iterations/neb2_max2_image03_iter4_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 2024.10.01 15:08:20
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 2.80 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 2.80
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 8 2.77 3 2.77 2 2.77 23 2.79 26 2.80
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 2.80
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 2.79
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 15 2.77 6 2.77 5 2.77 2 2.77 4 2.77 23 2.80 22 2.80
24 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 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 17 2.80 21 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 27 2.80 26 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 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 2.80
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 15 2.77 5 2.77 12 2.77 14 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 38 2.77 19 2.77 21 2.77 30 2.77 20 2.77 28 2.77
18 2.77 1 2.80 11 2.80 10 2.80
18 0.745 0.495 0.080- 41 2.76 36 2.76 20 2.77 29 2.77 25 2.77 24 2.77 17 2.77 44 2.78
19 2.78 7 2.80 5 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.77
18 2.78 1 2.80 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.75 36 2.77 28 2.77 27 2.77 18 2.77 24 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- 39 2.77 38 2.77 19 2.77 23 2.77 37 2.77 30 2.77 31 2.77 17 2.77
22 2.77 11 2.80 15 2.80 2 2.80
22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 23 2.77 31 2.77 24 2.77 21 2.77 20 2.77
39 2.77 15 2.79 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 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 22 2.77 20 2.77 18 2.77 46 2.77 29 2.77
32 2.78 6 2.79 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 27 2.77 31 2.77 42 2.77 19 2.77
29 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 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 4 2.80 12 2.80 3 2.80
27 0.244 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 26 2.77 31 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 26 2.77 40 2.77 27 2.77 20 2.77 17 2.77 30 2.77
47 2.78 9 2.79 12 2.80 10 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 29 2.77 21 2.77 48 2.77 31 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 21 2.77 30 2.77 27 2.77 25 2.77 29 2.77
37 2.77 13 2.80 15 2.80 14 2.80
32 0.995 0.995 0.080- 46 2.76 48 2.76 26 2.76 28 2.77 47 2.77 30 2.77 29 2.77 23 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 49 2.77 43 2.77 34 2.78 27 2.78
35 2.78 42 2.78 51 2.78 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 33 2.78 43 2.78
40 2.78 51 2.80 53 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 44 2.77 34 2.77 55 2.77
38 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77
31 2.77 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 40 2.77 45 2.77 41 2.77 37 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 21 2.77 33 2.77 35 2.77 23 2.77 46 2.77 22 2.77 38 2.77
37 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 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.76 25 2.76 36 2.76 62 2.77 19 2.77 42 2.77 38 2.77 44 2.78
43 2.78 45 2.79 64 2.81 60 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.77 48 2.77 37 2.77 41 2.77 25 2.77 49 2.77
33 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 34 2.78 41 2.78 42 2.78
62 2.78 45 2.78 49 2.80 53 2.80
44 0.829 0.328 0.158- 29 2.76 46 2.76 24 2.76 42 2.77 35 2.77 48 2.77 36 2.77 41 2.78
18 2.78 58 2.79 60 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.76 46 2.76 19 2.76 26 2.76 39 2.76 62 2.77 38 2.77 47 2.77
43 2.78 41 2.79 61 2.81 63 2.81
46 0.078 0.079 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.77 47 2.78
23 2.78 57 2.79 63 2.80 59 2.80
47 0.078 0.828 0.158- 43 2.77 32 2.77 34 2.77 45 2.77 53 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 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77
29 2.78 59 2.80 52 2.80 54 2.80
49 0.413 0.410 0.235- 52 2.76 50 2.77 33 2.77 60 2.77 42 2.77 53 2.78 51 2.79 43 2.80
62 2.81
50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80
33 2.82
51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 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 60 2.77 50 2.77 48 2.80 37 2.80
42 2.82
53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 51 2.79 55 2.79 62 2.79 34 2.80
43 2.80
54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 53 2.78 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 36 2.77 40 2.77 54 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- 51 2.76 63 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 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.77 52 2.77 57 2.77 58 2.77 54 2.77 63 2.77 48 2.80 46 2.80
44 2.81
60 0.662 0.411 0.237- 66 2.73 58 2.76 59 2.77 52 2.77 64 2.77 49 2.77 62 2.79 44 2.80
42 2.80 41 2.81
61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.664 0.235- 66 2.16 61 2.75 64 2.76 63 2.76 41 2.77 45 2.77 43 2.78 60 2.79
53 2.79 49 2.81
63 0.162 0.912 0.237- 57 2.76 62 2.76 61 2.77 59 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.81
64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 61 2.77 60 2.77 38 2.80 41 2.81
