iterations/neb1_max2_image03_iter38_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 16:02:30
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80
25 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 23 2.79 26 2.79
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.80
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 5 2.77 15 2.77 6 2.77 2 2.77 4 2.77 23 2.80 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 10 2.77 15 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 26 2.80 27 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.000- 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 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 30 2.77 28 2.77 20 2.77
18 2.77 1 2.80 11 2.80 10 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 24 2.77 29 2.77 25 2.77 17 2.77 44 2.78
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.78 25 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.75 36 2.77 28 2.77 18 2.77 24 2.77 27 2.77 22 2.77 17 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 38 2.77 39 2.77 19 2.77 23 2.77 30 2.77 37 2.77 17 2.77 31 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 31 2.77 23 2.77 20 2.77 24 2.77 21 2.77
39 2.77 15 2.79 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.75 24 2.77 21 2.77 22 2.77 39 2.77 19 2.77 32 2.77 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 20 2.77 18 2.77 22 2.77 46 2.77 29 2.77
32 2.78 6 2.80 8 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.75 41 2.76 31 2.77 42 2.77 18 2.77 27 2.77 26 2.77 29 2.78
19 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.78 47 2.78
23 2.78 4 2.79 12 2.80 3 2.80
27 0.244 0.496 0.079- 43 2.76 34 2.76 22 2.77 28 2.77 20 2.77 31 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 20 2.77 26 2.77 27 2.77 17 2.77 30 2.77
47 2.78 9 2.79 10 2.80 12 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 18 2.77 31 2.77 32 2.77 24 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 48 2.77 17 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 25 2.77 27 2.77 29 2.77
37 2.78 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 46 2.76 48 2.77 26 2.77 47 2.77 28 2.77 29 2.77 30 2.77 23 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 22 2.76 31 2.76 49 2.76 39 2.77 37 2.77 43 2.77 34 2.78 35 2.78
27 2.78 42 2.78 51 2.78 50 2.82
34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 36 2.77 35 2.77 47 2.77 33 2.78 43 2.78
40 2.78 53 2.79 51 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.77 22 2.77 39 2.77 46 2.77 36 2.77 34 2.77
33 2.78 20 2.78 58 2.81 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 38 2.77
55 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 30 2.77 33 2.77 42 2.77 21 2.77 48 2.77 38 2.77 39 2.77
31 2.78 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 40 2.77 19 2.77 45 2.77 37 2.77 41 2.77 39 2.77
36 2.77 64 2.80 61 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 22 2.77 46 2.77 37 2.77
38 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.78
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.75 62 2.76 36 2.76 25 2.76 19 2.77 42 2.77 38 2.77 44 2.78
43 2.78 45 2.79 60 2.80 64 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.77 44 2.77 37 2.77 49 2.77 41 2.77 25 2.77
33 2.78 43 2.78 60 2.79 52 2.82
43 0.328 0.579 0.157- 25 2.75 26 2.76 27 2.76 47 2.77 33 2.77 34 2.78 62 2.78 41 2.78
42 2.78 45 2.79 49 2.79 53 2.80
44 0.829 0.328 0.157- 24 2.76 46 2.76 29 2.76 35 2.77 48 2.77 42 2.77 36 2.77 41 2.78
18 2.78 60 2.78 58 2.80 59 2.81
45 0.327 0.831 0.157- 23 2.75 62 2.75 46 2.76 39 2.76 19 2.76 26 2.76 38 2.77 47 2.77
43 2.79 41 2.79 61 2.81 63 2.82
46 0.078 0.079 0.158- 45 2.76 32 2.76 44 2.76 35 2.77 48 2.77 24 2.77 39 2.77 47 2.78
23 2.78 57 2.79 63 2.80 59 2.80
47 0.078 0.828 0.158- 53 2.76 32 2.77 43 2.77 45 2.77 34 2.77 40 2.77 48 2.77 46 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 32 2.77 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.412 0.410 0.235- 33 2.76 52 2.76 50 2.77 42 2.77 53 2.78 60 2.79 51 2.79 43 2.79
62 2.82
50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 52 2.78 57 2.78 51 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.78 33 2.78 53 2.79 55 2.79 49 2.79
34 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 50 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.661 0.236- 47 2.76 54 2.77 63 2.78 49 2.78 55 2.79 51 2.79 34 2.79 62 2.79
43 2.80
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.77 53 2.77 63 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 54 2.77 40 2.78 36 2.78 53 2.79 51 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.81
58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.80 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.76 52 2.77 63 2.77 57 2.77 54 2.77 58 2.77 48 2.80 46 2.80
44 2.81
60 0.663 0.411 0.236- 58 2.75 59 2.76 66 2.77 64 2.77 52 2.78 44 2.78 49 2.79 42 2.79
41 2.80 62 2.80
61 0.411 0.912 0.237- 62 2.74 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80
45 2.81
62 0.412 0.665 0.234- 66 2.11 61 2.74 45 2.75 64 2.75 41 2.76 63 2.76 43 2.78 53 2.79
60 2.80 49 2.82
63 0.161 0.912 0.237- 62 2.76 57 2.76 59 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.75 58 2.77 60 2.77 56 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.533 0.420 0.326- 69 1.01 66 1.63
66 0.459 0.570 0.300- 69 1.03 65 1.63 62 2.11 60 2.77
67 0.246 0.508 0.330- 70 0.98 68 1.55
68 0.102 0.644 0.329- 70 0.97 67 1.55
69 0.440 0.508 0.321- 65 1.01 66 1.03
70 0.152 0.549 0.318- 68 0.97 67 0.98
71 0.599 0.335 0.381-
72 0.348 0.459 0.398-
73 0.477 0.462 0.397-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660860160 0.662992470 0.000644440
0.411077220 0.913008950 0.000560420
0.410984040 0.663083280 0.000586670
0.160815120 0.913057870 0.000860050
0.910875830 0.412890200 0.000682300
0.911158000 0.162700520 0.001051280
0.661064960 0.412862250 0.000705610
0.160980570 0.163055570 0.000735390
0.910922690 0.912992470 0.001048940
0.910639420 0.663154400 0.000552100
0.660844220 0.912944780 0.000795480
0.160871220 0.663053570 0.000512800
0.661051980 0.162728030 0.000893410
0.411138950 0.412805380 0.000639630
0.411088670 0.162783170 0.000853300
0.160974470 0.412862850 0.000497420
0.744462070 0.745808970 0.079740540
0.744776590 0.495500360 0.079661260
0.494540420 0.746101610 0.079584460
0.994520190 0.495777460 0.079412600
0.494613610 0.995796400 0.079946150
0.244764650 0.246025740 0.079786830
0.244541210 0.996314600 0.079604110
0.994918660 0.245686850 0.079934530
0.494576940 0.495768960 0.079484170
0.244378850 0.745812850 0.079581670
0.244497510 0.495686420 0.079331360
0.994590810 0.745623550 0.079711000
0.744839670 0.245434950 0.079885550
0.744478780 0.995737410 0.080052940
0.494628190 0.245733170 0.079853080
0.994888860 0.995210720 0.080315990
0.328388030 0.328306410 0.157298970
0.077789510 0.578395980 0.156722260
0.077936120 0.328366460 0.157420020
0.827954250 0.578165720 0.157187480
0.578138080 0.078780620 0.157826540
0.577997470 0.828791130 0.157590510
0.327869450 0.079020040 0.157656120
0.827730640 0.829244120 0.157504510
0.578734710 0.578363220 0.156951280
0.578937300 0.328231410 0.157205930
0.328085170 0.578554430 0.156655180
0.828850390 0.327721420 0.157488420
0.327140970 0.830555730 0.156807540
0.077929350 0.078676250 0.157796740
0.078341630 0.828165370 0.157894980
0.828312850 0.078424830 0.157953390
0.412157030 0.410107530 0.235065490
0.411730110 0.160790950 0.236914060
0.160475750 0.410311590 0.235384600
0.661816080 0.161247180 0.236992570
0.161170740 0.661499560 0.235506590
0.910949360 0.911757220 0.237161190
0.909356640 0.662330280 0.235479660
0.661050080 0.911951600 0.236961950
0.161274700 0.160974020 0.236890580
0.910857430 0.411430150 0.236639720
0.911423900 0.161308100 0.237117110
0.663007070 0.410983240 0.235921600
0.411310560 0.912121850 0.236721000
0.411509540 0.664749340 0.234060930
0.161480690 0.912048770 0.236881950
0.661356070 0.661761910 0.236594670
0.532903830 0.419816680 0.325684200
0.458841470 0.569854860 0.299527230
0.246469910 0.508460890 0.329850840
0.101867820 0.643774770 0.329482280
0.439930630 0.507633010 0.321248340
0.151523340 0.548732530 0.317966390
0.598660270 0.334556210 0.380909660
0.348164710 0.458898660 0.397938010
0.477375940 0.462459670 0.397415460
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 0.970587
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
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66086016 0.66299247 0.00064444
0.41107722 0.91300895 0.00056042
0.41098404 0.66308328 0.00058667
0.16081512 0.91305787 0.00086005
0.91087583 0.41289020 0.00068230
0.91115800 0.16270052 0.00105128
0.66106496 0.41286225 0.00070561
0.16098057 0.16305557 0.00073539
0.91092269 0.91299247 0.00104894
0.91063942 0.66315440 0.00055210
0.66084422 0.91294478 0.00079548
0.16087122 0.66305357 0.00051280
0.66105198 0.16272803 0.00089341
0.41113895 0.41280538 0.00063963
0.41108867 0.16278317 0.00085330
0.16097447 0.41286285 0.00049742
0.74446207 0.74580897 0.07974054
0.74477659 0.49550036 0.07966126
0.49454042 0.74610161 0.07958446
0.99452019 0.49577746 0.07941260
0.49461361 0.99579640 0.07994615
0.24476465 0.24602574 0.07978683
0.24454121 0.99631460 0.07960411
0.99491866 0.24568685 0.07993453
0.49457694 0.49576896 0.07948417
0.24437885 0.74581285 0.07958167
0.24449751 0.49568642 0.07933136
0.99459081 0.74562355 0.07971100
0.74483967 0.24543495 0.07988555
0.74447878 0.99573741 0.08005294
0.49462819 0.24573317 0.07985308
0.99488886 0.99521072 0.08031599
0.32838803 0.32830641 0.15729897
0.07778951 0.57839598 0.15672226
0.07793612 0.32836646 0.15742002
0.82795425 0.57816572 0.15718748
0.57813808 0.07878062 0.15782654
0.57799747 0.82879113 0.15759051
0.32786945 0.07902004 0.15765612
0.82773064 0.82924412 0.15750451
0.57873471 0.57836322 0.15695128
0.57893730 0.32823141 0.15720593
0.32808517 0.57855443 0.15665518
0.82885039 0.32772142 0.15748842
0.32714097 0.83055573 0.15680754
0.07792935 0.07867625 0.15779674
0.07834163 0.82816537 0.15789498
0.82831285 0.07842483 0.15795339
0.41215703 0.41010753 0.23506549
0.41173011 0.16079095 0.23691406
0.16047575 0.41031159 0.23538460
0.66181608 0.16124718 0.23699257
0.16117074 0.66149956 0.23550659
0.91094936 0.91175722 0.23716119
0.90935664 0.66233028 0.23547966
0.66105008 0.91195160 0.23696195
0.16127470 0.16097402 0.23689058
0.91085743 0.41143015 0.23663972
0.91142390 0.16130810 0.23711711
0.66300707 0.41098324 0.23592160
0.41131056 0.91212185 0.23672100
0.41150954 0.66474934 0.23406093
0.16148069 0.91204877 0.23688195
0.66135607 0.66176191 0.23659467
0.53290383 0.41981668 0.32568420
0.45884147 0.56985486 0.29952723
0.24646991 0.50846089 0.32985084
0.10186782 0.64377477 0.32948228
0.43993063 0.50763301 0.32124834
0.15152334 0.54873253 0.31796639
0.59866027 0.33455621 0.38090966
0.34816471 0.45889866 0.39793801
0.47737594 0.46245967 0.39741546
position of ions in cartesian coordinates (Angst):
11.00215490 6.36574632 0.01872254
9.61879032 8.76628865 0.01628155
8.23230699 6.36661824 0.01704418
6.84443088 8.76675836 0.02498653
12.38762416 3.96438028 0.01982246
11.00383878 1.56217496 0.03054222
9.61784134 3.96411191 0.02049967
2.68866558 1.56558399 0.02136485
15.16043520 8.76613042 0.03047424
13.77232998 6.36730110 0.01603984
12.38757610 8.76567252 0.02311061
5.45916672 6.36633297 0.01489808
8.23109110 1.56243910 0.02595572
6.84662165 3.96356587 0.01858279
5.46007879 1.56296853 0.02479042
4.07339191 3.96411767 0.01445125
12.38812989 7.16091196 2.31665502
11.00404389 4.75756473 2.31435175
9.61889603 7.16372175 2.31212052
13.77446204 4.76022532 2.30712757
11.00387786 9.56117536 2.32262849
4.07751214 2.36222509 2.31799986
8.23422303 9.56615088 2.31269140
12.39251526 2.35897123 2.32229090
8.23159461 4.76014371 2.30920685
6.84377924 7.16094921 2.31203946
5.45853167 4.75935119 2.30476736
15.16025410 7.15913164 2.31579681
9.61851836 2.35655260 2.32086791
13.77378075 9.56060897 2.32573099
6.84610212 2.35941597 2.31992458
16.54713234 9.55555193 2.33337323
5.46075481 3.15224594 4.56991448
4.06875315 5.55349004 4.55315967
2.68435267 3.15282251 4.57343128
12.38447742 5.55127919 4.56667543
6.84647486 0.75641499 4.58524166
11.00256107 7.95766819 4.57838442
4.07309905 0.75871379 4.58029055
13.77383863 7.96201759 4.57588592
9.62250038 5.55317550 4.55981325
8.23815351 3.15152582 4.56721145
6.84463421 5.55501141 4.55121083
11.00608759 3.14662914 4.57541846
8.23112236 7.97461106 4.55563726
1.30013262 0.75541288 4.58437590
5.45945836 7.95165993 4.58723001
9.61816497 0.75299886 4.58892696
6.84295361 3.93766237 6.82921946
5.45614660 1.54384016 6.88292488
4.05371987 3.93962166 6.83849038
8.23135358 1.54822066 6.88520578
5.45387290 6.35141209 6.84203448
15.15388334 8.75427012 6.89010460
13.75353946 6.35938828 6.84125210
12.38435280 8.75613646 6.88431620
2.68038761 1.54559791 6.88224273
12.37932645 3.95036155 6.87495464
10.99906798 1.54880559 6.88882397
9.62895712 3.94607053 6.85409152
9.61645974 8.75777113 6.87731602
8.24736888 6.38261497 6.80003457
6.84621609 8.75706945 6.88199201
11.00083146 6.35393105 6.87364583
8.23548336 4.03088513 9.46191156
8.24609048 5.47148217 8.70198849
5.55121409 4.88200573 9.58296250
4.69813094 6.18122687 9.57225495
7.69150424 4.87405681 9.33303913
4.72179485 5.26867535 9.23769056
8.49188129 3.21225362 11.06634438
6.40394837 4.40613218 11.56105902
7.85624050 4.44032335 11.54587768
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4619 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4226308E+04 (-0.2538627E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem
Tr[quadrupol] -14401.904318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005080 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65738389
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403809.91455970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.85562112
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00424712
eigenvalues EBANDS = 2470.37830508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.30795798 eV
energy without entropy = 4226.30371087 energy(sigma->0) = 4226.30654228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4330564E+04 (-0.3930603E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem
Tr[quadrupol] -14401.904318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005080 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65738389
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403809.91455970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.85562112
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00191836
eigenvalues EBANDS = -1860.18290986
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.25558572 eV
energy without entropy = -104.25750408 energy(sigma->0) = -104.25622517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10184
