287E+04 -.223E+00 0.280E+01 -.287E+04 0.605E-02 0.150E-01 -.105E+01 0.549E-03 -.519E-03 -.912E-02
0.703E-01 0.186E+01 0.287E+04 -.731E-01 -.185E+01 -.287E+04 0.663E-02 -.100E-01 -.105E+01 -.856E-03 0.112E-02 -.855E-02
-.301E+00 0.147E+00 0.286E+04 0.301E+00 -.177E+00 -.286E+04 0.394E-02 0.255E-01 -.108E+01 -.725E-03 0.132E-02 -.881E-02
-.132E+01 0.249E+01 0.287E+04 0.131E+01 -.247E+01 -.287E+04 0.190E-01 -.202E-01 -.108E+01 -.116E-03 0.756E-03 -.830E-02
0.269E+00 -.161E-01 0.287E+04 -.289E+00 -.164E-02 -.287E+04 0.200E-01 0.157E-01 -.107E+01 0.221E-03 0.465E-03 -.895E-02
0.476E+00 -.214E+01 0.287E+04 -.482E+00 0.214E+01 -.287E+04 0.741E-02 0.291E-02 -.105E+01 -.105E-02 0.149E-04 -.936E-02
0.390E+00 -.323E+00 0.287E+04 -.403E+00 0.359E+00 -.287E+04 0.155E-01 -.391E-01 -.101E+01 -.128E-02 -.186E-03 -.888E-02
-.563E+00 -.160E+01 0.287E+04 0.556E+00 0.158E+01 -.287E+04 0.101E-01 0.107E-01 -.101E+01 -.423E-03 -.545E-03 -.870E-02
0.109E+01 -.725E+00 0.288E+04 -.109E+01 0.766E+00 -.288E+04 0.937E-03 -.391E-01 -.105E+01 0.275E-03 -.757E-03 -.944E-02
-.393E+00 0.117E+01 0.287E+04 0.409E+00 -.120E+01 -.287E+04 -.141E-01 0.208E-01 -.107E+01 -.321E-03 0.813E-03 -.887E-02
0.116E+00 0.251E+01 0.288E+04 -.113E+00 -.249E+01 -.287E+04 -.454E-02 -.173E-01 -.101E+01 0.102E-02 -.108E-03 -.907E-02
0.257E+00 0.101E+01 0.286E+04 -.251E+00 -.102E+01 -.286E+04 -.867E-02 0.128E-01 -.998E+00 0.820E-03 -.351E-04 -.904E-02
0.118E+01 0.194E+01 0.287E+04 -.118E+01 -.193E+01 -.287E+04 0.875E-03 -.164E-01 -.101E+01 -.446E-04 0.230E-03 -.929E-02
0.148E+00 -.232E+01 0.106E+04 -.153E+00 0.233E+01 -.106E+04 0.881E-02 -.413E-02 -.381E+00 -.142E-02 -.469E-03 -.341E-01
-.281E+01 0.450E+00 0.107E+04 0.282E+01 -.420E+00 -.107E+04 -.730E-02 -.272E-01 -.412E+00 -.631E-03 0.530E-03 -.340E-01
-.322E+01 -.361E+01 0.107E+04 0.324E+01 0.362E+01 -.107E+04 -.129E-01 -.921E-02 -.393E+00 0.100E-02 -.894E-03 -.336E-01
0.368E+01 0.135E+01 0.107E+04 -.365E+01 -.133E+01 -.107E+04 -.170E-01 -.236E-01 -.358E+00 -.172E-02 0.346E-03 -.346E-01
-.247E-01 0.613E+00 0.105E+04 0.329E-01 -.609E+00 -.105E+04 -.344E-02 0.356E-02 -.402E+00 0.203E-03 -.122E-02 -.342E-01
0.340E+01 0.450E+01 0.105E+04 -.327E+01 -.445E+01 -.105E+04 -.112E+00 -.453E-01 -.508E+00 0.235E-04 -.345E-03 -.347E-01
-.317E+00 -.298E+01 0.106E+04 0.342E+00 0.301E+01 -.106E+04 -.220E-01 -.194E-01 -.370E+00 0.742E-03 -.588E-03 -.336E-01
-.234E+00 0.239E+01 0.106E+04 0.306E+00 -.236E+01 -.106E+04 -.640E-01 -.236E-01 -.482E+00 -.920E-03 0.106E-02 -.339E-01
-.399E+01 0.478E+00 0.108E+04 0.397E+01 -.451E+00 -.108E+04 0.190E-01 -.287E-01 -.360E+00 0.158E-02 -.124E-03 -.342E-01
-.175E+00 -.613E+01 0.108E+04 0.166E+00 0.609E+01 -.108E+04 0.808E-02 0.318E-01 -.370E+00 0.152E-02 -.483E-03 -.337E-01