36 2.81
65 0.556 0.388 0.331- 71 1.25 69 1.52 66 1.91 73 1.98
66 0.467 0.565 0.302- 69 1.12 65 1.91 62 2.16 60 2.73
67 0.246 0.509 0.331- 70 0.99 68 1.56
68 0.101 0.645 0.330- 70 0.98 67 1.56
69 0.423 0.528 0.329- 66 1.12 65 1.52
70 0.151 0.551 0.317- 68 0.98 67 0.99
71 0.596 0.341 0.370- 65 1.25
72 0.347 0.458 0.397-
73 0.470 0.474 0.391- 65 1.98
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
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660851820 0.662976800 0.000649580
0.411059590 0.913030060 0.000564360
0.410982840 0.663081730 0.000606700
0.160823330 0.913059190 0.000884900
0.910848260 0.412892090 0.000691380
0.911142180 0.162715830 0.001051020
0.661054150 0.412874010 0.000720490
0.160986420 0.163024910 0.000689790
0.910920320 0.913001570 0.001078620
0.910645070 0.663147620 0.000562070
0.660826040 0.912967340 0.000811680
0.160882830 0.663047930 0.000527970
0.661035550 0.162749150 0.000899070
0.411135070 0.412820970 0.000658780
0.411080090 0.162778770 0.000831950
0.160969790 0.412867870 0.000492500
0.744443890 0.745793460 0.079732440
0.744700840 0.495487560 0.079705240
0.494458560 0.746121840 0.079595370
0.994517370 0.495760250 0.079404280
0.494569490 0.995778930 0.079946050
0.244699420 0.245920890 0.079727580
0.244554970 0.996226730 0.079638350
0.994971040 0.245570170 0.079900900
0.494520680 0.495801570 0.079535810
0.244372790 0.745793820 0.079632040
0.244489040 0.495690910 0.079357290
0.994629690 0.745595480 0.079743210
0.744891190 0.245380360 0.079894810
0.744479060 0.995712270 0.080061810
0.494592730 0.245677160 0.079835690
0.994941280 0.995103590 0.080346260
0.328359880 0.328247190 0.157238480
0.077833210 0.578333150 0.156750710
0.077835530 0.328296240 0.157350690
0.827914740 0.578106400 0.157172910
0.578142730 0.078756070 0.157806070
0.578020460 0.828685630 0.157586890
0.327858250 0.078922330 0.157632010
0.827733990 0.829165460 0.157513810
0.578550800 0.578337820 0.157086200
0.578988860 0.328215250 0.157262230
0.328043450 0.578535050 0.156824040
0.828612920 0.327789620 0.157558370
0.327389640 0.830007860 0.156986060
0.077919560 0.078547180 0.157787340
0.078438730 0.827871900 0.158035330
0.828339290 0.078342820 0.157954090
0.412597910 0.409895730 0.235344050
0.411748130 0.160760530 0.236865860
0.160639320 0.409898090 0.235300800
0.661758800 0.161225480 0.237058200
0.161391390 0.660871430 0.235874220
0.910913770 0.911686160 0.237158720
0.909311470 0.662176340 0.235456320
0.661006460 0.911870690 0.236936980
0.161275960 0.160809980 0.236853750
0.910767900 0.411300880 0.236611660
0.911330120 0.161302840 0.237093210
0.662196300 0.411090120 0.236608680
0.411343230 0.911889310 0.236703160
0.411793320 0.663522160 0.234716760
0.161574010 0.911820590 0.236878980
0.661323030 0.661653100 0.236610210
0.555873670 0.387600700 0.330866410
0.467067550 0.565261460 0.301590930
0.245539470 0.509020350 0.330588980
0.101158120 0.645102530 0.330136410
0.422955120 0.527801100 0.329070830
0.150851630 0.551155920 0.317266720
0.595737410 0.341286510 0.370481050
0.347297720 0.458259810 0.396883830
0.469654940 0.474446800 0.390501530
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)
0.030065516 -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
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 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)
0.66085182 0.66297680 0.00064958
0.41105959 0.91303006 0.00056436
0.41098284 0.66308173 0.00060670
0.16082333 0.91305919 0.00088490
0.91084826 0.41289209 0.00069138
0.91114218 0.16271583 0.00105102
0.66105415 0.41287401 0.00072049
0.16098642 0.16302491 0.00068979
0.91092032 0.91300157 0.00107862
0.91064507 0.66314762 0.00056207
0.66082604 0.91296734 0.00081168
0.16088283 0.66304793 0.00052797
0.66103555 0.16274915 0.00089907
0.41113507 0.41282097 0.00065878
0.41108009 0.16277877 0.00083195
0.16096979 0.41286787 0.00049250
0.74444389 0.74579346 0.07973244
0.74470084 0.49548756 0.07970524
0.49445856 0.74612184 0.07959537
0.99451737 0.49576025 0.07940428
0.49456949 0.99577893 0.07994605
0.24469942 0.24592089 0.07972758
0.24455497 0.99622673 0.07963835
0.99497104 0.24557017 0.07990090
0.49452068 0.49580157 0.07953581
0.24437279 0.74579382 0.07963204
0.24448904 0.49569091 0.07935729
0.99462969 0.74559548 0.07974321
0.74489119 0.24538036 0.07989481
0.74447906 0.99571227 0.08006181
0.49459273 0.24567716 0.07983569
0.99494128 0.99510359 0.08034626
0.32835988 0.32824719 0.15723848
0.07783321 0.57833315 0.15675071
0.07783553 0.32829624 0.15735069
0.82791474 0.57810640 0.15717291
0.57814273 0.07875607 0.15780607
0.57802046 0.82868563 0.15758689
0.32785825 0.07892233 0.15763201
0.82773399 0.82916546 0.15751381
0.57855080 0.57833782 0.15708620
0.57898886 0.32821525 0.15726223
0.32804345 0.57853505 0.15682404
0.82861292 0.32778962 0.15755837
0.32738964 0.83000786 0.15698606
0.07791956 0.07854718 0.15778734
0.07843873 0.82787190 0.15803533
0.82833929 0.07834282 0.15795409
0.41259791 0.40989573 0.23534405
0.41174813 0.16076053 0.23686586
0.16063932 0.40989809 0.23530080
0.66175880 0.16122548 0.23705820
0.16139139 0.66087143 0.23587422
0.91091377 0.91168616 0.23715872
0.90931147 0.66217634 0.23545632