total energy-change (2. order) :-0.3225717E+03 (-0.3017463E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem
Tr[quadrupol] -14401.904318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005080 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65738389
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403809.91455970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.85562112
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01027570
eigenvalues EBANDS = -2182.76295337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.82727189 eV
energy without entropy = -426.83754759 energy(sigma->0) = -426.83069712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10784
total energy-change (2. order) :-0.8595117E+01 (-0.8488269E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem
Tr[quadrupol] -14401.904318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005080 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65738389
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403809.91455970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.85562112
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01070298
eigenvalues EBANDS = -2191.35849797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.42238921 eV
energy without entropy = -435.43309219 energy(sigma->0) = -435.42595687
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11040
total energy-change (2. order) :-0.3029880E+00 (-0.3021642E+00)
number of electron 674.0000009 magnetization 69.8696534
augmentation part 188.2965356 magnetization 53.6408021
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem
Tr[quadrupol] -14401.904318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005080 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99550E+01 rms(broyden)= 0.99546E+01
rms(prec ) = 0.10032E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65738389
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403809.91455970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.85562112
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01082598
eigenvalues EBANDS = -2191.66160895
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.72537718 eV
energy without entropy = -435.73620316 energy(sigma->0) = -435.72898584
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9707
total energy-change (2. order) : 0.4652613E+02 (-0.1107018E+02)
number of electron 674.0000009 magnetization 67.2408665
augmentation part 199.4197766 magnetization 50.5828955
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.890256 electrons x Angstroem
Tr[quadrupol] -14388.473354
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023186 eV
added-field ion interaction 10.209218 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73680E+01 rms(broyden)= 0.73674E+01
rms(prec ) = 0.79448E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8848
0.8848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.83833481
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -402962.76650474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.44363857
PAW double counting = 52071.24517023 -50363.27153625
entropy T*S EENTRO = 0.01155150
eigenvalues EBANDS = -2917.17493775
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.19924687 eV
energy without entropy = -389.21079837 energy(sigma->0) = -389.20309737
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11386
total energy-change (2. order) :-0.4348266E+03 (-0.4617710E+02)
number of electron 674.0000008 magnetization 65.7537610
augmentation part 180.9840098 magnetization 46.4861142
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -6.588873 electrons x Angstroem
Tr[quadrupol] -14393.363652
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.270064 eV
added-field ion interaction -350.781546 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15534E+02 rms(broyden)= 0.15534E+02
rms(prec ) = 0.20897E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5829
1.0336 0.1321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1001.60069362
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403740.97474929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.95958523
PAW double counting = 55833.21348143 -54156.78765062
entropy T*S EENTRO = 0.00606332
eigenvalues EBANDS = -2172.51829368
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -824.02583323 eV
energy without entropy = -824.03189655 energy(sigma->0) = -824.02785434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9982
total energy-change (2. order) : 0.3276930E+03 (-0.1107273E+02)
number of electron 674.0000009 magnetization 62.8397294
augmentation part 195.5048923 magnetization 50.9789642
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 1.984357 electrons x Angstroem
Tr[quadrupol] -14402.764573
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.115197 eV
added-field ion interaction 93.802991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91676E+01 rms(broyden)= 0.91673E+01
rms(prec ) = 0.10244E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6148
1.3682 0.3172 0.1589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1447.34009691
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403510.60649141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.70765860
PAW double counting = 57786.48521073 -56134.21745334
entropy T*S EENTRO = -0.00627207
eigenvalues EBANDS = -2496.51062490
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.33283872 eV
energy without entropy = -496.32656665 energy(sigma->0) = -496.33074803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10174
total energy-change (2. order) : 0.6189865E+02 (-0.6605983E+01)
number of electron 674.0000009 magnetization 60.1547839
augmentation part 199.2830893 magnetization 50.2231828
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.743291 electrons x Angstroem
Tr[quadrupol] -14380.537970
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016163 eV
added-field ion interaction -26.265477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64467E+01 rms(broyden)= 0.64465E+01
rms(prec ) = 0.88780E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7078
1.6737 0.6809 0.3590 0.1175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.37066333
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -402887.20180178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.59822135
PAW double counting = 60628.29651215 -59006.67254818
entropy T*S EENTRO = -0.01248499
eigenvalues EBANDS = -2912.28778500
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.43418636 eV
energy without entropy = -434.42170138 energy(sigma->0) = -434.43002470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10310
total energy-change (2. order) : 0.5778194E+02 (-0.3768655E+01)
number of electron 674.0000009 magnetization 57.8517261
augmentation part 199.6872215 magnetization 41.7575489
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -2.281825 electrons x Angstroem
Tr[quadrupol] -14412.777949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.152324 eV
added-field ion interaction -107.864671 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30045E+01 rms(broyden)= 0.30043E+01
rms(prec ) = 0.43202E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7198
1.7330 0.7070 0.7070 0.3324 0.1197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1245.63530834
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403650.10152761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.88622890
PAW double counting = 61013.95595689 -59385.80839562
entropy T*S EENTRO = 0.00391229
eigenvalues EBANDS = -2020.69876606
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.65224611 eV
energy without entropy = -376.65615840 energy(sigma->0) = -376.65355021
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10496
total energy-change (2. order) :-0.1183407E+02 (-0.1911627E+01)
number of electron 674.0000010 magnetization 56.3363957
augmentation part 200.5795293 magnetization 41.0075566
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.440035 electrons x Angstroem
Tr[quadrupol] -14420.554050
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005665 eV
added-field ion interaction -23.426766 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46314E+01 rms(broyden)= 0.46309E+01
rms(prec ) = 0.61988E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7166
2.1527 0.7183 0.5076 0.5076 0.1201 0.2930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.21987262
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403695.39634370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57671280
PAW double counting = 61561.15845286 -59936.08740453
entropy T*S EENTRO = -0.00337061
eigenvalues EBANDS = -2066.42926800
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.48631180 eV
energy without entropy = -388.48294120 energy(sigma->0) = -388.48518827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9938
total energy-change (2. order) : 0.1700631E+02 (-0.4957447E+00)
number of electron 674.0000010 magnetization 55.2541888
augmentation part 200.7757202 magnetization 39.9883700
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.311583 electrons x Angstroem
Tr[quadrupol] -14414.463552
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002840 eV
added-field ion interaction -14.728912 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23488E+01 rms(broyden)= 0.23487E+01
rms(prec ) = 0.28685E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6719
2.0518 0.5342 0.5342 0.5902 0.5902 0.1200 0.2828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.92055090
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403593.24239319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53411468
PAW double counting = 62282.65468905 -60665.99485047
entropy T*S EENTRO = -0.01011884
eigenvalues EBANDS = -2151.81702581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.47999691 eV
energy without entropy = -371.46987807 energy(sigma->0) = -371.47662396
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10146
total energy-change (2. order) : 0.7002843E+00 (-0.1773051E+00)
number of electron 674.0000010 magnetization 54.3078525
augmentation part 201.0221313 magnetization 38.1973584
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.055823 electrons x Angstroem
Tr[quadrupol] -14408.265307
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000091 eV
added-field ion interaction 1.639504 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15399E+01 rms(broyden)= 0.15399E+01
rms(prec ) = 0.18144E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6369
2.0577 0.6133 0.6133 0.5437 0.5437 0.1200 0.3405 0.2627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.29171630
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403457.41610987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.70937375
PAW double counting = 62169.70682719 -60551.94753139
entropy T*S EENTRO = -0.01155321
eigenvalues EBANDS = -2303.58747212
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.77971260 eV
energy without entropy = -370.76815939 energy(sigma->0) = -370.77586153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10242
total energy-change (2. order) :-0.3338460E+01 (-0.1241083E+00)
number of electron 674.0000010 magnetization 51.9677006
augmentation part 201.0079425 magnetization 36.0392904
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.202321 electrons x Angstroem
Tr[quadrupol] -14404.790158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001198 eV
added-field ion interaction 6.545722 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12809E+01 rms(broyden)= 0.12809E+01
rms(prec ) = 0.13879E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6647
2.1280 0.8492 0.8492 0.5603 0.4794 0.4794 0.1200 0.2922 0.2243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.19682791
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403384.49218031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.64154802
PAW double counting = 62175.18071214 -60557.11311429
entropy T*S EENTRO = -0.01036628
eigenvalues EBANDS = -2381.99663685
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.11817290 eV
energy without entropy = -374.10780662 energy(sigma->0) = -374.11471747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10755
total energy-change (2. order) :-0.7495266E+01 (-0.1869314E+00)
number of electron 674.0000009 magnetization 49.5246668
augmentation part 201.0778872 magnetization 33.8041640
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.424872 electrons x Angstroem
Tr[quadrupol] -14398.667930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005281 eV
added-field ion interaction 11.210619 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13410E+01 rms(broyden)= 0.13409E+01
rms(prec ) = 0.15919E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7103
2.2136 0.9955 0.9955 0.6901 0.5789 0.5789 0.4536 0.1200 0.2704 0.2059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.85764122
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403276.44432866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.41884970
PAW double counting = 62345.43944826 -60728.23746592
entropy T*S EENTRO = -0.01050053
eigenvalues EBANDS = -2496.11211992
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.61343909 eV
energy without entropy = -381.60293857 energy(sigma->0) = -381.60993892
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10924
total energy-change (2. order) :-0.5445436E+01 (-0.1819624E+00)
number of electron 674.0000009 magnetization 47.6636400
augmentation part 200.6570962 magnetization 32.4933833
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.461338 electrons x Angstroem
Tr[quadrupol] -14398.111258
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006226 eV
added-field ion interaction 10.796330 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14234E+01 rms(broyden)= 0.14234E+01
rms(prec ) = 0.17734E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7036
2.2048 0.9831 0.9831 0.9366 0.6385 0.6385 0.1200 0.3713 0.3713 0.2938
0.1989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.44240723
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403294.75891509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.48437880
PAW double counting = 62379.34803523 -60760.52521328
entropy T*S EENTRO = -0.00991750
eigenvalues EBANDS = -2481.51468729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.05887515 eV
energy without entropy = -387.04895765 energy(sigma->0) = -387.05556931
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10629
total energy-change (2. order) :-0.2106949E+01 (-0.1085584E+00)
number of electron 674.0000009 magnetization 45.4167748
augmentation part 200.3516606 magnetization 30.1442821
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.411880 electrons x Angstroem
Tr[quadrupol] -14399.097698