0.322E+01 0.156E+01 0.108E+04 -.324E+01 -.157E+01 -.108E+04 0.199E-01 0.115E-02 -.298E+00 0.774E-03 -.362E-03 -.347E-01
0.307E+01 -.463E+01 0.107E+04 -.309E+01 0.461E+01 -.107E+04 0.225E-01 0.262E-01 -.362E+00 -.111E-02 -.185E-04 -.342E-01
-.333E+01 0.426E+01 0.106E+04 0.329E+01 -.426E+01 -.106E+04 0.385E-01 0.387E-02 -.415E+00 -.113E-03 0.139E-02 -.339E-01
0.266E+00 0.603E+00 0.105E+04 -.297E+00 -.619E+00 -.105E+04 0.309E-01 0.208E-01 -.425E+00 -.803E-03 0.253E-03 -.342E-01
0.711E+00 0.667E+01 0.106E+04 -.753E+00 -.669E+01 -.106E+04 0.381E-01 0.209E-01 -.375E+00 0.101E-02 0.453E-04 -.348E-01
0.234E-02 -.322E+01 0.105E+04 -.120E-01 0.316E+01 -.105E+04 0.858E-02 0.717E-01 -.483E+00 -.145E-03 0.848E-03 -.336E-01
0.134E+02 0.192E+02 -.761E+03 -.132E+02 -.191E+02 0.761E+03 -.210E+00 -.886E-01 0.332E-01 0.934E-03 -.586E-04 -.370E-01
0.160E+02 -.541E+01 -.739E+03 -.160E+02 0.539E+01 0.739E+03 0.207E-01 0.191E-01 0.353E+00 -.629E-03 0.619E-03 -.366E-01
0.967E+01 0.941E+01 -.780E+03 -.963E+01 -.942E+01 0.780E+03 -.197E-01 0.506E-02 0.322E+00 -.144E-02 0.212E-03 -.371E-01
0.190E+01 -.440E+01 -.771E+03 -.191E+01 0.438E+01 0.770E+03 0.255E-01 0.211E-01 0.408E+00 -.185E-02 0.611E-03 -.370E-01
0.215E+01 0.148E+02 -.784E+03 -.215E+01 -.148E+02 0.783E+03 -.804E-02 0.225E-01 0.358E+00 0.362E-03 -.910E-03 -.370E-01
-.472E+01 -.517E+01 -.785E+03 0.474E+01 0.519E+01 0.785E+03 -.103E-01 -.122E-01 0.407E+00 -.291E-03 -.129E-02 -.368E-01
0.261E+01 0.562E+01 -.787E+03 -.262E+01 -.564E+01 0.787E+03 0.187E-01 0.361E-01 0.395E+00 0.232E-04 -.159E-02 -.371E-01
0.709E+01 -.602E+01 -.778E+03 -.707E+01 0.608E+01 0.778E+03 -.127E-01 -.540E-01 0.413E+00 -.121E-02 0.309E-04 -.362E-01
-.171E+02 -.813E+01 -.742E+03 0.171E+02 0.810E+01 0.742E+03 0.265E-01 0.225E-01 0.321E+00 0.522E-03 0.296E-03 -.369E-01
-.103E+02 0.156E+02 -.742E+03 0.103E+02 -.156E+02 0.741E+03 -.234E-02 0.161E-01 0.339E+00 0.135E-02 0.777E-03 -.373E-01
-.138E+01 -.100E+02 -.715E+03 0.142E+01 0.100E+02 0.715E+03 -.353E-01 0.210E-01 0.294E+00 0.196E-02 0.294E-03 -.364E-01
-.106E+02 0.623E+01 -.767E+03 0.106E+02 -.636E+01 0.767E+03 -.833E-02 0.121E+00 0.465E+00 -.846E-03 0.101E-02 -.373E-01
-.681E+01 -.168E+02 -.752E+03 0.677E+01 0.169E+02 0.752E+03 0.361E-01 -.829E-01 0.506E+00 0.115E-02 -.998E-03 -.365E-01
-.150E+01 -.186E+01 -.791E+03 0.150E+01 0.187E+01 0.791E+03 0.134E-01 0.519E-02 0.344E+00 -.354E-03 -.390E-04 -.366E-01
0.456E+01 -.190E+02 -.764E+03 -.457E+01 0.190E+02 0.763E+03 0.154E-01 0.288E-02 0.371E+00 0.343E-03 0.389E-03 -.359E-01
-.344E+01 0.675E+01 -.786E+03 0.344E+01 -.674E+01 0.786E+03 -.735E-03 -.125E-02 0.378E+00 -.350E-04 0.606E-03 -.365E-01