0.66100646 0.91187069 0.23693698
0.16127596 0.16080998 0.23685375
0.91076790 0.41130088 0.23661166
0.91133012 0.16130284 0.23709321
0.66219630 0.41109012 0.23660868
0.41134323 0.91188931 0.23670316
0.41179332 0.66352216 0.23471676
0.16157401 0.91182059 0.23687898
0.66132303 0.66165310 0.23661021
0.55587367 0.38760070 0.33086641
0.46706755 0.56526146 0.30159093
0.24553947 0.50902035 0.33058898
0.10115812 0.64510253 0.33013641
0.42295512 0.52780110 0.32907083
0.15085163 0.55115592 0.31726672
0.59573741 0.34128651 0.37048105
0.34729772 0.45825981 0.39688383
0.46965494 0.47444680 0.39050153
position of ions in cartesian coordinates (Angst):
11.00197546 6.36559582 0.01887187
9.61871178 8.76649128 0.01639602
8.23228501 6.36660331 0.01762610
6.84452914 8.76677098 0.02570848
12.38732886 3.96439840 0.02008626
11.00374816 1.56232195 0.03053467
9.61778659 3.96422480 0.02093197
2.68856045 1.56528959 0.02004006
15.16045923 8.76621773 0.03133651
13.77235490 6.36723596 0.01632949
12.38749947 8.76588907 0.02358126
5.45926412 6.36627878 0.01533880
8.23102595 1.56264187 0.02612015
6.84666499 3.96371554 0.01913915
5.45995923 1.56292627 0.02417015
4.07336781 3.96416585 0.01430831
12.38784223 7.16076299 2.31641971
11.00313299 4.75744180 2.31562949
9.61810050 7.16391595 2.31243750
13.77433525 4.76006005 2.30688587
11.00329174 9.56100756 2.32262560
4.07620767 2.36121836 2.31627852
8.23388839 9.56530713 2.31368617
12.39244907 2.35785091 2.32131388
8.23115155 4.76045678 2.31070714
6.84360649 7.16076645 2.31350285
5.45846260 4.75939428 2.30552070
15.16052941 7.15886208 2.31673261
9.61878686 2.35602844 2.32113695
13.77364436 9.56036752 2.32598870
6.84539843 2.35887817 2.31941937
16.54711948 9.55452326 2.33425266
5.46011438 3.15167732 4.56815713
4.06888931 5.55288674 4.55398624
2.68284815 3.15214827 4.57141710
12.38371043 5.55070960 4.56625216
6.84639027 0.75617927 4.58464699
11.00223101 7.95665517 4.57827928
4.07243319 0.75777562 4.57959013
13.77343959 7.96126228 4.57615613
9.62032050 5.55293158 4.56373303
8.23863549 3.15137064 4.56884713
6.84406416 5.55482529 4.55611665
11.00383275 3.14728394 4.57745071
8.23084216 7.96935061 4.56082372
1.29930858 0.75417360 4.58410284
5.45890800 7.94884212 4.59130755
9.61800341 0.75221143 4.58894733
6.84666743 3.93562874 6.83731234
5.45617771 1.54354807 6.88152460
4.05324110 3.93565140 6.83605583
8.23059816 1.54801230 6.88711254
5.45283715 6.34538104 6.85271506
15.15309470 8.75358778 6.89003289
13.75218517 6.35791018 6.84057406
12.38342055 8.75535955 6.88359080
2.67949220 1.54402286 6.88117277
12.37761713 3.94912034 6.87413947
10.99799900 1.54875508 6.88812966
9.62056059 3.94709672 6.87405290
9.61553277 8.75553833 6.87679777
8.24371222 6.37083212 6.81908806
6.84598574 8.75487851 6.88190576
10.99986186 6.35288627 6.87409735
8.31155993 3.72156220 9.61246732
8.31182884 5.42737844 8.76194401
5.54399968 4.88737738 9.60440731
4.69762288 6.19397537 9.59125906
7.61509919 5.06770143 9.56030139
4.72778156 5.29194358 9.21736352
8.49678483 3.27687482 10.76336817
6.39079464 4.39999821 11.53043262
7.83708852 4.55541818 11.34501141
--------------------------------------------------------------------------------------------------------
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 4618 (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) : 0.4223510E+04 (-0.2538059E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14380.925601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006167 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65848137
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -404117.06934783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.57978211
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00080958
eigenvalues EBANDS = 2479.95127954
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.50966841 eV
energy without entropy = 4223.50885883 energy(sigma->0) = 4223.50939855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4325943E+04 (-0.3922810E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14380.925601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006167 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65848137
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -404117.06934783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.57978211
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00144762
eigenvalues EBANDS = -1845.99244445
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.43341754 eV
energy without entropy = -102.43486516 energy(sigma->0) = -102.43390008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3229963E+03 (-0.3023395E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14380.925601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006167 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65848137
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -404117.06934783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.57978211
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00694600
eigenvalues EBANDS = -2168.99428495
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.42975965 eV
energy without entropy = -425.43670565 energy(sigma->0) = -425.43207499