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004963 eV
added-field ion interaction 9.638915 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11082E+01 rms(broyden)= 0.11081E+01
rms(prec ) = 0.13970E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7218
2.1800 1.5673 0.7037 0.7037 0.8525 0.8525 0.4829 0.4829 0.1200 0.2840
0.2372 0.1943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.28625577
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403331.82748112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.10486432
PAW double counting = 62323.65974842 -60703.18509773
entropy T*S EENTRO = -0.00590753
eigenvalues EBANDS = -2445.67324274
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.16582384 eV
energy without entropy = -389.15991632 energy(sigma->0) = -389.16385467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11012
total energy-change (2. order) :-0.3342070E+01 (-0.1100482E+00)
number of electron 674.0000009 magnetization 43.1540654
augmentation part 200.2499007 magnetization 28.8669990
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.459236 electrons x Angstroem
Tr[quadrupol] -14399.495458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006170 eV
added-field ion interaction 21.708658 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82353E+00 rms(broyden)= 0.82351E+00
rms(prec ) = 0.97034E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7300
2.3619 1.7916 1.0080 0.7350 0.7350 0.7332 0.4941 0.4941 0.1200 0.3190
0.2530 0.2530 0.1919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.35479137
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403337.74646959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.54662916
PAW double counting = 62238.96619109 -60617.58035339
entropy T*S EENTRO = -0.00576537
eigenvalues EBANDS = -2453.51795362
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.50789358 eV
energy without entropy = -392.50212821 energy(sigma->0) = -392.50597179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10852
total energy-change (2. order) :-0.3182828E+01 (-0.7385202E-01)
number of electron 674.0000009 magnetization 41.5027902
augmentation part 200.3576085 magnetization 28.1322895
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.591596 electrons x Angstroem
Tr[quadrupol] -14398.257690
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010239 eV
added-field ion interaction 33.260781 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72682E+00 rms(broyden)= 0.72681E+00
rms(prec ) = 0.84396E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7227
2.3869 1.9072 0.7885 0.7885 0.8674 0.8674 0.5157 0.5157 0.1200 0.3229
0.3229 0.2932 0.2277 0.1943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.90284538
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403300.35595395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.07061789
PAW double counting = 62201.25010330 -60580.11284152
entropy T*S EENTRO = -0.01056644
eigenvalues EBANDS = -2502.90996294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.69072153 eV
energy without entropy = -395.68015509 energy(sigma->0) = -395.68719939
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10602
total energy-change (2. order) :-0.2197787E+01 (-0.3687660E-01)
number of electron 674.0000009 magnetization 39.5489256
augmentation part 200.4597033 magnetization 26.8933435
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.684733 electrons x Angstroem
Tr[quadrupol] -14397.299236
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013717 eV
added-field ion interaction 40.540086 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71051E+00 rms(broyden)= 0.71050E+00
rms(prec ) = 0.81354E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7227
2.4033 1.9897 0.8690 0.8690 0.8681 0.8681 0.5437 0.5437 0.4023 0.4023
0.1200 0.2890 0.2527 0.2272 0.1917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.17867273
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403271.22668889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.33264368
PAW double counting = 62143.62543089 -60522.34982313
entropy T*S EENTRO = -0.01349488
eigenvalues EBANDS = -2539.91028569
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.88850853 eV
energy without entropy = -397.87501365 energy(sigma->0) = -397.88401024
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11255
total energy-change (2. order) :-0.1893149E+01 (-0.4344447E-01)
number of electron 674.0000009 magnetization 34.8754172
augmentation part 200.5071705 magnetization 23.0102045
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.768696 electrons x Angstroem
Tr[quadrupol] -14396.461362
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017287 eV
added-field ion interaction 43.217692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68818E+00 rms(broyden)= 0.68818E+00
rms(prec ) = 0.78065E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7940
2.8270 2.1779 1.2384 1.2384 0.7412 0.7412 0.6406 0.6406 0.5469 0.5469
0.1200 0.3251 0.2758 0.2414 0.1928 0.2093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.85270927
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403249.97355692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.99672157
PAW double counting = 62081.20374483 -60459.59532678
entropy T*S EENTRO = -0.01480034
eigenvalues EBANDS = -2564.72618614
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.78165776 eV
energy without entropy = -399.76685741 energy(sigma->0) = -399.77672431
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12856
total energy-change (2. order) :-0.3624635E+01 (-0.1683000E+00)
number of electron 674.0000009 magnetization 29.5881339
augmentation part 200.4533005 magnetization 19.2696096
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.854819 electrons x Angstroem
Tr[quadrupol] -14395.799057
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021377 eV
added-field ion interaction 48.059704 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65601E+00 rms(broyden)= 0.65600E+00
rms(prec ) = 0.72074E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8828
4.2102 2.1509 1.4656 1.4656 0.7587 0.7587 0.7728 0.5380 0.5380 0.5971
0.4096 0.1200 0.3079 0.2790 0.2390 0.1926 0.2037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.69063067
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403231.26422319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.53166382
PAW double counting = 61948.78482198 -60326.12785898
entropy T*S EENTRO = -0.01587054
eigenvalues EBANDS = -2590.48049322
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.40629271 eV
energy without entropy = -403.39042217 energy(sigma->0) = -403.40100253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12835
total energy-change (2. order) :-0.3629342E+01 (-0.1604103E+00)
number of electron 674.0000009 magnetization 25.7475790
augmentation part 200.2870140 magnetization 17.3225705
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.801317 electrons x Angstroem
Tr[quadrupol] -14395.702772
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018785 eV
added-field ion interaction 33.097583 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59464E+00 rms(broyden)= 0.59463E+00
rms(prec ) = 0.64174E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9449
5.5183 2.2133 1.5669 1.5669 0.7786 0.7786 0.7836 0.5456 0.5456 0.6069
0.4619 0.1200 0.3262 0.2922 0.2696 0.2375 0.1927 0.2032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.73110121
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403240.00487457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.82379715
PAW double counting = 61835.40878054 -60211.79469835
entropy T*S EENTRO = -0.01678909
eigenvalues EBANDS = -2568.65798794
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.03563429 eV
energy without entropy = -407.01884520 energy(sigma->0) = -407.03003792
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12068
total energy-change (2. order) :-0.2489391E+01 (-0.7919888E-01)
number of electron 674.0000009 magnetization 22.9244816
augmentation part 200.1574460 magnetization 16.2396785
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.662753 electrons x Angstroem
Tr[quadrupol] -14397.052971
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012850 eV
added-field ion interaction 29.351752 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57658E+00 rms(broyden)= 0.57657E+00
rms(prec ) = 0.60871E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9587
6.3249 2.2775 1.6097 1.6097 0.7902 0.7902 0.7376 0.6445 0.5509 0.5509
0.4171 0.1200 0.3556 0.3271 0.2734 0.2379 0.1914 0.2055 0.2005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.99120531
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403260.16383110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.81177743
PAW double counting = 61747.01362598 -60122.83507194
entropy T*S EENTRO = -0.02670928
eigenvalues EBANDS = -2545.79105823
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.52502508 eV
energy without entropy = -409.49831580 energy(sigma->0) = -409.51612199
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11428
total energy-change (2. order) :-0.1308688E+01 (-0.3397253E-01)
number of electron 674.0000009 magnetization 22.3433602
augmentation part 200.1143396 magnetization 16.9160840
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.533085 electrons x Angstroem
Tr[quadrupol] -14398.077008
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008314 eV
added-field ion interaction 20.427992 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53298E+00 rms(broyden)= 0.53297E+00
rms(prec ) = 0.54902E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9260
6.4715 2.2922 1.6264 1.6264 0.7922 0.7922 0.7052 0.6692 0.5514 0.5514
0.3907 0.1200 0.3187 0.3187 0.2613 0.2233 0.2171 0.2171 0.1874 0.1874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.07198193
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403277.37406136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.70446050
PAW double counting = 61678.38948927 -60053.86810369
entropy T*S EENTRO = -0.02908489
eigenvalues EBANDS = -2520.20343201
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.83371349 eV
energy without entropy = -410.80462860 energy(sigma->0) = -410.82401853
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10602
total energy-change (2. order) :-0.4267887E+00 (-0.2826850E-02)
number of electron 674.0000009 magnetization 22.4001016
augmentation part 200.1010817 magnetization 17.2755699
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.494479 electrons x Angstroem
Tr[quadrupol] -14398.382863
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007153 eV
added-field ion interaction 17.473280 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53438E+00 rms(broyden)= 0.53438E+00
rms(prec ) = 0.55063E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8994
6.3217 2.2706 1.6086 1.6086 0.7924 0.7924 0.6965 0.6965 0.5516 0.5516
0.3767 0.3955 0.3955 0.1200 0.3407 0.2786 0.2786 0.2389 0.2042 0.1923
0.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.11843090
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403282.54606797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.30230480
PAW double counting = 61668.46852199 -60043.91493653
entropy T*S EENTRO = -0.02841147
eigenvalues EBANDS = -2512.13538063
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.26050215 eV
energy without entropy = -411.23209067 energy(sigma->0) = -411.25103166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11203
total energy-change (2. order) : 0.5474224E-02 (-0.5657845E-03)
number of electron 674.0000009 magnetization 22.6772089
augmentation part 200.1019662 magnetization 17.5247827
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.497362 electrons x Angstroem
Tr[quadrupol] -14398.348404
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007237 eV
added-field ion interaction 17.575132 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53329E+00 rms(broyden)= 0.53329E+00
rms(prec ) = 0.54965E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8712
6.3192 2.2742 1.6064 1.6064 0.7937 0.7937 0.5329 0.6986 0.6986 0.5521
0.5521 0.3976 0.3976 0.3422 0.1200 0.2776 0.2776 0.2389 0.2047 0.1922
0.1705 0.1188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.22019913
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403282.05587434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.30641473
PAW double counting = 61669.41996405 -60044.87280462
entropy T*S EENTRO = -0.02845793
eigenvalues EBANDS = -2512.71950571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.25502793 eV
energy without entropy = -411.22657000 energy(sigma->0) = -411.24554195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10176
total energy-change (2. order) : 0.5176538E-01 (-0.2073283E-03)
number of electron 674.0000009 magnetization 23.7912640
augmentation part 200.1110345 magnetization 18.5024647
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.514217 electrons x Angstroem
Tr[quadrupol] -14398.213339
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007736 eV
added-field ion interaction 18.170745 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53178E+00 rms(broyden)= 0.53178E+00
rms(prec ) = 0.54567E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9135
6.1905 2.2987 1.6896 1.5942 1.5942 0.8034 0.8034 0.6914 0.6914 0.5550
0.5550 0.4932 0.4932 0.4197 0.1200 0.3427 0.3330 0.2710 0.2615 0.2388
0.2034 0.1926 0.1749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.81531247
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403279.09612152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.33351550
PAW double counting = 61671.28649177 -60046.72537108
entropy T*S EENTRO = -0.02882958
eigenvalues EBANDS = -2516.26329687
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.20326255 eV
energy without entropy = -411.17443297 energy(sigma->0) = -411.19365269
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12692
total energy-change (2. order) : 0.7726738E-01 (-0.1476110E-02)
number of electron 674.0000009 magnetization 25.3119696
augmentation part 200.1280218 magnetization 19.4878377
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.571273 electrons x Angstroem
Tr[quadrupol] -14397.624973
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009548 eV
added-field ion interaction 20.186912 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53939E+00 rms(broyden)= 0.53938E+00
rms(prec ) = 0.55292E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9263
6.0996 2.5820 2.3240 1.5831 1.5831 0.8114 0.8114 0.6814 0.6814 0.5630
0.5630 0.5532 0.5532 0.1200 0.3849 0.3849 0.3507 0.2763 0.2763 0.2424
0.2345 0.2030 0.1927 0.1766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.82966766