0.161E+02 0.625E+02 -.239E+04 -.168E+02 -.635E+02 0.239E+04 0.712E+00 0.923E+00 0.267E+01 0.114E-02 0.956E-03 -.166E-01
0.252E+02 0.625E+02 -.261E+04 -.253E+02 -.628E+02 0.261E+04 0.564E-01 0.301E+00 0.914E+00 0.265E-03 -.980E-03 -.153E-01
0.707E+02 0.532E+02 -.252E+04 -.713E+02 -.539E+02 0.252E+04 0.546E+00 0.663E+00 0.226E+01 -.407E-03 0.637E-03 -.151E-01
-.163E+02 0.671E+02 -.259E+04 0.164E+02 -.673E+02 0.259E+04 -.562E-01 0.173E+00 0.790E+00 0.596E-03 -.419E-03 -.161E-01
0.236E+02 -.819E+02 -.246E+04 -.235E+02 0.827E+02 0.246E+04 -.170E+00 -.760E+00 0.162E+01 0.540E-03 0.776E-03 -.159E-01
0.977E+01 -.240E+02 -.263E+04 -.984E+01 0.240E+02 0.263E+04 0.670E-01 -.169E-01 0.813E+00 -.322E-03 -.235E-03 -.151E-01
0.502E+02 -.307E+02 -.258E+04 -.505E+02 0.309E+02 0.258E+04 0.310E+00 -.213E+00 0.109E+01 -.106E-02 0.866E-03 -.154E-01
0.736E+01 0.897E+01 -.264E+04 -.736E+01 -.895E+01 0.264E+04 0.909E-02 -.140E-01 0.909E+00 -.106E-03 -.129E-02 -.154E-01
0.148E+02 0.203E+02 -.264E+04 -.148E+02 -.204E+02 0.264E+04 0.335E-01 0.117E+00 0.919E+00 -.681E-03 -.630E-03 -.149E-01
0.328E+01 0.118E+02 -.262E+04 -.331E+01 -.119E+02 0.262E+04 0.569E-01 0.109E-01 0.943E+00 -.111E-02 0.889E-03 -.156E-01
-.242E+02 0.192E+02 -.263E+04 0.242E+02 -.193E+02 0.263E+04 0.268E-01 0.797E-01 0.869E+00 -.185E-03 0.178E-04 -.157E-01
-.790E+02 0.215E+02 -.251E+04 0.796E+02 -.217E+02 0.251E+04 -.565E+00 0.206E+00 0.773E+00 0.378E-03 0.119E-02 -.173E-01
-.115E+02 -.190E+02 -.264E+04 0.115E+02 0.191E+02 0.264E+04 -.389E-01 -.336E-01 0.867E+00 0.192E-03 -.169E-02 -.156E-01
-.451E+02 -.836E+02 -.247E+04 0.456E+02 0.842E+02 0.247E+04 -.439E+00 -.571E+00 0.209E+00 0.959E-03 0.162E-03 -.172E-01
-.568E+01 -.487E+02 -.263E+04 0.569E+01 0.488E+02 0.262E+04 -.825E-02 -.563E-01 0.833E+00 0.240E-03 -.624E-03 -.153E-01
-.325E+02 -.284E+02 -.262E+04 0.325E+02 0.284E+02 0.262E+04 -.716E-02 -.186E-01 0.867E+00 -.436E-03 0.248E-03 -.162E-01
-.645E+02 0.629E+02 -.300E+03 0.699E+02 -.687E+02 0.301E+03 -.548E+01 0.574E+01 -.166E+01 0.214E-03 -.504E-05 -.289E-03
-.553E+02 -.713E+02 -.287E+03 0.593E+02 0.771E+02 0.285E+03 -.417E+01 -.560E+01 0.232E+01 0.179E-03 0.301E-03 -.217E-03
-.431E+02 0.214E+02 -.307E+03 0.509E+02 -.239E+02 0.309E+03 -.774E+01 0.251E+01 -.120E+01 -.257E-03 0.135E-03 0.518E-04
0.171E+02 -.951E+02 -.316E+03 -.173E+02 0.103E+03 0.317E+03 0.377E-01 -.815E+01 -.943E+00 -.202E-03 0.257E-03 0.353E-03
-.484E+01 -.247E+02 -.177E+04 -.356E+02 0.262E+02 0.178E+04 0.403E+02 -.178E+01 -.846E+01 0.325E-03 0.124E-02 -.128E-02
0.172E+03 0.782E+01 -.183E+04 -.209E+03 -.350E+02 0.182E+04 0.360E+02 0.271E+02 0.761E+01 -.142E-02 0.821E-03 0.162E-02
-.274E+03 0.115E+03 -.151E+04 0.314E+03 -.125E+03 0.149E+04 -.402E+02 0.105E+02 0.245E+02 0.472E-02 -.129E-02 0.140E-02