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10872
total energy-change (2. order) :-0.8653053E+01 (-0.8544517E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14380.925601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006167 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65848137
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -404117.06934783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.57978211
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00708405
eigenvalues EBANDS = -2177.64747592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.08281257 eV
energy without entropy = -434.08989662 energy(sigma->0) = -434.08517392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11248
total energy-change (2. order) :-0.2979709E+00 (-0.2970736E+00)
number of electron 674.0000009 magnetization 69.7985161
augmentation part 188.5572298 magnetization 54.4598113
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14380.925601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006167 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98792E+01 rms(broyden)= 0.98789E+01
rms(prec ) = 0.99493E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65848137
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -404117.06934783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.57978211
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00703233
eigenvalues EBANDS = -2177.94539505
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.38078342 eV
energy without entropy = -434.38781575 energy(sigma->0) = -434.38312753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9680
total energy-change (2. order) : 0.5600611E+02 (-0.1141735E+02)
number of electron 674.0000009 magnetization 66.6548470
augmentation part 198.5582845 magnetization 48.3227590
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.272858 electrons x Angstroem
Tr[quadrupol] -14371.036261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002178 eV
added-field ion interaction 2.330095 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68569E+01 rms(broyden)= 0.68567E+01
rms(prec ) = 0.71148E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0354
1.0354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.98023165
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403365.40573811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.21141558
PAW double counting = 51998.33462772 -50289.66446251
entropy T*S EENTRO = -0.00505594
eigenvalues EBANDS = -2793.36243489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.37467656 eV
energy without entropy = -378.36962062 energy(sigma->0) = -378.37299125
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10329
total energy-change (2. order) :-0.1909829E+03 (-0.2143854E+02)
number of electron 674.0000009 magnetization 64.4206916
augmentation part 190.8160536 magnetization 47.1975054
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -3.415273 electrons x Angstroem
Tr[quadrupol] -14389.827072
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.341231 eV
added-field ion interaction -59.734539 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10470E+02 rms(broyden)= 0.10470E+02
rms(prec ) = 0.12869E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8097
1.3312 0.2882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.57654473
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -404120.82321798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.84433252
PAW double counting = 56775.92091308 -55110.16152966
entropy T*S EENTRO = 0.00972019
eigenvalues EBANDS = -2111.26109255
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -569.35758973 eV
energy without entropy = -569.36730992 energy(sigma->0) = -569.36082979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10302
total energy-change (2. order) : 0.4538056E+02 (-0.1114912E+02)
number of electron 674.0000010 magnetization 62.7337629
augmentation part 198.1634952 magnetization 49.5516530
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 3.610904 electrons x Angstroem
Tr[quadrupol] -14390.222523
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.381443 eV
added-field ion interaction 117.023871 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91314E+01 rms(broyden)= 0.91304E+01
rms(prec ) = 0.11326E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7213
1.5684 0.4168 0.1787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1470.29474236
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403738.14186789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.95712065
PAW double counting = 59415.59181157 -57781.09531231
entropy T*S EENTRO = 0.01088795
eigenvalues EBANDS = -2595.13115224
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -523.97702995 eV
energy without entropy = -523.98791791 energy(sigma->0) = -523.98065927
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10153
total energy-change (2. order) : 0.1330116E+03 (-0.4490848E+01)
number of electron 674.0000009 magnetization 60.3518735
augmentation part 201.4488467 magnetization 45.6575911
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.927936 electrons x Angstroem