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403267.63757803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.39098831
PAW double counting = 61680.90695637 -60056.25445443
entropy T*S EENTRO = -0.02903180
eigenvalues EBANDS = -2529.80758002
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.12599517 eV
energy without entropy = -411.09696337 energy(sigma->0) = -411.11631790
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13490
total energy-change (2. order) : 0.1433257E+00 (-0.2064010E-02)
number of electron 674.0000009 magnetization 28.9926414
augmentation part 200.1474273 magnetization 22.3817067
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.639633 electrons x Angstroem
Tr[quadrupol] -14396.836191
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011969 eV
added-field ion interaction 22.602546 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53747E+00 rms(broyden)= 0.53747E+00
rms(prec ) = 0.55081E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0167
6.0479 4.9624 2.3746 1.5587 1.5587 0.8623 0.8623 0.7212 0.7212 0.7538
0.5537 0.5537 0.5771 0.4981 0.4981 0.1200 0.3579 0.3058 0.2766 0.2581
0.2385 0.2031 0.1927 0.1753 0.1868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.24288043
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403252.86241633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.55808693
PAW double counting = 61691.81908958 -60067.03097177
entropy T*S EENTRO = -0.02723403
eigenvalues EBANDS = -2547.15714104
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.98266947 eV
energy without entropy = -410.95543543 energy(sigma->0) = -410.97359146
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16035
total energy-change (2. order) : 0.3007396E+00 (-0.9120561E-02)
number of electron 674.0000009 magnetization 34.9232986
augmentation part 200.1791384 magnetization 26.5166749
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.769353 electrons x Angstroem
Tr[quadrupol] -14395.174891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017316 eV
added-field ion interaction 27.186407 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55654E+00 rms(broyden)= 0.55653E+00
rms(prec ) = 0.56626E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1042
7.6417 6.0131 2.3812 1.5375 1.5375 0.9499 0.9499 0.7674 0.7674 0.8030
0.5550 0.5550 0.5356 0.5356 0.5408 0.3977 0.1200 0.3170 0.3006 0.2764
0.2462 0.2387 0.2033 0.1926 0.1757 0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.82139400
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403222.00568056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.07408865
PAW double counting = 61719.25302796 -60094.17573244
entropy T*S EENTRO = -0.01466048
eigenvalues EBANDS = -2583.10940375
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.68192986 eV
energy without entropy = -410.66726938 energy(sigma->0) = -410.67704303
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16790
total energy-change (2. order) : 0.6703344E+00 (-0.1598428E-01)
number of electron 674.0000009 magnetization 22.3561322
augmentation part 200.1915081 magnetization 12.2654890
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.960000 electrons x Angstroem
Tr[quadrupol] -14393.032834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026962 eV
added-field ion interaction 39.651833 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73551E+00 rms(broyden)= 0.73550E+00
rms(prec ) = 0.73987E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9913
7.4556 2.2103 2.2103 2.3064 1.5455 1.5455 0.8771 0.8771 0.7714 0.7714
0.8437 0.5561 0.5561 0.5702 0.5702 0.4882 0.1200 0.3680 0.3192 0.2963
0.2771 0.2478 0.2383 0.2033 0.1926 0.1749 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.27717478
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403178.84384567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.22130295
PAW double counting = 61781.54587509 -60156.29657831
entropy T*S EENTRO = -0.00629192
eigenvalues EBANDS = -2639.38426911
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.01159542 eV
energy without entropy = -410.00530351 energy(sigma->0) = -410.00949812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17566
total energy-change (2. order) :-0.2029521E+01 (-0.4843559E-01)
number of electron 674.0000010 magnetization 10.8212398
augmentation part 200.0718026 magnetization 5.4713594
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.483954 electrons x Angstroem
Tr[quadrupol] -14399.189675
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006852 eV
added-field ion interaction 18.545286 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60277E+00 rms(broyden)= 0.60274E+00
rms(prec ) = 0.60925E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1208
9.8942 2.9419 2.9419 2.3478 1.6023 1.6023 0.9744 0.9744 0.7837 0.7837
0.7920 0.5545 0.5545 0.5682 0.5682 0.4679 0.4679 0.1200 0.3347 0.3191
0.2823 0.2741 0.2511 0.2385 0.2033 0.1927 0.1756 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.19073721
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403291.37091660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.61676261
PAW double counting = 61673.88523800 -60049.04249889
entropy T*S EENTRO = -0.02937324
eigenvalues EBANDS = -2504.76610202
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.04111616 eV
energy without entropy = -412.01174292 energy(sigma->0) = -412.03132508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17784
total energy-change (2. order) :-0.1548964E+01 (-0.5665477E-01)
number of electron 674.0000010 magnetization 3.4048832
augmentation part 199.9395253 magnetization 2.0221420
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.035618 electrons x Angstroem
Tr[quadrupol] -14405.456907
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction -0.833543 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54027E+00 rms(broyden)= 0.54023E+00
rms(prec ) = 0.56746E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1751
12.1536 3.0074 3.0074 2.3274 1.5973 1.5973 1.0299 1.0299 0.7851 0.7851
0.7381 0.5519 0.5519 0.5603 0.5603 0.5077 0.5077 0.1200 0.3514 0.3153
0.2802 0.2722 0.2555 0.2386 0.1926 0.2033 0.2033 0.1734 0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.81872342
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403395.46068012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.24386177
PAW double counting = 61543.72862916 -59918.81665657
entropy T*S EENTRO = 0.01497363
eigenvalues EBANDS = -2381.59396821
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.59008016 eV
energy without entropy = -413.60505378 energy(sigma->0) = -413.59507137
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16876
total energy-change (2. order) :-0.1060705E+01 (-0.2192954E-01)
number of electron 674.0000010 magnetization 2.2639326
augmentation part 199.9396926 magnetization 1.8843490
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.302473 electrons x Angstroem
Tr[quadrupol] -14409.136061
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002677 eV
added-field ion interaction -6.176075 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47412E+00 rms(broyden)= 0.47411E+00
rms(prec ) = 0.51043E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1536
12.5500 2.9466 2.9466 2.2586 1.5986 1.5986 1.0265 1.0265 0.7839 0.7839
0.7489 0.5506 0.5506 0.5663 0.5663 0.5043 0.5043 0.1200 0.3490 0.3150
0.2637 0.2637 0.2821 0.2606 0.2606 0.2383 0.2033 0.1927 0.1757 0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.47355217
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403449.82599755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.32875538
PAW double counting = 61481.38129608 -59856.82422302
entropy T*S EENTRO = 0.00261230
eigenvalues EBANDS = -2321.66181745
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.65078534 eV
energy without entropy = -414.65339763 energy(sigma->0) = -414.65165610
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13723
total energy-change (2. order) : 0.1981122E+00 (-0.2213300E-02)
number of electron 674.0000009 magnetization 3.8109083
augmentation part 199.9557435 magnetization 3.7571187
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.351824 electrons x Angstroem
Tr[quadrupol] -14409.804248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003621 eV
added-field ion interaction -7.183754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45790E+00 rms(broyden)= 0.45789E+00
rms(prec ) = 0.49466E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1634
13.0494 2.7974 2.7974 2.1544 1.7352 1.7352 1.0909 1.0909 0.7959 0.7959
0.7788 0.7285 0.7285 0.5485 0.5485 0.5454 0.5454 0.4259 0.4259 0.1200
0.3343 0.3180 0.2900 0.2735 0.2511 0.2384 0.2032 0.1927 0.1725 0.1743
0.1799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.46492847
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403458.34311709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.55272094
PAW double counting = 61499.25728762 -59875.18073225
entropy T*S EENTRO = 0.00089344
eigenvalues EBANDS = -2311.67969103
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.45267313 eV
energy without entropy = -414.45356657 energy(sigma->0) = -414.45297094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14934
total energy-change (2. order) :-0.3406721E+00 (-0.4201461E-02)
number of electron 674.0000010 magnetization 3.9618184
augmentation part 199.9780565 magnetization 3.5984448
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.357947 electrons x Angstroem
Tr[quadrupol] -14409.674975
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003748 eV
added-field ion interaction -7.308783 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42498E+00 rms(broyden)= 0.42497E+00
rms(prec ) = 0.48289E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2768
16.3545 2.9008 2.9008 2.0123 2.0123 1.9474 1.1750 1.1750 0.9863 0.9863
0.7914 0.7914 0.6931 0.5505 0.5505 0.5318 0.5318 0.4709 0.4709 0.1200
0.3611 0.3126 0.2993 0.2760 0.2557 0.2513 0.2385 0.2033 0.1927 0.1753
0.1724 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.33977227
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403450.35899602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.22201422
PAW double counting = 61558.80432906 -59935.34775386
entropy T*S EENTRO = 0.00108007
eigenvalues EBANDS = -2318.92882771
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.79334522 eV
energy without entropy = -414.79442529 energy(sigma->0) = -414.79370524
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15894
total energy-change (2. order) :-0.6611430E+00 (-0.9172148E-02)
number of electron 674.0000009 magnetization 2.4860774
augmentation part 200.0323557 magnetization 2.0159467
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.469116 electrons x Angstroem
Tr[quadrupol] -14410.108782
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006438 eV
added-field ion interaction -24.975023 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37460E+00 rms(broyden)= 0.37460E+00
rms(prec ) = 0.43518E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3067
18.0482 2.9849 2.9849 1.9973 1.9973 1.7061 1.1890 1.1890 1.1215 1.1215
0.7890 0.7890 0.6248 0.5514 0.5514 0.5376 0.5376 0.5144 0.5144 0.3870
0.1200 0.3222 0.3187 0.2880 0.2880 0.2504 0.2504 0.2380 0.2033 0.1927
0.1754 0.1721 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.67084287
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403446.11711302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.38317057
PAW double counting = 61607.89884008 -59985.20011983
entropy T*S EENTRO = 0.00032347
eigenvalues EBANDS = -2304.56546909
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.45448820 eV
energy without entropy = -415.45481167 energy(sigma->0) = -415.45459602
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14648
total energy-change (2. order) :-0.4690749E-02 (-0.3703005E-02)
number of electron 674.0000010 magnetization 1.9096022
augmentation part 200.0720013 magnetization 1.7474132
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.484503 electrons x Angstroem
Tr[quadrupol] -14410.302893
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006867 eV
added-field ion interaction -34.467628 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30678E+00 rms(broyden)= 0.30678E+00
rms(prec ) = 0.36137E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3419
19.6922 2.9193 2.9193 2.2334 2.2334 1.4923 1.3078 1.3078 1.0847 1.0847
0.7869 0.7869 0.6232 0.6186 0.6186 0.5435 0.5435 0.5530 0.5530 0.3947
0.3947 0.1200 0.3137 0.3137 0.2895 0.2694 0.2527 0.2384 0.2272 0.2033
0.1927 0.1753 0.1722 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.17780823
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403446.17301518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.17147010
PAW double counting = 61609.69164278 -59987.30111285
entropy T*S EENTRO = 0.00022897
eigenvalues EBANDS = -2294.50123775
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.45917895 eV
energy without entropy = -415.45940792 energy(sigma->0) = -415.45925527
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13108
total energy-change (2. order) :-0.2126845E+00 (-0.1602806E-02)
number of electron 674.0000010 magnetization 1.7044586
augmentation part 200.0790067 magnetization 1.6369657
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.510101 electrons x Angstroem
Tr[quadrupol] -14410.324139
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007612 eV
added-field ion interaction -39.332587 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25185E+00 rms(broyden)= 0.25185E+00
rms(prec ) = 0.28616E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3487
20.7326 2.8707 2.8707 2.3354 2.3354 1.4973 1.3654 1.3654 1.0550 1.0550
0.7872 0.7872 0.6904 0.6904 0.6311 0.5434 0.5434 0.5377 0.5377 0.4048
0.4048 0.1200 0.3303 0.3156 0.2908 0.2711 0.2557 0.2380 0.2395 0.2032
0.1926 0.1913 0.1755 0.1721 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.31210477
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403443.28514319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.81790627
PAW double counting = 61627.63339060 -60005.51665351
entropy T*S EENTRO = 0.00046792
eigenvalues EBANDS = -2292.10897304
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67186342 eV
energy without entropy = -415.67233134 energy(sigma->0) = -415.67201939
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11978
total energy-change (2. order) :-0.2291036E+00 (-0.8554168E-03)
number of electron 674.0000010 magnetization 1.5146948
augmentation part 200.0789081 magnetization 1.4688438
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.528586 electrons x Angstroem
Tr[quadrupol] -14410.345724
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008174 eV