0.180E+03 -.172E+03 -.155E+04 -.215E+03 0.207E+03 0.153E+04 0.345E+02 -.345E+02 0.143E+02 -.389E-02 0.391E-02 0.329E-02
0.763E+01 0.144E+03 -.166E+04 -.944E+01 -.147E+03 0.167E+04 0.239E+01 0.303E+01 -.652E+01 0.231E-04 -.554E-03 0.629E-02
-----------------------------------------------------------------------------------------------
-.561E+02 0.421E+00 -.284E+02 0.114E-12 0.284E-12 0.296E-11 0.561E+02 -.425E+00 0.299E+02 -.340E-03 0.463E-02 -.152E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00378 6.36628 0.01680 0.001258 -0.002621 -0.011802
9.61932 8.76644 0.01348 -0.002884 0.001490 -0.010806
8.23321 6.36683 0.01206 0.000564 -0.001019 -0.015527
6.84531 8.76746 0.01883 -0.000111 0.000564 -0.014957
12.38978 3.96392 0.01774 0.003043 -0.004428 -0.010623
11.00560 1.56196 0.02718 0.002626 -0.003322 -0.008746
9.61942 3.96367 0.01633 0.000661 -0.003399 -0.015122
2.69109 1.56647 0.02241 0.000536 -0.001614 -0.010243
15.16110 8.76631 0.02379 0.000550 -0.001563 -0.014679
13.77293 6.36714 0.01409 0.000954 -0.003010 -0.005810
12.38901 8.76470 0.02097 0.002130 -0.003111 -0.004549
5.45926 6.36668 0.01042 -0.001338 0.001463 -0.013887
8.23216 1.56125 0.02352 0.001495 -0.005452 -0.009204
6.84713 3.96313 0.01367 -0.000425 -0.002437 -0.017298
5.46077 1.56312 0.02733 -0.001205 -0.000581 0.001013
4.07438 3.96378 0.01678 0.000199 -0.002690 0.001365
12.39020 7.16190 2.31637 0.001839 0.000578 -0.009548
11.00771 4.75968 2.30940 0.003278 0.003902 -0.021224
9.62125 7.16571 2.30798 0.004980 0.001231 -0.022790
13.77791 4.76175 2.30924 0.005287 0.001357 -0.007204
11.00623 9.56264 2.32108 0.004966 0.006203 -0.012443
4.08426 2.36719 2.32808 0.018363 0.011410 0.023107
8.23729 9.56995 2.31006 0.003753 0.008658 -0.014483
12.39896 2.36247 2.32188 0.007231 0.003950 -0.012533
8.23441 4.76105 2.30196 0.002590 -0.002183 -0.022831
6.84668 7.16328 2.30259 0.000317 -0.000624 -0.034289
5.46238 4.76080 2.30421 0.003112 -0.006025 -0.004735
15.16100 7.16080 2.30974 -0.000374 -0.000861 -0.015546
9.62033 2.35894 2.31572 -0.003989 0.003967 -0.021806
13.77512 9.56233 2.32280 -0.000722 0.004001 -0.009768
6.84787 2.36283 2.31998 -0.003098 0.008038 -0.000845
16.54953 9.56130 2.32520 -0.001214 0.009031 -0.018566
5.47210 3.16307 4.58930 0.030046 0.022116 0.053823
4.07276 5.55769 4.55360 -0.000129 0.002628 -0.009848
2.69597 3.15893 4.58357 0.015754 0.004653 -0.007020
12.38887 5.55458 4.56678 0.006088 0.003736 -0.014530
6.84749 0.75954 4.58509 -0.001745 0.001136 -0.009856
11.00558 7.96268 4.57619 0.003914 0.006663 -0.018350
4.07740 0.76394 4.58167 0.008096 0.013362 -0.014287
13.77776 7.96554 4.57273 0.006394 0.006254 -0.011477
9.62718 5.55870 4.55268 0.012467 0.000362 -0.041624