Tr[quadrupol] -14378.305137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025190 eV
added-field ion interaction -21.767177 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39435E+01 rms(broyden)= 0.39422E+01
rms(prec ) = 0.52213E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7743
1.8926 0.6602 0.4065 0.1379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.85994777
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403479.13121091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.11618215
PAW double counting = 60856.89525047 -59238.59758834
entropy T*S EENTRO = -0.00814939
eigenvalues EBANDS = -2568.63664681
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.96547513 eV
energy without entropy = -390.95732574 energy(sigma->0) = -390.96275867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10492
total energy-change (2. order) :-0.3008630E+02 (-0.4514479E+01)
number of electron 674.0000010 magnetization 58.8543435
augmentation part 199.4008519 magnetization 44.6092450
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 1.156230 electrons x Angstroem
Tr[quadrupol] -14391.527792
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.039110 eV
added-field ion interaction 16.773202 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56924E+01 rms(broyden)= 0.56922E+01
rms(prec ) = 0.74036E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7250
2.0586 0.7470 0.3447 0.3447 0.1299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.38640665
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403829.92111043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.90421087
PAW double counting = 61409.06586689 -59788.44112112
entropy T*S EENTRO = -0.01516929
eigenvalues EBANDS = -2287.56759376
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -421.05177023 eV
energy without entropy = -421.03660094 energy(sigma->0) = -421.04671380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9689
total energy-change (2. order) : 0.4335085E+02 (-0.1106951E+01)
number of electron 674.0000009 magnetization 58.0947046
augmentation part 200.5092057 magnetization 43.2770358
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.223784 electrons x Angstroem
Tr[quadrupol] -14387.747757
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001465 eV
added-field ion interaction -1.243337 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25681E+01 rms(broyden)= 0.25680E+01
rms(prec ) = 0.29128E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6821
1.8295 0.7790 0.7790 0.2873 0.2873 0.1301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.40751301
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403772.30355316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.18911732
PAW double counting = 61862.73335487 -60246.65967373
entropy T*S EENTRO = 0.00637555
eigenvalues EBANDS = -2280.61079578
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.70092198 eV
energy without entropy = -377.70729753 energy(sigma->0) = -377.70304716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10265
total energy-change (2. order) : 0.3038919E+01 (-0.6271526E+00)
number of electron 674.0000010 magnetization 56.9988220
augmentation part 200.9298235 magnetization 40.4651265
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 0.073263 electrons x Angstroem
Tr[quadrupol] -14384.102442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000157 eV
added-field ion interaction -0.685892 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20545E+01 rms(broyden)= 0.20544E+01
rms(prec ) = 0.24814E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6412
1.9171 0.7180 0.7180 0.4510 0.2775 0.2775 0.1293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.96626572
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403676.88776372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.38292965
PAW double counting = 61423.69095429 -59801.15100393
entropy T*S EENTRO = -0.00351267
eigenvalues EBANDS = -2382.19661245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.66200317 eV
energy without entropy = -374.65849050 energy(sigma->0) = -374.66083228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10270
total energy-change (2. order) :-0.2635469E+01 (-0.2331177E+00)
number of electron 674.0000009 magnetization 55.3345375
augmentation part 200.9075350 magnetization 39.2741554
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.039486 electrons x Angstroem
Tr[quadrupol] -14382.996166
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000046 eV
added-field ion interaction 0.572818 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15187E+01 rms(broyden)= 0.15187E+01
rms(prec ) = 0.16752E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6438
2.0452 0.7323 0.7323 0.6973 0.2876 0.2876 0.1295 0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.22508729
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403649.54136216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.10719175
PAW double counting = 61539.52227166 -59917.41172941
entropy T*S EENTRO = -0.00563740
eigenvalues EBANDS = -2409.73003363
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.29747195 eV