added-field ion interaction -40.757943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19903E+00 rms(broyden)= 0.19903E+00
rms(prec ) = 0.22631E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3449
21.2571 2.8149 2.8149 2.3641 2.3641 1.5317 1.4393 1.4393 1.0343 1.0343
0.7909 0.7909 0.7837 0.7837 0.5469 0.5469 0.5333 0.5333 0.5741 0.4830
0.4830 0.3705 0.1200 0.3106 0.3106 0.2787 0.2787 0.2470 0.2407 0.2369
0.2033 0.1927 0.1755 0.1721 0.1693 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.88618695
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403439.43675864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.51393506
PAW double counting = 61638.04408243 -60016.03877531
entropy T*S EENTRO = 0.00052031
eigenvalues EBANDS = -2294.34519458
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.90096702 eV
energy without entropy = -415.90148733 energy(sigma->0) = -415.90114046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10905
total energy-change (2. order) :-0.1658809E+00 (-0.4120427E-03)
number of electron 674.0000010 magnetization 1.1706311
augmentation part 200.0794046 magnetization 1.1529711
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.528237 electrons x Angstroem
Tr[quadrupol] -14410.292806
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008163 eV
added-field ion interaction -40.731049 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17557E+00 rms(broyden)= 0.17557E+00
rms(prec ) = 0.20114E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3394
21.6252 2.7479 2.7479 2.3475 2.3475 1.5429 1.5429 1.5581 1.0623 1.0623
0.8979 0.8979 0.7928 0.7928 0.5491 0.5491 0.5421 0.5421 0.5651 0.5651
0.4782 0.3776 0.1200 0.3202 0.3202 0.2960 0.2960 0.2686 0.2536 0.2383
0.2337 0.2033 0.1927 0.1753 0.1723 0.1669 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.91309115
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403434.55493291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.29966427
PAW double counting = 61645.63245325 -60023.71714237
entropy T*S EENTRO = 0.00002582
eigenvalues EBANDS = -2299.11504391
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.06684794 eV
energy without entropy = -416.06687376 energy(sigma->0) = -416.06685655
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11761
total energy-change (2. order) :-0.9253008E-01 (-0.7202982E-03)
number of electron 674.0000010 magnetization 0.4918627
augmentation part 200.0918756 magnetization 0.5168087
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.512947 electrons x Angstroem
Tr[quadrupol] -14410.120183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007697 eV
added-field ion interaction -38.021627 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13407E+00 rms(broyden)= 0.13407E+00
rms(prec ) = 0.15421E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3660
22.5227 2.6695 2.6695 2.5581 2.5581 1.8886 1.3581 1.3581 1.1932 1.1932
1.0661 1.0661 0.7889 0.7889 0.6330 0.6330 0.5465 0.5465 0.5920 0.5439
0.5439 0.4099 0.3978 0.1200 0.3162 0.3162 0.2938 0.2747 0.2649 0.2499
0.2388 0.2340 0.2033 0.1927 0.1754 0.1722 0.1669 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.62297919
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403421.96872864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.10331439
PAW double counting = 61654.18174444 -60032.39265158
entropy T*S EENTRO = -0.00063948
eigenvalues EBANDS = -2314.18043311
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15937802 eV
energy without entropy = -416.15873854 energy(sigma->0) = -416.15916486
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12471
total energy-change (2. order) :-0.7787308E-01 (-0.1004866E-02)
number of electron 674.0000010 magnetization 0.7705378
augmentation part 200.1145973 magnetization 0.8996377
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.492134 electrons x Angstroem
Tr[quadrupol] -14409.773380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007085 eV
added-field ion interaction -35.010497 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11402E+00 rms(broyden)= 0.11402E+00
rms(prec ) = 0.13205E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3599
22.4475 2.6687 2.6687 2.7296 2.7296 2.1399 1.4511 1.4511 1.1599 1.1599
1.0672 1.0672 0.7889 0.7889 0.6827 0.6827 0.6370 0.5462 0.5462 0.5407
0.5407 0.4183 0.4183 0.1200 0.3588 0.3091 0.3091 0.2869 0.2736 0.2534
0.2507 0.2387 0.2321 0.2033 0.1927 0.1754 0.1722 0.1667 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.63472075
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403402.49969854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.90402576
PAW double counting = 61658.39577944 -60036.73389531
entropy T*S EENTRO = -0.00090761
eigenvalues EBANDS = -2336.41231235
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.23725110 eV
energy without entropy = -416.23634349 energy(sigma->0) = -416.23694857
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12286
total energy-change (2. order) :-0.1039784E+00 (-0.8877537E-03)
number of electron 674.0000010 magnetization 1.3313414
augmentation part 200.1385010 magnetization 1.3667718
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.431890 electrons x Angstroem
Tr[quadrupol] -14409.261546
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005457 eV
added-field ion interaction -20.415978 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77608E-01 rms(broyden)= 0.77605E-01
rms(prec ) = 0.89787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3587
22.1491 3.0477 3.0477 2.6620 2.6620 2.3472 1.5042 1.5042 1.0760 1.0760
1.1383 1.1383 0.7894 0.7894 0.7692 0.7692 0.5465 0.5465 0.6099 0.6099
0.5410 0.5410 0.4382 0.3815 0.1200 0.3264 0.3108 0.2939 0.2939 0.2743
0.2495 0.2495 0.2387 0.2335 0.2033 0.1927 0.1754 0.1722 0.1668 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.23086888
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403374.14508800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68341155
PAW double counting = 61672.80256201 -60051.22586208
entropy T*S EENTRO = -0.00168300
eigenvalues EBANDS = -2379.16047563
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34122951 eV
energy without entropy = -416.33954651 energy(sigma->0) = -416.34066851
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12894
total energy-change (2. order) :-0.1540921E+00 (-0.1343857E-02)
number of electron 674.0000010 magnetization 1.2867946
augmentation part 200.1665267 magnetization 1.1620196
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.307167 electrons x Angstroem
Tr[quadrupol] -14407.555584
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002760 eV
added-field ion interaction -15.436655 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68627E-01 rms(broyden)= 0.68622E-01
rms(prec ) = 0.82160E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3612
22.3329 3.3076 3.3076 2.6680 2.6680 2.3335 1.5726 1.5726 1.0787 1.0787
1.1025 1.1025 0.7896 0.7896 0.8937 0.8937 0.6267 0.6267 0.5468 0.5468
0.5417 0.5417 0.4159 0.4159 0.4003 0.1200 0.3250 0.3047 0.3047 0.2831
0.2723 0.1927 0.2033 0.2518 0.2458 0.2387 0.2329 0.1754 0.1722 0.1668
0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.21288832
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403334.82166802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41384333
PAW double counting = 61689.36031762 -60067.79497618
entropy T*S EENTRO = -0.00177395
eigenvalues EBANDS = -2423.33898945
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.49532158 eV
energy without entropy = -416.49354763 energy(sigma->0) = -416.49473026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12403
total energy-change (2. order) :-0.9177009E-01 (-0.9855870E-03)
number of electron 674.0000010 magnetization 0.8915831
augmentation part 200.1898399 magnetization 0.7302684
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.206539 electrons x Angstroem
Tr[quadrupol] -14406.135064
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001248 eV
added-field ion interaction -8.530862 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52822E-01 rms(broyden)= 0.52818E-01
rms(prec ) = 0.61063E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3930
22.6930 4.8292 2.6783 2.6783 2.7538 2.1037 2.1037 1.5413 1.2593 1.2593
1.0758 1.0758 0.9904 0.9904 0.7896 0.7896 0.6353 0.6314 0.6314 0.5466
0.5466 0.5410 0.5410 0.4299 0.3974 0.1200 0.3564 0.3154 0.3067 0.3033
0.2794 0.2709 0.1927 0.2033 0.2516 0.2437 0.2387 0.2331 0.1754 0.1722
0.1668 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.12019320
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403299.15168188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23017036
PAW double counting = 61700.27720388 -60078.73656524
entropy T*S EENTRO = -0.00137847
eigenvalues EBANDS = -2465.80007027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58709167 eV
energy without entropy = -416.58571319 energy(sigma->0) = -416.58663217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12093
total energy-change (2. order) :-0.9997919E-01 (-0.8192686E-03)
number of electron 674.0000010 magnetization 0.7145659
augmentation part 200.2075410 magnetization 0.5988031
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.138480 electrons x Angstroem
Tr[quadrupol] -14404.900007
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000561 eV
added-field ion interaction -4.067100 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39716E-01 rms(broyden)= 0.39713E-01
rms(prec ) = 0.41573E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4062
22.7544 5.8253 2.6764 2.6764 2.6878 2.3676 2.3676 1.3529 1.3529 1.3865
1.0653 1.0653 0.9721 0.9721 0.7896 0.7896 0.6843 0.6291 0.6291 0.5467
0.5467 0.5417 0.5417 0.4656 0.4322 0.3877 0.1200 0.3435 0.3084 0.3084
0.2906 0.2782 0.2716 0.2508 0.2444 0.2387 0.2331 0.2033 0.1927 0.1754
0.1722 0.1668 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.58464265
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403269.28813889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05806323
PAW double counting = 61709.62014733 -60088.15885752
entropy T*S EENTRO = -0.00150119
eigenvalues EBANDS = -2499.97646321
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68707085 eV
energy without entropy = -416.68556966 energy(sigma->0) = -416.68657046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11517
total energy-change (2. order) :-0.4580343E-01 (-0.4796557E-03)
number of electron 674.0000010 magnetization 0.5114363
augmentation part 200.2182198 magnetization 0.4133880
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.086922 electrons x Angstroem
Tr[quadrupol] -14403.879757
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000221 eV
added-field ion interaction -2.293522 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39556E-01 rms(broyden)= 0.39554E-01
rms(prec ) = 0.42255E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4169
22.8797 6.4172 2.6783 2.6783 2.8089 2.4486 2.4486 1.4313 1.4313 1.3548
1.0658 1.0658 1.0032 1.0032 0.7897 0.7897 0.8754 0.5467 0.5467 0.6253
0.6253 0.6220 0.5412 0.5412 0.4286 0.1200 0.3975 0.3780 0.3230 0.3031
0.3031 0.2890 0.2761 0.2678 0.1927 0.2033 0.2510 0.2435 0.2387 0.2331
0.1754 0.1722 0.1668 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.35856084
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403247.58611281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96680244
PAW double counting = 61718.21087293 -60096.81121119
entropy T*S EENTRO = -0.00153180
eigenvalues EBANDS = -2523.34529145
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73287428 eV
energy without entropy = -416.73134248 energy(sigma->0) = -416.73236368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11226
total energy-change (2. order) :-0.5586607E-01 (-0.3159654E-03)
number of electron 674.0000010 magnetization -0.0304669
augmentation part 200.2186508 magnetization -0.0987195
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.052833 electrons x Angstroem
Tr[quadrupol] -14403.164571
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000082 eV
added-field ion interaction -1.394033 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33700E-01 rms(broyden)= 0.33699E-01
rms(prec ) = 0.37274E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4133
23.4395 4.6503 2.6172 2.6172 2.9237 1.7760 1.7760 1.6975 1.2195 1.2195
1.0208 1.0208 0.9031 0.9031 0.6611 0.6611 0.5075 0.5075 0.5505 0.5505
0.5256 0.4665 0.1106 0.3767 0.3489 0.1641 0.1759 0.1721 0.1667 0.1917
0.2033 0.3038 0.3038 0.2991 0.2736 0.2629 0.2315 0.2514 0.2383 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.25818853
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403234.40596110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89724192
PAW double counting = 61721.44702267 -60100.05953615
entropy T*S EENTRO = -0.00158199
eigenvalues EBANDS = -2537.39915098
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78874035 eV
energy without entropy = -416.78715835 energy(sigma->0) = -416.78821302
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11228
total energy-change (2. order) :-0.2455274E-01 (-0.2715293E-03)
number of electron 674.0000010 magnetization -0.0893594
augmentation part 200.2069836 magnetization -0.0416886
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.087585 electrons x Angstroem
Tr[quadrupol] -14403.411203
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000224 eV
added-field ion interaction -2.311012 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27316E-01 rms(broyden)= 0.27315E-01
rms(prec ) = 0.33160E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4365
23.5301 5.8339 3.0979 2.6139 2.6139 2.0377 2.0377 1.4829 1.2256 1.2256
1.0180 1.0180 0.9444 0.9444 0.7108 0.7108 0.5374 0.5374 0.5917 0.5917
0.5102 0.1044 0.4316 0.3797 0.3797 0.3326 0.1641 0.1667 0.1759 0.1721
0.1918 0.3041 0.3041 0.2032 0.2865 0.2747 0.2323 0.2517 0.2383 0.2469
0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.34106680
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403243.22190068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91177014
PAW double counting = 61707.82529614 -60086.36020462
entropy T*S EENTRO = -0.00139311
eigenvalues EBANDS = -2527.78296451
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81329309 eV
energy without entropy = -416.81189997 energy(sigma->0) = -416.81282872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11345
total energy-change (2. order) :-0.4095395E-01 (-0.2253908E-03)
number of electron 674.0000010 magnetization 0.0103420
augmentation part 200.1964180 magnetization 0.0622989
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.083670 electrons x Angstroem
Tr[quadrupol] -14402.979956
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000205 eV