8.23884 3.15547 4.56157 0.012424 0.001266 -0.019096
6.85321 5.56145 4.54201 0.004114 0.022524 -0.026285
11.01391 3.14845 4.56606 0.014314 -0.001609 -0.040638
8.23309 7.98010 4.54896 -0.002011 0.033895 -0.058969
1.30637 0.76253 4.58234 0.007679 0.012440 -0.011707
5.46255 7.96477 4.56787 0.001922 0.022361 -0.038070
9.62123 0.75919 4.58342 0.004225 0.008756 -0.018258
6.84663 3.95572 6.84039 -0.007685 0.001315 -0.030829
5.45790 1.54727 6.88787 -0.011299 -0.020965 0.011186
4.05781 3.96329 6.86530 -0.029835 0.018856 0.030383
8.23671 1.55262 6.87933 0.011714 -0.008142 -0.016776
5.46286 6.37682 6.81429 -0.009302 0.045526 -0.038276
15.15973 8.76132 6.88475 0.002844 0.015705 -0.007072
13.76225 6.36805 6.84530 0.002773 0.012729 0.006313
12.38966 8.76148 6.88380 0.007208 0.003529 -0.002160
2.68671 1.55379 6.88611 0.008842 0.012668 -0.000868
12.38682 3.95738 6.87428 0.022626 0.008728 -0.004547
11.00531 1.55447 6.88536 0.016350 0.002839 -0.010504
9.64685 3.95440 6.83325 0.062469 0.006957 -0.073473
9.62150 8.76555 6.87554 0.019913 0.035909 -0.005329
8.26115 6.39896 6.79731 0.051257 0.085613 -0.087194
6.85090 8.76517 6.87555 -0.000746 0.030466 -0.009810
11.00797 6.36161 6.87149 0.026868 0.014488 -0.009022
8.21759 3.95226 9.28441 -0.064295 -0.124413 0.122549
8.11608 5.38719 8.76282 -0.244933 0.162626 -0.048675
5.57720 4.85660 9.50421 0.152298 0.008160 -0.000970
4.67143 6.10090 9.47238 -0.123991 0.036388 -0.029250
7.54243 4.63965 9.09113 -0.078421 -0.244090 -0.230934
4.64889 5.13149 9.35837 -0.086126 -0.085358 0.182176
8.72702 3.62485 11.18006 -0.227098 -0.061362 0.518194
6.58916 4.87873 11.55717 -0.247703 0.310596 0.285371
7.54868 3.90039 12.00172 0.568345 -0.450215 0.102094
-----------------------------------------------------------------------------------
total drift: -0.000131 0.000020 -0.003571
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.8350322197 eV
energy without entropy= -454.8395934685 energy(sigma->0) = -454.83655264
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.203 7.791
3 0.374 0.214 7.203 7.791
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.202 7.791
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.203 7.791
8 0.376 0.214 7.202 7.792
9 0.375 0.214 7.202 7.791
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.374 0.213 7.203 7.791
13 0.375 0.214 7.203 7.791
14 0.375 0.213 7.203 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.197 7.836
18 0.366 0.274 7.197 7.837
19 0.366 0.273 7.197 7.836
20 0.366 0.274 7.198 7.837
21 0.365 0.272 7.198 7.836
22 0.366 0.273 7.198 7.836
23 0.366 0.273 7.197 7.836
24 0.366 0.274 7.195 7.835
25 0.366 0.274 7.197 7.837
26 0.365 0.274 7.199 7.838
27 0.365 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.198 7.837