energy without entropy = -377.29183455 energy(sigma->0) = -377.29559282
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10269
total energy-change (2. order) :-0.1872171E+01 (-0.1190886E+00)
number of electron 674.0000009 magnetization 52.5616198
augmentation part 200.8386838 magnetization 36.1390696
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.037933 electrons x Angstroem
Tr[quadrupol] -14382.802422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction -0.663469 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10284E+01 rms(broyden)= 0.10284E+01
rms(prec ) = 0.10860E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6668
2.1113 0.7736 0.7736 0.7115 0.7115 0.2847 0.2847 0.1295 0.2205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.98880337
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403657.28052792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.72769843
PAW double counting = 61816.11748993 -60196.58465899
entropy T*S EENTRO = -0.00426586
eigenvalues EBANDS = -2397.67092229
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.16964339 eV
energy without entropy = -379.16537752 energy(sigma->0) = -379.16822143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10343
total energy-change (2. order) :-0.4193767E+01 (-0.8543286E-01)
number of electron 674.0000009 magnetization 50.0683755
augmentation part 200.7088494 magnetization 33.7812378
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.064554 electrons x Angstroem
Tr[quadrupol] -14383.055302
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000122 eV
added-field ion interaction 0.936476 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10574E+01 rms(broyden)= 0.10573E+01
rms(prec ) = 0.11965E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6951
2.1378 0.9849 0.9849 0.7128 0.7128 0.5127 0.2829 0.2829 0.1295 0.2098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.58866849
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403681.34180442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.26524872
PAW double counting = 61919.00264303 -60300.05736653
entropy T*S EENTRO = 0.00195169
eigenvalues EBANDS = -2376.35949163
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36341072 eV
energy without entropy = -383.36536241 energy(sigma->0) = -383.36406128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10744
total energy-change (2. order) :-0.2852146E+01 (-0.1043246E+00)
number of electron 674.0000009 magnetization 47.1588220
augmentation part 200.4465877 magnetization 31.5781244
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.150700 electrons x Angstroem
Tr[quadrupol] -14383.452996
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000664 eV
added-field ion interaction 2.186177 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96980E+00 rms(broyden)= 0.96978E+00
rms(prec ) = 0.10838E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7187
2.1383 1.6614 0.7981 0.7981 0.6764 0.6764 0.2861 0.2861 0.1295 0.2446
0.2108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.83782748
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403707.65872061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.04260614
PAW double counting = 61872.43593731 -60252.31003139
entropy T*S EENTRO = -0.00385717
eigenvalues EBANDS = -2354.09605794
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.21555624 eV
energy without entropy = -386.21169908 energy(sigma->0) = -386.21427052
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11013
total energy-change (2. order) :-0.3801114E+01 (-0.1058176E+00)
number of electron 674.0000009 magnetization 45.1799494
augmentation part 200.2325998 magnetization 30.3051410
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.153934 electrons x Angstroem
Tr[quadrupol] -14383.837294
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000693 eV
added-field ion interaction 2.233096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72739E+00 rms(broyden)= 0.72738E+00
rms(prec ) = 0.82530E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7149
2.0217 2.0217 0.8096 0.8096 0.6748 0.6748 0.3981 0.2861 0.2861 0.1295
0.2614 0.2058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.88471725
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403729.64931579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.65057574
PAW double counting = 61777.31235048 -60155.61095859
entropy T*S EENTRO = -0.00385543
eigenvalues EBANDS = -2335.13692335
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.01666976 eV
energy without entropy = -390.01281433 energy(sigma->0) = -390.01538462
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10779
total energy-change (2. order) :-0.2868886E+01 (-0.5737316E-01)
number of electron 674.0000009 magnetization 42.1053484
augmentation part 200.1998586 magnetization 27.9041990
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.135844 electrons x Angstroem
Tr[quadrupol] -14384.350074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000540 eV
added-field ion interaction 6.429018 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60216E+00 rms(broyden)= 0.60215E+00