added-field ion interaction -2.457358 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17798E-01 rms(broyden)= 0.17797E-01
rms(prec ) = 0.18478E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4586
23.4397 7.4133 3.0567 2.6008 2.6008 2.0174 2.0174 1.7960 1.2583 1.2583
1.0225 1.0225 0.9321 0.9321 0.7076 0.7076 0.6576 0.6576 0.5307 0.5307
0.5362 0.5083 0.1063 0.4202 0.4202 0.3540 0.1641 0.1667 0.1721 0.1759
0.1917 0.2032 0.3049 0.3049 0.3062 0.2868 0.2711 0.2320 0.2504 0.2388
0.2428 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.19474129
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403237.80336448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88232820
PAW double counting = 61710.78662970 -60089.33416044
entropy T*S EENTRO = -0.00141503
eigenvalues EBANDS = -2533.05404304
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85424704 eV
energy without entropy = -416.85283201 energy(sigma->0) = -416.85377536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11011
total energy-change (2. order) :-0.4221784E-01 (-0.1322236E-03)
number of electron 674.0000010 magnetization -0.0021513
augmentation part 200.1912975 magnetization 0.0239601
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.084664 electrons x Angstroem
Tr[quadrupol] -14402.743040
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000210 eV
added-field ion interaction -2.486534 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10924E-01 rms(broyden)= 0.10924E-01
rms(prec ) = 0.11550E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4642
23.5491 8.0661 2.5983 2.5983 3.0591 2.1330 2.1330 1.9113 1.2827 1.2827
1.0249 1.0249 0.9104 0.9104 0.8702 0.6712 0.6712 0.6125 0.6125 0.5165
0.5165 0.5072 0.4517 0.4517 0.1145 0.3607 0.3607 0.1641 0.1666 0.1721
0.1761 0.1915 0.2032 0.3113 0.3061 0.2910 0.2964 0.2711 0.2318 0.2513
0.2388 0.2463 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.16556036
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403234.75060820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84369299
PAW double counting = 61710.46876616 -60089.01112573
entropy T*S EENTRO = -0.00150006
eigenvalues EBANDS = -2536.08628715
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89646488 eV
energy without entropy = -416.89496481 energy(sigma->0) = -416.89596486
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10780
total energy-change (2. order) :-0.4166226E-01 (-0.6035425E-04)
number of electron 674.0000010 magnetization -0.0226078
augmentation part 200.1914038 magnetization -0.0016697
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.086171 electrons x Angstroem
Tr[quadrupol] -14402.597988
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000217 eV
added-field ion interaction -2.787900 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80199E-02 rms(broyden)= 0.80194E-02
rms(prec ) = 0.86772E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4742
23.6438 8.6977 3.0693 2.5961 2.5961 2.2663 2.2663 2.0001 1.3126 1.3126
1.0138 1.0138 0.9244 0.9244 0.9443 0.6881 0.6881 0.7416 0.5264 0.5264
0.5887 0.5887 0.5064 0.4633 0.1175 0.3790 0.3790 0.3447 0.1641 0.1666
0.1721 0.1764 0.1916 0.3012 0.3012 0.3062 0.2032 0.2820 0.2708 0.2323
0.2508 0.2387 0.2418 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.86418617
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403232.92052924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79924590
PAW double counting = 61707.84938878 -60086.38311964
entropy T*S EENTRO = -0.00154437
eigenvalues EBANDS = -2537.62079151
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93812714 eV
energy without entropy = -416.93658277 energy(sigma->0) = -416.93761235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10794
total energy-change (2. order) :-0.3933963E-01 (-0.3706826E-04)
number of electron 674.0000010 magnetization 0.0370199
augmentation part 200.1917370 magnetization 0.0548805
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.092663 electrons x Angstroem
Tr[quadrupol] -14402.528695
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000251 eV
added-field ion interaction -2.997923 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81424E-02 rms(broyden)= 0.81419E-02
rms(prec ) = 0.10582E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2340
15.5501 6.4628 2.5432 2.5432 2.4238 2.0577 1.6850 1.5897 1.1786 0.9339
0.9339 0.9083 0.9083 0.7440 0.7440 0.7140 0.5415 0.5415 0.5827 0.4685
0.4685 0.3790 0.3790 0.1644 0.1677 0.1677 0.1719 0.3385 0.1997 0.2024
0.2159 0.3021 0.3021 0.3021 0.2392 0.2522 0.2522 0.2456 0.2820 0.2719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.65412899
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403232.37303368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75945373
PAW double counting = 61706.26350652 -60084.79688065
entropy T*S EENTRO = -0.00152548
eigenvalues EBANDS = -2537.95815297
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97746677 eV
energy without entropy = -416.97594129 energy(sigma->0) = -416.97695828
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10518
total energy-change (2. order) :-0.1400123E-01 (-0.1466480E-04)
number of electron 674.0000010 magnetization 0.0120730
augmentation part 200.1924994 magnetization 0.0145765
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.093518 electrons x Angstroem
Tr[quadrupol] -14402.470201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000256 eV
added-field ion interaction -3.304618 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57762E-02 rms(broyden)= 0.57760E-02
rms(prec ) = 0.76818E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2491
16.0608 6.7851 2.4925 2.4925 2.4085 2.1400 1.8376 1.5610 1.2852 1.2852
0.9473 0.9473 0.8646 0.7224 0.7224 0.7288 0.5413 0.5413 0.6352 0.5681
0.4658 0.3807 0.3807 0.3780 0.3333 0.1649 0.1664 0.1664 0.1719 0.1921
0.1999 0.2153 0.3024 0.3024 0.2976 0.2711 0.2795 0.2370 0.2483 0.2483
0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.34742947
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403232.17027219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74773458
PAW double counting = 61706.97334488 -60085.51026599
entropy T*S EENTRO = -0.00150319
eigenvalues EBANDS = -2537.85297231
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99146800 eV
energy without entropy = -416.98996481 energy(sigma->0) = -416.99096694
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9725
total energy-change (2. order) :-0.1774502E-01 (-0.1362711E-04)
number of electron 674.0000010 magnetization 0.0110842
augmentation part 200.1927278 magnetization 0.0145281
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.099276 electrons x Angstroem
Tr[quadrupol] -14402.486389
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000288 eV
added-field ion interaction -3.508088 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39707E-02 rms(broyden)= 0.39703E-02
rms(prec ) = 0.46105E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2546
16.0844 7.0942 2.5037 2.5037 2.4465 2.4465 1.9332 1.4733 1.3898 1.3898
0.9297 0.9297 0.8509 0.8509 0.7577 0.7577 0.6620 0.5419 0.5419 0.5887
0.4849 0.4373 0.3888 0.3724 0.3517 0.1638 0.1638 0.1666 0.1720 0.1869
0.2001 0.2142 0.3064 0.3064 0.2961 0.2961 0.2348 0.2611 0.2483 0.2483
0.2454 0.2734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.14392740
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403232.99924968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73282295
PAW double counting = 61707.01729363 -60085.56270848
entropy T*S EENTRO = -0.00150084
eigenvalues EBANDS = -2536.81483477
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00921302 eV
energy without entropy = -417.00771218 energy(sigma->0) = -417.00871274
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9514
total energy-change (2. order) :-0.8277687E-02 (-0.1056344E-04)
number of electron 674.0000010 magnetization 0.0117514
augmentation part 200.1927586 magnetization 0.0125322
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.106398 electrons x Angstroem
Tr[quadrupol] -14402.507985
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000331 eV
added-field ion interaction -4.077222 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32573E-02 rms(broyden)= 0.32568E-02
rms(prec ) = 0.37835E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2679
16.0101 7.6638 2.5087 2.5087 2.9831 2.5195 1.9470 1.4423 1.4423 1.4216
0.9184 0.9184 0.9794 0.9794 0.7208 0.7208 0.6513 0.6513 0.5413 0.5413
0.5341 0.4649 0.3868 0.3868 0.3756 0.3424 0.1644 0.1644 0.1666 0.1720
0.1886 0.2002 0.2121 0.3008 0.3008 0.3015 0.2726 0.2352 0.2439 0.2487
0.2487 0.2513 0.2867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.57475039
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403234.27541776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72798050
PAW double counting = 61706.52710582 -60085.07586200
entropy T*S EENTRO = -0.00150836
eigenvalues EBANDS = -2534.96957605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01749071 eV
energy without entropy = -417.01598235 energy(sigma->0) = -417.01698792
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8815
total energy-change (2. order) :-0.3673536E-02 (-0.7233871E-05)
number of electron 674.0000010 magnetization 0.0004187
augmentation part 200.1926205 magnetization -0.0002316
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.113234 electrons x Angstroem
Tr[quadrupol] -14402.516033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000375 eV
added-field ion interaction -5.014856 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23932E-02 rms(broyden)= 0.23927E-02
rms(prec ) = 0.29519E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2760
16.0101 8.2631 3.3255 2.5171 2.5171 2.4829 1.9639 1.5378 1.3940 1.3940
0.9183 0.9183 1.0110 0.8980 0.8980 0.7323 0.7323 0.6964 0.5385 0.5385
0.5784 0.5032 0.3993 0.3993 0.3645 0.3645 0.1641 0.1641 0.1668 0.1720
0.1884 0.2004 0.2115 0.3019 0.3019 0.2995 0.2995 0.2807 0.2730 0.2348
0.2431 0.2487 0.2487 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.63707232
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403235.55980216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72776851
PAW double counting = 61706.05508113 -60084.60601118
entropy T*S EENTRO = -0.00150144
eigenvalues EBANDS = -2532.74880819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02116424 eV
energy without entropy = -417.01966280 energy(sigma->0) = -417.02066376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7827
total energy-change (2. order) :-0.1558239E-02 (-0.3393165E-05)
number of electron 674.0000010 magnetization 0.0075455
augmentation part 200.1923912 magnetization 0.0085658
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.116065 electrons x Angstroem
Tr[quadrupol] -14402.463791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000394 eV
added-field ion interaction -6.525403 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17208E-02 rms(broyden)= 0.17204E-02
rms(prec ) = 0.23218E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2048
12.9970 6.5558 3.1670 2.3892 2.3892 2.6094 2.0051 1.4987 0.8694 0.8694
1.1099 1.1099 1.0636 0.5486 0.5486 0.7288 0.6601 0.6601 0.6303 0.5357
0.4155 0.3889 0.3845 0.1555 0.1637 0.1666 0.1720 0.1818 0.3234 0.2189
0.3079 0.3015 0.2920 0.2767 0.2704 0.2333 0.2398 0.2535 0.2535 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.12650648
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403236.14748856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72787539
PAW double counting = 61705.76634695 -60084.31590081
entropy T*S EENTRO = -0.00151985
eigenvalues EBANDS = -2530.65357884
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02272248 eV
energy without entropy = -417.02120264 energy(sigma->0) = -417.02221587
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7190
total energy-change (2. order) :-0.7437542E-03 (-0.1922992E-05)
number of electron 674.0000010 magnetization 0.0126894
augmentation part 200.1921375 magnetization 0.0121077
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.118066 electrons x Angstroem
Tr[quadrupol] -14402.481882
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000408 eV
added-field ion interaction -6.637927 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12391E-02 rms(broyden)= 0.12386E-02
rms(prec ) = 0.16039E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2151
12.9924 6.8902 3.4501 2.3783 2.3783 2.6350 1.9835 1.6591 1.4746 0.8712
0.8712 1.1067 0.9436 0.9436 0.7252 0.5465 0.5465 0.6256 0.6256 0.5392
0.4360 0.3967 0.3880 0.3657 0.1549 0.1811 0.1636 0.1666 0.1720 0.3237
0.2191 0.3064 0.2980 0.2912 0.2325 0.2753 0.2688 0.2398 0.2535 0.2535
0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.01396929
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403236.68106411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72867521
PAW double counting = 61705.86651903 -60084.41506953
entropy T*S EENTRO = -0.00152756
eigenvalues EBANDS = -2530.01000533
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02346624 eV
energy without entropy = -417.02193867 energy(sigma->0) = -417.02295705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6935
total energy-change (2. order) :-0.4720608E-03 (-0.1528555E-05)
number of electron 674.0000010 magnetization 0.0001420
augmentation part 200.1920039 magnetization -0.0016625
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.120863 electrons x Angstroem
Tr[quadrupol] -14402.515231
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000427 eV
added-field ion interaction -6.795149 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10903E-02 rms(broyden)= 0.10898E-02
rms(prec ) = 0.13600E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2270
13.4841 6.8712 3.7894 2.3926 2.3926 2.6445 1.9714 1.8431 1.5580 0.8543
0.8543 1.0692 1.0123 1.0123 0.7432 0.5458 0.5458 0.6489 0.6489 0.6128
0.5276 0.4157 0.3955 0.3768 0.1525 0.1636 0.1666 0.1720 0.1819 0.2100
0.3233 0.3109 0.2980 0.2958 0.2841 0.2336 0.2712 0.2671 0.2400 0.2536
0.2536 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.85672708
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403237.50016196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72991477
PAW double counting = 61705.88919474 -60084.43625158
entropy T*S EENTRO = -0.00152582
eigenvalues EBANDS = -2529.03687231
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02393830 eV
energy without entropy = -417.02241248 energy(sigma->0) = -417.02342969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6342
total energy-change (2. order) :-0.2688340E-03 (-0.7714452E-06)
number of electron 674.0000010 magnetization -0.0051763
augmentation part 200.1923812 magnetization -0.0049468