30 0.365 0.273 7.197 7.835
31 0.365 0.273 7.198 7.836
32 0.366 0.273 7.195 7.834
33 0.367 0.277 7.188 7.831
34 0.366 0.274 7.200 7.840
35 0.366 0.275 7.194 7.834
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.199 7.836
38 0.365 0.272 7.199 7.835
39 0.365 0.273 7.198 7.836
40 0.365 0.272 7.199 7.836
41 0.367 0.275 7.199 7.840
42 0.366 0.274 7.199 7.840
43 0.367 0.275 7.200 7.842
44 0.366 0.275 7.199 7.840
45 0.367 0.274 7.202 7.843
46 0.366 0.274 7.198 7.837
47 0.366 0.275 7.196 7.837
48 0.365 0.273 7.199 7.837
49 0.359 0.225 7.201 7.785
50 0.374 0.213 7.208 7.795
51 0.363 0.211 7.209 7.783
52 0.375 0.214 7.207 7.796
53 0.372 0.217 7.217 7.806
54 0.375 0.215 7.204 7.794
55 0.377 0.216 7.207 7.800
56 0.376 0.215 7.202 7.793
57 0.375 0.214 7.203 7.793
58 0.376 0.216 7.203 7.794
59 0.376 0.215 7.202 7.793
60 0.378 0.218 7.217 7.813
61 0.377 0.218 7.200 7.795
62 0.385 0.226 7.224 7.835
63 0.376 0.216 7.203 7.795
64 0.376 0.217 7.203 7.795
65 1.161 0.649 0.358 2.168
66 1.155 0.661 0.347 2.163
67 1.168 0.655 0.353 2.176
68 1.180 0.631 0.352 2.162
69 0.149 0.639 0.000 0.787
70 0.148 0.638 0.000 0.786
71 0.155 0.622 0.000 0.778
72 0.156 0.623 0.000 0.779
73 0.521 0.699 0.110 1.330
--------------------------------------------------
tot 29.48 21.46 462.39 513.34
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.001 0.001
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 0.001 0.001
24 0.000 -0.000 0.001 0.001
25 0.000 -0.000 0.000 0.000
26 0.000 -0.000 0.000 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 0.001 0.001
30 0.000 -0.000 0.000 0.000
31 0.000 -0.000 0.000 0.000
32 0.000 -0.000 0.001 0.001
33 -0.000 0.000 0.000 0.000
34 -0.000 -0.000 0.000 0.000
35 0.000 -0.000 0.001 0.001
36 -0.000 -0.000 0.000 0.000
37 0.000 -0.000 0.000 0.000
38 -0.000 -0.000 -0.000 -0.000
39 0.000 -0.000 0.001 0.001
40 0.000 -0.000 0.000 0.000
41 0.000 -0.000 0.000 0.000
42 -0.000 -0.000 0.000 0.000
43 -0.000 -0.000 0.000 0.000
44 0.000 -0.000 0.001 0.001
45 0.000 -0.000 0.001 0.001
46 0.000 -0.000 0.001 0.001
47 0.000 -0.000 0.001 0.001
48 0.000 -0.000 0.000 0.000
49 0.000 -0.000 0.001 0.001
50 0.000 -0.000 0.000 0.000
51 0.000 -0.000 0.001 0.001
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 -0.001 -0.000 -0.001
72 -0.000 -0.001 -0.000 -0.001
73 -0.000 -0.003 -0.000 -0.003
--------------------------------------------------
tot 0.00 -0.00 0.02 0.02
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): 5483.755
User time (sec): 5005.822
System time (sec): 477.933
Elapsed time (sec): 5487.655
Maximum memory used (kb): 207728.
Average memory used (kb): N/A
Minor page faults: 542571
Major page faults: 7
Voluntary context switches: 3515