rms(prec ) = 0.65533E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7232
2.1309 2.1309 0.8404 0.8404 0.7147 0.7147 0.5072 0.3846 0.2833 0.2833
0.1295 0.2343 0.2078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.08079305
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403733.92578475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.56239416
PAW double counting = 61701.82588921 -60079.35110730
entropy T*S EENTRO = -0.01351125
eigenvalues EBANDS = -2336.60096855
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.88555550 eV
energy without entropy = -392.87204424 energy(sigma->0) = -392.88105175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11714
total energy-change (2. order) :-0.3992484E+01 (-0.9711827E-01)
number of electron 674.0000009 magnetization 39.6598526
augmentation part 200.2109343 magnetization 26.9832302
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.166666 electrons x Angstroem
Tr[quadrupol] -14385.000577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000813 eV
added-field ion interaction 9.379508 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59607E+00 rms(broyden)= 0.59605E+00
rms(prec ) = 0.62324E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7201
2.1413 2.1413 0.9382 0.9382 0.7355 0.7355 0.5414 0.5414 0.2842 0.2842
0.1295 0.2455 0.2048 0.2200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.03100991
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403740.64319794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.69351966
PAW double counting = 61618.05882838 -59994.93789514
entropy T*S EENTRO = -0.02239913
eigenvalues EBANDS = -2334.59464477
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.87803909 eV
energy without entropy = -396.85563996 energy(sigma->0) = -396.87057271
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11219
total energy-change (2. order) :-0.2263220E+01 (-0.5187826E-01)
number of electron 674.0000009 magnetization 36.1541704
augmentation part 200.2151708 magnetization 24.3916028
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.184715 electrons x Angstroem
Tr[quadrupol] -14385.513873
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000998 eV
added-field ion interaction 10.946384 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53071E+00 rms(broyden)= 0.53071E+00
rms(prec ) = 0.57614E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7725
2.2849 2.2849 1.2360 1.2360 0.7439 0.7439 0.6538 0.6538 0.3746 0.2848
0.2848 0.1295 0.2587 0.2066 0.2115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.59770040
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403747.77293283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.08102598
PAW double counting = 61587.10153604 -59963.86547439
entropy T*S EENTRO = -0.02126750
eigenvalues EBANDS = -2329.79858688
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.14125923 eV
energy without entropy = -399.11999173 energy(sigma->0) = -399.13417006
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12004
total energy-change (2. order) :-0.2915145E+01 (-0.9194009E-01)
number of electron 674.0000009 magnetization 24.8519723
augmentation part 200.1358596 magnetization 14.3394993
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.136584 electrons x Angstroem
Tr[quadrupol] -14385.857474
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000546 eV
added-field ion interaction 8.094120 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48776E+00 rms(broyden)= 0.48775E+00
rms(prec ) = 0.49894E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9856
5.6741 2.3434 1.2976 1.2976 0.8475 0.7155 0.7155 0.5967 0.5967 0.1295
0.2847 0.2847 0.3262 0.2495 0.2076 0.2032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.74588919
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403757.22866534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.00323294
PAW double counting = 61541.41441866 -59917.86266150
entropy T*S EENTRO = -0.01147420
eigenvalues EBANDS = -2318.65388413
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.05640444 eV
energy without entropy = -402.04493024 energy(sigma->0) = -402.05257970
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14610
total energy-change (2. order) :-0.6397423E+01 (-0.5484946E+00)
number of electron 674.0000009 magnetization 19.6974701
augmentation part 199.9249535 magnetization 13.0540746
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.034888 electrons x Angstroem
Tr[quadrupol] -14386.587028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000036 eV
added-field ion interaction -1.547042 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69281E+00 rms(broyden)= 0.69279E+00
rms(prec ) = 0.76992E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0707
7.6023 2.3238 1.4009 1.4009 0.7251 0.7251 0.8010 0.6130 0.6130 0.1295
0.2845 0.2845 0.3543 0.2841 0.2490 0.2077 0.2026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.10523718
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403771.33209098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.91112078
PAW double counting = 61261.93046079 -59635.83434114
entropy T*S EENTRO = -0.01798693