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.122548 electrons x Angstroem
Tr[quadrupol] -14402.540847
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000439 eV
added-field ion interaction -6.889879 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61866E-03 rms(broyden)= 0.61778E-03
rms(prec ) = 0.71728E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2331
13.6134 7.1629 3.7912 2.3824 2.3824 2.6571 2.1238 2.0660 1.5641 0.9000
0.9000 1.0888 1.0888 0.9704 0.8396 0.6721 0.6721 0.5463 0.5463 0.6159
0.5361 0.4821 0.3925 0.1439 0.3750 0.3628 0.1636 0.1664 0.1774 0.1720
0.2044 0.3232 0.3067 0.2958 0.2892 0.2822 0.2721 0.2683 0.2340 0.2392
0.2546 0.2462 0.2509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.76198518
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403238.02863071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73007834
PAW double counting = 61705.63617726 -60084.18232630
entropy T*S EENTRO = -0.00152615
eigenvalues EBANDS = -2528.41500150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02420713 eV
energy without entropy = -417.02268098 energy(sigma->0) = -417.02369841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5317
total energy-change (2. order) :-0.1882550E-03 (-0.4154903E-06)
number of electron 674.0000010 magnetization -0.0015465
augmentation part 200.1923111 magnetization -0.0004548
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.123503 electrons x Angstroem
Tr[quadrupol] -14402.554360
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000446 eV
added-field ion interaction -6.943572 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64768E-03 rms(broyden)= 0.64687E-03
rms(prec ) = 0.76727E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2415
13.6911 7.2193 3.9540 2.4152 2.4152 2.6670 2.6670 2.0157 1.5881 0.9001
0.9001 1.0929 1.0929 0.9893 0.9893 0.6906 0.6806 0.6806 0.5383 0.5383
0.5789 0.5789 0.4035 0.3966 0.3825 0.1498 0.1633 0.1662 0.1783 0.1720
0.2010 0.3237 0.3155 0.2987 0.2987 0.2838 0.2294 0.2342 0.2720 0.2689
0.2568 0.2462 0.2524 0.2499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.70828575
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403238.36649257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73048011
PAW double counting = 61705.60892036 -60084.15472527
entropy T*S EENTRO = -0.00152776
eigenvalues EBANDS = -2528.02437277
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02439539 eV
energy without entropy = -417.02286762 energy(sigma->0) = -417.02388613
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4687
total energy-change (2. order) :-0.1409717E-03 (-0.3160362E-06)
number of electron 674.0000010 magnetization 0.0016432
augmentation part 200.1923015 magnetization 0.0018757
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.124314 electrons x Angstroem
Tr[quadrupol] -14402.568930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000452 eV
added-field ion interaction -6.989182 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34517E-03 rms(broyden)= 0.34368E-03
rms(prec ) = 0.39023E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0912
9.7490 4.6976 2.2711 2.2711 3.0048 2.4589 2.4589 1.6875 1.3166 1.3166
0.9895 0.9895 0.5765 0.5765 0.7566 0.7249 0.5719 0.5719 0.6316 0.5644
0.5644 0.4079 0.1316 0.3703 0.1720 0.1644 0.1658 0.3238 0.3238 0.2113
0.3008 0.2964 0.2279 0.2778 0.2698 0.2698 0.2361 0.2440 0.2520 0.2542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.66266965
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403238.70940492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73085899
PAW double counting = 61705.60680283 -60084.15241153
entropy T*S EENTRO = -0.00152872
eigenvalues EBANDS = -2527.63655942
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02453636 eV
energy without entropy = -417.02300764 energy(sigma->0) = -417.02402679
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3881
total energy-change (2. order) :-0.7687956E-04 (-0.1265643E-06)
number of electron 674.0000010 magnetization -0.0035191
augmentation part 200.1922073 magnetization -0.0039366
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.125090 electrons x Angstroem
Tr[quadrupol] -14402.560633
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000458 eV
added-field ion interaction -7.406055 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45321E-03 rms(broyden)= 0.45208E-03
rms(prec ) = 0.57383E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1017
9.9529 4.6540 3.2486 2.2688 2.2688 2.5952 2.5952 1.7862 1.2952 1.2952
1.1013 1.1013 0.7527 0.7527 0.6214 0.6214 0.6950 0.5467 0.5467 0.5803
0.5803 0.1232 0.4336 0.3993 0.1720 0.1643 0.1659 0.3636 0.2110 0.3238
0.3238 0.2989 0.2989 0.2277 0.2765 0.2714 0.2714 0.2359 0.2441 0.2525
0.2525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.24579049
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403238.98016994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73134859
PAW double counting = 61705.60111657 -60084.14701423
entropy T*S EENTRO = -0.00153155
eigenvalues EBANDS = -2526.94918993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02461324 eV
energy without entropy = -417.02308169 energy(sigma->0) = -417.02410272
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4142
total energy-change (2. order) :-0.7790679E-04 (-0.1301868E-06)
number of electron 674.0000010 magnetization -0.0020693
augmentation part 200.1922362 magnetization -0.0013084
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.125811 electrons x Angstroem
Tr[quadrupol] -14402.552546
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000463 eV
added-field ion interaction -7.824114 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27645E-03 rms(broyden)= 0.27460E-03
rms(prec ) = 0.33690E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1155
10.0529 4.9116 3.4325 2.2330 2.2330 2.6707 2.6707 2.0393 1.3974 1.3433
1.3433 1.0429 0.7974 0.6122 0.6122 0.5483 0.5483 0.7358 0.7136 0.6537
0.5788 0.4567 0.1236 0.4114 0.3807 0.1721 0.1642 0.1662 0.2044 0.3423
0.3188 0.3188 0.2991 0.2991 0.2274 0.2761 0.2695 0.2695 0.2375 0.2535
0.2423 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.82772633
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403239.21609044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73158753
PAW double counting = 61705.53073353 -60084.07741982
entropy T*S EENTRO = -0.00152831
eigenvalues EBANDS = -2526.29473671
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02469114 eV
energy without entropy = -417.02316283 energy(sigma->0) = -417.02418171
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4183
total energy-change (2. order) :-0.4437197E-04 (-0.1188824E-06)
number of electron 674.0000010 magnetization -0.0012863
augmentation part 200.1922452 magnetization -0.0007806
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.124928 electrons x Angstroem
Tr[quadrupol] -14402.788109
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000457 eV
added-field ion interaction -3.296341 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10836E-02 rms(broyden)= 0.10831E-02
rms(prec ) = 0.15825E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1236
10.3158 4.9499 3.5192 2.3687 2.3687 2.9214 2.6216 2.0200 1.3668 1.3668
1.3870 1.0616 0.6745 0.6745 0.8050 0.8050 0.0249 0.5225 0.5225 0.7143
0.6640 0.6263 0.5414 0.4531 0.4104 0.1643 0.1720 0.1663 0.3637 0.2029
0.3189 0.3189 0.2245 0.2964 0.2964 0.2994 0.2356 0.2396 0.2441 0.2745
0.2717 0.2670 0.2525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.35550591
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403239.39931056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73185070
PAW double counting = 61705.49957230 -60084.04645473
entropy T*S EENTRO = -0.00152499
eigenvalues EBANDS = -2530.63941090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02473552 eV
energy without entropy = -417.02321052 energy(sigma->0) = -417.02422719
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2714
total energy-change (2. order) :-0.6840113E-05 (-0.2062464E-07)
number of electron 674.0000010 magnetization -0.0012863
augmentation part 200.1922452 magnetization -0.0007806
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.124482 electrons x Angstroem
Tr[quadrupol] -14402.900315
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000453 eV
added-field ion interaction -1.056120 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.59572986
Ewald energy TEWEN = 353324.52440345
-Hartree energ DENC = -403239.37736603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73181688
PAW double counting = 61705.48715659 -60084.03390697
entropy T*S EENTRO = -0.00152515
eigenvalues EBANDS = -2532.90168430
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02474236 eV
energy without entropy = -417.02321721 energy(sigma->0) = -417.02423397
--------------------------------------------------------------------------------------------------------
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 -73.8557 2 -73.8476 3 -73.8480 4 -73.8565 5 -73.8569
6 -73.8577 7 -73.8529 8 -73.8633 9 -73.8652 10 -73.8459
11 -73.8571 12 -73.8451 13 -73.8607 14 -73.8530 15 -73.8596
16 -73.8502 17 -74.3684 18 -74.3825 19 -74.3681 20 -74.3700
21 -74.3660 22 -74.3817 23 -74.3685 24 -74.3892 25 -74.3731
26 -74.3694 27 -74.3724 28 -74.3684 29 -74.3794 30 -74.3748
31 -74.3765 32 -74.3820 33 -74.4052 34 -74.3707 35 -74.3951
36 -74.3760 37 -74.3668 38 -74.3585 39 -74.3703 40 -74.3695
41 -74.3787 42 -74.3739 43 -74.3771 44 -74.3731 45 -74.3597
46 -74.3721 47 -74.3947 48 -74.3606 49 -73.8852 50 -73.8364
51 -73.8852 52 -73.8500 53 -73.9121 54 -73.8285 55 -73.8656
56 -73.8562 57 -73.8541 58 -73.8550 59 -73.8542 60 -73.8591
61 -73.8700 62 -73.9124 63 -73.8440 64 -73.8615 65 -40.1793
66 -39.6876 67 -39.7353 68 -40.1461 69 -76.9869 70 -76.3393
71 -76.2866 72 -76.2903 73 -94.7841
E-fermi : -0.2039 XC(G=0): -5.1563 alpha+bet : -5.3854
Fermi energy: -0.2038502556
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3319 1.00000
2 -21.2010 1.00000
3 -20.8827 1.00000
4 -20.6258 1.00000
5 -10.5776 1.00000
6 -9.8164 1.00000
7 -9.5842 1.00000
8 -8.7258 1.00000
9 -8.4418 1.00000
10 -7.9751 1.00000
11 -7.9718 1.00000
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14 -7.9632 1.00000
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21 -6.9140 1.00000
22 -6.8989 1.00000
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25 -6.8926 1.00000
26 -6.8830 1.00000
27 -6.8753 1.00000
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31 -6.5134 1.00000
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240 -2.2209 1.00000
241 -2.2188 1.00000
242 -2.2138 1.00000
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244 -2.1356 1.00000
245 -2.1317 1.00000
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255 -1.7933 1.00000
256 -1.7766 1.00000
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258 -1.7551 1.00000
259 -1.7502 1.00000
260 -1.7471 1.00000
261 -1.7458 1.00000
262 -1.7420 1.00000
263 -1.7209 1.00000
264 -1.7181 1.00000
265 -1.7156 1.00000
266 -1.7116 1.00000
267 -1.7071 1.00000
268 -1.7027 1.00000
269 -1.5552 1.00000
270 -1.5451 1.00000
271 -1.5399 1.00000
272 -1.5318 1.00000
273 -1.5306 1.00000
274 -1.5279 1.00000
275 -1.4998 1.00000
276 -1.4750 1.00000
277 -1.4714 1.00000
278 -1.4664 1.00000
279 -1.4548 1.00000
280 -1.4321 1.00000
281 -1.4265 1.00000
282 -1.4178 1.00000
283 -1.4168 1.00000
284 -1.4102 1.00000
285 -1.3968 1.00000
286 -1.3855 1.00000
287 -1.3543 1.00000
288 -1.2901 1.00000
289 -1.2711 1.00000
290 -1.2637 1.00000
291 -1.2621 1.00000
292 -1.2537 1.00000
293 -1.2479 1.00000
294 -1.2434 1.00000
295 -1.1503 1.00000
296 -1.1482 1.00000
297 -1.1445 1.00000
298 -0.9729 1.00000
299 -0.9614 1.00000
300 -0.9362 1.00000
301 -0.7465 1.00000
302 -0.7426 1.00000
303 -0.7387 1.00000
304 -0.7370 1.00000
305 -0.7338 1.00000
306 -0.7328 1.00000
307 -0.6749 1.00000
308 -0.6704 1.00000
309 -0.5984 1.00000
310 -0.5500 1.00000
311 -0.5386 1.00000
312 -0.5359 1.00000
313 -0.5320 1.00000
314 -0.5116 1.00000
315 -0.4892 1.00000
316 -0.4250 1.00000
317 -0.4058 1.00000
318 -0.3947 1.00000
319 -0.3357 1.00061
320 -0.3345 1.00069
321 -0.3329 1.00080
322 -0.2291 0.87305
323 -0.2179 0.72751
324 -0.1748 0.08898
325 -0.1729 0.07172
326 -0.1690 0.04146
327 -0.1672 0.02915
328 -0.1633 0.00699
329 -0.1595 -0.00896
330 -0.1581 -0.01375
331 -0.1558 -0.02069
332 -0.1552 -0.02199
333 -0.1471 -0.03408
334 -0.1462 -0.03460
335 -0.1391 -0.03478
336 -0.1056 -0.00894
337 -0.1049 -0.00858
338 -0.1021 -0.00711
339 0.0368 -0.00000
340 0.0562 -0.00000
341 0.0643 -0.00000
342 0.0719 -0.00000
343 0.0743 -0.00000
344 0.0769 -0.00000
345 0.0778 -0.00000
346 0.0935 -0.00000
347 0.0943 -0.00000
348 0.0986 -0.00000
349 0.1015 -0.00000
350 0.1030 -0.00000
351 0.1065 -0.00000
352 0.1175 -0.00000
353 0.1800 -0.00000
354 0.3792 -0.00000
355 0.3818 -0.00000
356 0.3831 -0.00000
357 0.4082 -0.00000
358 0.4087 -0.00000
359 0.4105 -0.00000
360 0.4758 -0.00000
361 0.7394 -0.00000
362 0.7528 -0.00000
363 0.7697 -0.00000
364 1.2143 0.00000
365 1.8611 0.00000
366 1.8627 0.00000
367 1.8632 0.00000
368 1.8647 0.00000
369 1.8658 0.00000
370 1.8674 0.00000
371 2.1129 0.00000
372 2.1558 0.00000
373 2.1743 0.00000
374 2.1803 0.00000
375 2.1904 0.00000
376 2.1959 0.00000
377 2.2187 0.00000
378 2.2323 0.00000
379 2.3163 0.00000
380 2.3884 0.00000
381 2.4009 0.00000
382 2.4023 0.00000
383 2.4034 0.00000
384 2.4243 0.00000
385 2.4543 0.00000
386 2.5298 0.00000
387 2.5378 0.00000
388 2.5445 0.00000
389 2.8738 0.00000
390 2.8791 0.00000
391 2.8893 0.00000
392 3.4653 0.00000
393 3.5056 0.00000
394 3.5126 0.00000
395 3.5288 0.00000
396 3.5508 0.00000
397 3.5831 0.00000
398 4.3792 0.00000
399 4.4167 0.00000
400 4.4626 0.00000
401 4.4907 0.00000
402 4.5269 0.00000
403 4.5996 0.00000
404 4.7828 0.00000
405 5.2089 0.00000
406 5.2260 0.00000
407 5.3211 0.00000
408 5.3472 0.00000
409 5.3707 0.00000
410 5.3919 0.00000
411 5.4122 0.00000
412 5.4352 0.00000
413 5.4957 0.00000
414 5.5135 0.00000
415 5.7416 0.00000
416 5.8233 0.00000
417 5.8371 0.00000
418 5.8966 0.00000
419 5.9372 0.00000
420 5.9557 0.00000
421 5.9706 0.00000
422 6.1302 0.00000
423 6.2689 0.00000
424 6.3264 0.00000
425 6.3775 0.00000
426 6.3978 0.00000
427 6.4148 0.00000
428 6.4472 0.00000
429 6.5797 0.00000
430 6.5921 0.00000
431 6.6558 0.00000
432 6.7897 0.00000
433 6.8107 0.00000
434 6.8327 0.00000
435 6.9210 0.00000
436 6.9995 0.00000
437 7.0243 0.00000
438 7.0840 0.00000
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440 7.1749 0.00000
441 7.1846 0.00000
442 7.2196 0.00000
443 7.2867 0.00000
444 7.3263 0.00000
445 7.3491 0.00000
446 7.3974 0.00000
447 7.4484 0.00000
448 7.4851 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.3318 1.00000
2 -21.2008 1.00000
3 -20.8827 1.00000
4 -20.6257 1.00000
5 -10.5775 1.00000
6 -9.6223 1.00000
7 -9.5352 1.00000
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10 -8.2745 1.00000
11 -8.2723 1.00000
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13 -7.5667 1.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.72252
E6 (eV) : -19.9454
E8 (eV) : -17.7771
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65230 1353.65230 1353.65230
Ewald 388881.50880388293.55541************ -414.78671 -167.90333 45.10738
Hartree399116.30220398638.84649************ -274.25437 -166.07710 58.39992
E(xc) -2990.96247 -2991.26368 -3010.16467 -0.52683 -0.07960 -0.07390
Local ************************806186.28893 664.65247 329.45059 -106.67998
n-local 307.77395 306.81841 242.88154 0.37462 1.69081 0.05574
augment 3336.15900 3336.52873 3451.00274 0.75518 -0.34947 -0.34781
Kinetic 9859.31113 9854.19988 10173.55343 23.21089 2.73975 2.83883
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69578 -39.63531 -26.71118 0.02290 0.02268 -0.01973
-------------------------------------------------------------------------------------
Total -66.13244 -66.63881 3.55178 -0.55184 -0.50567 -0.71955
in kB -34.26038 -34.52270 1.84002 -0.28589 -0.26197 -0.37277
external pressure = -22.31 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
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5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.237E+01 0.149E+02 -.781E+03 -.235E+01 -.149E+02 0.781E+03 -.219E-01 0.187E-01 0.369E+00 0.165E-03 0.821E-03 0.765E-01
-.479E+01 -.566E+01 -.783E+03 0.479E+01 0.565E+01 0.783E+03 -.182E-02 0.134E-02 0.408E+00 0.131E-02 0.134E-02 0.773E-01
0.288E+01 0.595E+01 -.784E+03 -.288E+01 -.599E+01 0.784E+03 0.463E-02 0.377E-01 0.383E+00 0.569E-03 0.184E-02 0.771E-01
0.682E+01 -.611E+01 -.777E+03 -.681E+01 0.617E+01 0.776E+03 -.138E-01 -.604E-01 0.399E+00 0.125E-02 -.341E-04 0.765E-01
-.172E+02 -.779E+01 -.744E+03 0.172E+02 0.777E+01 0.743E+03 0.101E-01 0.232E-01 0.334E+00 -.370E-03 -.600E-03 0.775E-01
-.945E+01 0.157E+02 -.742E+03 0.953E+01 -.157E+02 0.742E+03 -.739E-01 0.151E-02 0.366E+00 -.178E-02 -.117E-02 0.770E-01
-.117E+01 -.937E+01 -.718E+03 0.117E+01 0.939E+01 0.718E+03 -.132E-01 -.808E-02 0.232E+00 -.254E-02 -.767E-03 0.771E-01
-.108E+02 0.654E+01 -.771E+03 0.108E+02 -.664E+01 0.771E+03 -.285E-02 0.825E-01 0.412E+00 0.596E-03 -.842E-03 0.770E-01
-.634E+01 -.170E+02 -.753E+03 0.633E+01 0.171E+02 0.752E+03 0.914E-02 -.846E-01 0.463E+00 -.134E-02 0.870E-03 0.776E-01
-.134E+01 -.186E+01 -.789E+03 0.132E+01 0.186E+01 0.789E+03 0.200E-01 0.653E-02 0.370E+00 0.337E-04 -.482E-04 0.768E-01
0.463E+01 -.199E+02 -.774E+03 -.463E+01 0.199E+02 0.774E+03 0.428E-02 0.797E-01 0.243E+00 -.122E-02 -.676E-03 0.763E-01
-.385E+01 0.683E+01 -.786E+03 0.386E+01 -.683E+01 0.786E+03 -.116E-01 0.122E-03 0.376E+00 -.764E-03 -.102E-02 0.761E-01
0.128E+02 0.593E+02 -.242E+04 -.130E+02 -.600E+02 0.241E+04 0.243E+00 0.744E+00 0.200E+01 -.180E-02 -.779E-03 0.234E-01
0.266E+02 0.605E+02 -.261E+04 -.266E+02 -.607E+02 0.261E+04 -.994E-02 0.187E+00 0.985E+00 -.442E-03 0.675E-03 0.222E-01
0.701E+02 0.540E+02 -.251E+04 -.706E+02 -.548E+02 0.251E+04 0.472E+00 0.813E+00 0.220E+01 0.131E-03 0.895E-05 0.233E-01
-.136E+02 0.657E+02 -.259E+04 0.137E+02 -.658E+02 0.259E+04 -.290E-01 0.735E-01 0.923E+00 -.102E-02 -.268E-03 0.221E-01
0.226E+02 -.827E+02 -.246E+04 -.223E+02 0.836E+02 0.246E+04 -.322E+00 -.826E+00 0.219E+01 -.134E-02 -.795E-03 0.230E-01
0.107E+02 -.242E+02 -.263E+04 -.108E+02 0.243E+02 0.263E+04 0.606E-01 -.630E-01 0.881E+00 -.261E-03 -.722E-03 0.219E-01
0.514E+02 -.272E+02 -.257E+04 -.518E+02 0.274E+02 0.257E+04 0.374E+00 -.232E+00 0.118E+01 0.885E-03 -.629E-03 0.236E-01
0.832E+01 0.867E+01 -.264E+04 -.834E+01 -.863E+01 0.264E+04 0.152E-01 -.422E-01 0.977E+00 0.194E-03 0.395E-03 0.228E-01
0.132E+02 0.178E+02 -.264E+04 -.132E+02 -.179E+02 0.264E+04 0.399E-01 0.109E+00 0.972E+00 0.101E-02 0.701E-03 0.229E-01
-.645E+00 0.122E+02 -.262E+04 0.565E+00 -.122E+02 0.262E+04 0.927E-01 0.395E-02 0.976E+00 0.178E-02 0.579E-04 0.232E-01
-.267E+02 0.185E+02 -.263E+04 0.267E+02 -.185E+02 0.263E+04 0.250E-01 0.515E-01 0.942E+00 0.460E-03 -.332E-03 0.226E-01
-.790E+02 0.238E+02 -.252E+04 0.793E+02 -.240E+02 0.252E+04 -.301E+00 0.203E+00 0.729E+00 -.814E-04 -.621E-03 0.238E-01
-.128E+02 -.225E+02 -.264E+04 0.128E+02 0.226E+02 0.263E+04 -.323E-01 -.251E-01 0.930E+00 0.217E-03 0.139E-02 0.236E-01
-.432E+02 -.829E+02 -.246E+04 0.437E+02 0.832E+02 0.246E+04 -.406E+00 -.293E+00 0.185E-01 -.766E-03 0.345E-03 0.252E-01
-.594E+01 -.515E+02 -.262E+04 0.598E+01 0.516E+02 0.262E+04 -.466E-01 -.101E+00 0.902E+00 -.153E-03 0.322E-03 0.228E-01
-.359E+02 -.284E+02 -.261E+04 0.360E+02 0.284E+02 0.261E+04 -.290E-01 -.228E-01 0.915E+00 0.125E-02 0.298E-03 0.239E-01
-.540E+02 0.643E+02 -.280E+03 0.574E+02 -.697E+02 0.280E+03 -.379E+01 0.616E+01 -.995E+00 -.783E-04 0.120E-04 -.215E-02
-.509E+02 -.551E+02 -.270E+03 0.538E+02 0.585E+02 0.267E+03 -.334E+01 -.372E+01 0.371E+01 -.658E-04 0.116E-04 -.179E-02
-.351E+02 0.295E+02 -.318E+03 0.422E+02 -.330E+02 0.321E+03 -.695E+01 0.349E+01 -.284E+01 -.266E-03 0.961E-04 -.230E-02
0.208E+02 -.918E+02 -.332E+03 -.213E+02 0.998E+02 0.335E+03 0.415E+00 -.786E+01 -.278E+01 -.303E-04 -.248E-03 -.230E-02
-.231E+02 -.883E+02 -.172E+04 -.108E+02 0.979E+02 0.174E+04 0.349E+02 -.982E+01 -.118E+02 -.578E-03 -.335E-03 -.130E-01
0.162E+03 -.616E+01 -.182E+04 -.193E+03 -.161E+02 0.180E+04 0.315E+02 0.223E+02 0.227E+02 -.149E-03 0.731E-04 -.136E-01
-.194E+03 0.273E+03 -.157E+04 0.217E+03 -.314E+03 0.156E+04 -.217E+02 0.409E+02 0.135E+02 -.262E-03 0.213E-03 -.132E-01
0.266E+03 0.123E+01 -.161E+04 -.315E+03 -.172E+01 0.162E+04 0.491E+02 0.623E+00 -.127E+01 -.117E-03 0.926E-04 -.135E-01
-.166E+03 -.175E+03 -.168E+04 0.170E+03 0.181E+03 0.169E+04 -.369E+01 -.578E+01 -.477E+01 -.298E-03 -.122E-03 -.131E-01
-----------------------------------------------------------------------------------------------
-.765E+02 -.467E+02 -.192E+02 0.142E-12 -.512E-12 0.239E-10 0.765E+02 0.467E+02 0.160E+02 -.175E-02 -.985E-04 0.317E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00215 6.36575 0.01872 0.001501 -0.001506 -0.011192
9.61879 8.76629 0.01628 0.001498 -0.001663 -0.006500
8.23231 6.36662 0.01704 0.001814 -0.000544 -0.009960
6.84443 8.76676 0.02499 0.000000 -0.002266 -0.008084
12.38762 3.96438 0.01982 0.002136 -0.000637 -0.010180
11.00384 1.56217 0.03054 0.000422 -0.000482 -0.002143
9.61784 3.96411 0.02050 0.001933 -0.001625 -0.011036
2.68867 1.56558 0.02136 0.002522 0.001198 -0.004384
15.16044 8.76613 0.03047 0.001827 -0.000967 -0.007260
13.77233 6.36730 0.01604 0.002049 -0.001419 -0.005163
12.38758 8.76567 0.02311 0.002615 -0.002021 -0.003646
5.45917 6.36633 0.01490 0.001978 0.001130 -0.010203
8.23109 1.56244 0.02596 0.001847 -0.001947 -0.006508
6.84662 3.96357 0.01858 0.001793 -0.001389 -0.016236
5.46008 1.56297 0.02479 0.000267 -0.000896 -0.007321
4.07339 3.96412 0.01445 0.000159 -0.001290 -0.011366
12.38813 7.16091 2.31666 0.002834 0.000557 -0.006117
11.00404 4.75756 2.31435 0.004863 0.000986 -0.017257
9.61890 7.16372 2.31212 0.005636 0.001688 -0.019596
13.77446 4.76023 2.30713 0.003275 -0.000187 -0.009285
11.00388 9.56118 2.32263 0.002493 0.002626 -0.008397
4.07751 2.36223 2.31800 0.003774 0.003115 -0.001368
8.23422 9.56615 2.31269 -0.001342 0.010110 -0.017589
12.39252 2.35897 2.32229 0.000752 -0.000809 -0.012274
8.23159 4.76014 2.30921 -0.002739 -0.001865 -0.024256
6.84378 7.16095 2.31204 -0.002710 -0.001433 -0.019051
5.45853 4.75935 2.30477 -0.005122 -0.001687 -0.019565
15.16025 7.15913 2.31580 -0.000252 0.000405 -0.007434
9.61852 2.35655 2.32087 -0.002453 0.000167 -0.011128
13.77378 9.56061 2.32573 0.000778 -0.000077 -0.006050
6.84610 2.35942 2.31992 -0.001898 -0.001985 -0.016825
16.54713 9.55555 2.33337 -0.001881 0.002474 -0.008367
5.46075 3.15225 4.56991 -0.009303 -0.007121 -0.025426
4.06875 5.55349 4.55316 -0.006641 -0.000676 -0.011260
2.68435 3.15282 4.57343 -0.002535 -0.001359 -0.016710
12.38448 5.55128 4.56668 0.001507 0.002010 -0.010689
6.84647 0.75641 4.58524 -0.002279 -0.005816 -0.011704
11.00256 7.95767 4.57838 0.002783 0.000655 -0.011827
4.07310 0.75871 4.58029 0.001856 0.005829 -0.012694
13.77384 7.96202 4.57589 0.001542 0.002426 -0.006177
9.62250 5.55318 4.55981 0.008427 0.006557 -0.052258
8.23815 3.15153 4.56721 -0.000092 -0.007555 -0.041653
6.84463 5.55501 4.55121 -0.008664 0.013572 -0.041794
11.00609 3.14663 4.57542 0.016356 -0.009970 -0.036159
8.23112 7.97461 4.55564 -0.001256 0.028550 -0.047291
1.30013 0.75541 4.58438 -0.001676 0.005086 -0.009097
5.45946 7.95166 4.58723 -0.002061 0.006631 -0.016073
9.61816 0.75300 4.58893 0.001520 0.000326 -0.011628
6.84295 3.93766 6.82922 -0.017222 -0.000044 -0.077623
5.45615 1.54384 6.88292 -0.007387 -0.017223 -0.006047
4.05372 3.93962 6.83849 -0.017741 0.000041 -0.004248
8.23135 1.54822 6.88521 0.003384 -0.004242 -0.021737
5.45387 6.35141 6.84203 -0.014896 0.011221 -0.011599
15.15388 8.75427 6.89010 -0.003594 0.003716 -0.009578
13.75354 6.35939 6.84125 -0.004467 -0.000812 -0.000389
12.38435 8.75614 6.88432 -0.001748 -0.003286 -0.007450
2.68039 1.54560 6.88224 -0.000684 -0.000393 -0.010178
12.37933 3.95036 6.87495 0.015330 0.000028 -0.010356
10.99907 1.54881 6.88882 0.007714 -0.003567 -0.012814
9.62896 3.94607 6.85409 0.013708 0.009002 -0.058621
9.61646 8.75777 6.87732 0.007830 0.021042 -0.014389
8.24737 6.38261 6.80003 0.028613 -0.004449 -0.005268
6.84622 8.75707 6.88199 -0.003594 0.014461 -0.014434
11.00083 6.35393 6.87365 0.014240 0.007077 -0.009416
8.23548 4.03089 9.46191 -0.435607 0.684629 -0.792415
8.24609 5.47148 8.70199 -0.408331 -0.409019 0.454210
5.55121 4.88201 9.58296 0.145946 -0.004652 0.125889
4.69813 6.18123 9.57225 -0.082254 0.131817 0.160468
7.69150 4.87406 9.33304 0.994360 -0.164476 -0.325371
4.72179 5.26868 9.23769 -0.067471 0.019994 -0.031138
8.49188 3.21225 11.06634 0.356252 -0.134887 0.454431
6.40395 4.40613 11.56106 -0.123266 0.132024 0.576435
7.85624 4.44032 11.54588 -0.428969 -0.324912 0.349822
-----------------------------------------------------------------------------------
total drift: -0.000433 0.000077 0.010231
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.7472650927 eV
energy without entropy= -454.7457399474 energy(sigma->0) = -454.74675671
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.203 7.791
3 0.374 0.214 7.203 7.791
4 0.375 0.214 7.202 7.792
5 0.375 0.214 7.202 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.215 7.202 7.792
10 0.375 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.375 0.214 7.202 7.792
14 0.375 0.214 7.203 7.792
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.203 7.791
17 0.365 0.273 7.198 7.836
18 0.366 0.274 7.197 7.837
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.838
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.837
23 0.366 0.273 7.198 7.837
24 0.366 0.274 7.196 7.836
25 0.366 0.274 7.198 7.837
26 0.365 0.273 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.197 7.836
30 0.366 0.273 7.197 7.836
31 0.366 0.274 7.197 7.837
32 0.366 0.273 7.196 7.835
33 0.366 0.276 7.193 7.836
34 0.366 0.274 7.199 7.840
35 0.366 0.275 7.195 7.836
36 0.366 0.274 7.198 7.837
37 0.365 0.273 7.198 7.835
38 0.365 0.272 7.199 7.835
39 0.365 0.273 7.198 7.836
40 0.365 0.273 7.198 7.836
41 0.367 0.274 7.199 7.840
42 0.366 0.275 7.198 7.839
43 0.367 0.275 7.199 7.841
44 0.366 0.274 7.199 7.839
45 0.366 0.274 7.203 7.843
46 0.366 0.274 7.197 7.837
47 0.366 0.274 7.193 7.833
48 0.365 0.273 7.198 7.836
49 0.368 0.215 7.218 7.801
50 0.375 0.213 7.205 7.793
51 0.367 0.213 7.210 7.790
52 0.375 0.214 7.204 7.793
53 0.364 0.216 7.209 7.789
54 0.374 0.213 7.206 7.793
55 0.376 0.215 7.208 7.799
56 0.375 0.215 7.202 7.792
57 0.375 0.214 7.202 7.792
58 0.375 0.214 7.203 7.793
59 0.375 0.214 7.202 7.792
60 0.377 0.217 7.213 7.807
61 0.376 0.216 7.201 7.793
62 0.386 0.230 7.222 7.838
63 0.375 0.214 7.204 7.793
64 0.375 0.216 7.203 7.794
65 1.124 0.645 0.349 2.117
66 1.119 0.637 0.314 2.070
67 1.162 0.644 0.352 2.157
68 1.181 0.633 0.354 2.168
69 0.150 0.634 0.000 0.784
70 0.147 0.639 0.000 0.787
71 0.154 0.626 0.000 0.780
72 0.154 0.625 0.000 0.780
73 0.523 0.692 0.108 1.323
--------------------------------------------------
tot 29.41 21.41 462.35 513.17
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 -0.000 -0.000
2 0.000 0.000 -0.000 -0.000
3 0.000 0.000 -0.000 -0.000
4 0.000 0.000 -0.000 -0.000
5 0.000 0.000 -0.000 -0.000
6 0.000 0.000 -0.000 -0.000
7 0.000 0.000 -0.000 -0.000
8 0.000 0.000 -0.000 -0.000
9 0.000 0.000 -0.000 -0.000
10 0.000 0.000 -0.000 -0.000
11 0.000 0.000 -0.000 -0.000
12 0.000 0.000 -0.000 -0.000
13 0.000 0.000 -0.000 -0.000
14 0.000 0.000 -0.000 -0.000
15 0.000 0.000 -0.000 -0.000
16 0.000 0.000 -0.000 -0.000
17 0.000 0.000 -0.000 -0.000
18 0.000 0.000 -0.000 -0.000
19 0.000 0.000 -0.000 -0.000
20 0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 0.000 0.000 -0.000 -0.000
23 0.000 0.000 -0.000 -0.000
24 0.000 0.000 -0.000 -0.000
25 0.000 0.000 -0.000 -0.000
26 0.000 0.000 -0.000 -0.000
27 -0.000 0.000 -0.000 -0.000
28 0.000 0.000 -0.000 -0.000
29 0.000 0.000 -0.000 -0.000
30 0.000 0.000 -0.000 -0.000
31 0.000 0.000 -0.000 -0.000
32 0.000 0.000 -0.000 -0.000
33 -0.000 -0.000 -0.000 -0.000
34 -0.000 0.000 -0.000 -0.000
35 -0.000 0.000 -0.000 -0.000
36 -0.000 0.000 -0.000 -0.000
37 -0.000 -0.000 -0.000 -0.000
38 -0.000 -0.000 -0.000 -0.000
39 -0.000 0.000 -0.000 -0.000
40 -0.000 -0.000 -0.000 -0.000
41 -0.000 -0.000 -0.000 -0.000
42 -0.000 0.000 -0.000 -0.000
43 -0.000 -0.000 -0.000 -0.000
44 -0.000 0.000 -0.000 -0.000
45 -0.000 0.000 -0.000 -0.000
46 -0.000 0.000 -0.000 -0.000
47 -0.000 0.000 -0.000 -0.000
48 -0.000 0.000 -0.000 -0.000
49 -0.000 -0.000 -0.000 -0.000
50 -0.000 -0.000 -0.000 -0.000
51 -0.000 -0.000 -0.000 -0.000
52 -0.000 0.000 -0.000 -0.000
53 -0.000 -0.000 -0.000 -0.000
54 -0.000 -0.000 -0.000 -0.000
55 -0.000 -0.000 -0.000 -0.000
56 -0.000 -0.000 -0.000 -0.000
57 -0.000 -0.000 -0.000 -0.000
58 -0.000 -0.000 -0.000 -0.000
59 -0.000 -0.000 -0.000 -0.000
60 -0.000 -0.000 -0.000 -0.000
61 -0.000 -0.000 -0.000 -0.000
62 -0.000 -0.000 -0.000 -0.000
63 -0.000 -0.000 -0.000 -0.000
64 -0.000 -0.000 -0.000 -0.000
65 -0.000 0.000 0.000 -0.000
66 -0.000 -0.000 0.000 -0.000
67 -0.000 0.000 0.000 -0.000
68 -0.000 0.000 0.000 -0.000
69 0.000 0.000 -0.000 0.000
70 0.000 0.000 -0.000 0.000
71 0.000 0.000 0.000 0.000
72 0.000 0.000 0.000 0.000
73 0.000 0.000 -0.000 0.000
--------------------------------------------------
tot -0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6044.749
User time (sec): 4863.156
System time (sec): 1181.592
Elapsed time (sec): 6057.603
Maximum memory used (kb): 209036.
Average memory used (kb): N/A
Minor page faults: 599785
Major page faults: 6
Voluntary context switches: 3034