eigenvalues EBANDS = -2299.75296674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.45382709 eV
energy without entropy = -408.43584016 energy(sigma->0) = -408.44783145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12520
total energy-change (2. order) :-0.4209014E+00 (-0.9213132E-01)
number of electron 674.0000009 magnetization 17.6117769
augmentation part 199.8146495 magnetization 13.1046147
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.082876 electrons x Angstroem
Tr[quadrupol] -14387.367320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000201 eV
added-field ion interaction -3.180439 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62825E+00 rms(broyden)= 0.62824E+00
rms(prec ) = 0.67191E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0733
8.3056 2.3240 1.4736 1.4736 0.7295 0.7295 0.7309 0.7309 0.5678 0.1295
0.3183 0.2884 0.2884 0.2852 0.2852 0.2485 0.2076 0.2025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.47167473
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403778.22941844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.81122848
PAW double counting = 61187.98729363 -59561.47097891
entropy T*S EENTRO = -0.03385054
eigenvalues EBANDS = -2291.94741739
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.87472850 eV
energy without entropy = -408.84087796 energy(sigma->0) = -408.86344499
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10713
total energy-change (2. order) :-0.1075406E+01 (-0.1295324E-01)
number of electron 674.0000009 magnetization 16.0735050
augmentation part 199.7838955 magnetization 12.6699094
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.101622 electrons x Angstroem
Tr[quadrupol] -14387.708323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000302 eV
added-field ion interaction -3.596602 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59902E+00 rms(broyden)= 0.59901E+00
rms(prec ) = 0.63122E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0664
8.8177 2.3396 1.5248 1.5248 0.7325 0.7325 0.7317 0.7317 0.5895 0.3414
0.3414 0.2849 0.2849 0.3227 0.1295 0.2488 0.2078 0.2027 0.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.05541070
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403778.20321729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.68788896
PAW double counting = 61175.59693564 -59549.23955826
entropy T*S EENTRO = -0.03348692
eigenvalues EBANDS = -2291.35084742
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.95013465 eV
energy without entropy = -409.91664773 energy(sigma->0) = -409.93897234
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10625
total energy-change (2. order) :-0.8530021E+00 (-0.7239713E-02)
number of electron 674.0000009 magnetization 12.9291789
augmentation part 199.7785759 magnetization 10.2390839
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.124315 electrons x Angstroem
Tr[quadrupol] -14387.788586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000452 eV
added-field ion interaction -4.399756 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59331E+00 rms(broyden)= 0.59331E+00
rms(prec ) = 0.62328E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0899
9.6206 2.3620 1.5735 1.5735 0.7364 0.7364 0.7163 0.6673 0.6673 0.5051
0.5051 0.2846 0.2846 0.3412 0.1295 0.2663 0.2508 0.2074 0.2029 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.25210658
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403775.43122424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.81108869
PAW double counting = 61159.24614214 -59532.96673603
entropy T*S EENTRO = -0.02790635
eigenvalues EBANDS = -2293.22334753
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.80313679 eV
energy without entropy = -410.77523044 energy(sigma->0) = -410.79383467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11494
total energy-change (2. order) :-0.4732704E+00 (-0.1130213E-01)
number of electron 674.0000009 magnetization 5.8350710
augmentation part 199.7937085 magnetization 4.1471132
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.163499 electrons x Angstroem
Tr[quadrupol] -14387.792783
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000782 eV
added-field ion interaction -5.786558 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59580E+00 rms(broyden)= 0.59580E+00
rms(prec ) = 0.63267E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2385
12.4061 2.2708 1.7228 1.7228 0.9333 0.9333 0.8659 0.7130 0.7130 0.5932
0.5932 0.4166 0.2846 0.2846 0.1295 0.3295 0.2759 0.2492 0.2076 0.2026
0.1615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.86497440
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403767.03819745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.33988518
PAW double counting = 61112.02055070 -59485.68200756
entropy T*S EENTRO = -0.01209566
eigenvalues EBANDS = -2300.30625672
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.27640718 eV
energy without entropy = -411.26431152 energy(sigma->0) = -411.27237529
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12698
total energy-change (2. order) :-0.3182955E-01 (-0.2086436E-01)
number of electron 674.0000009 magnetization 5.1535472
augmentation part 199.8856941 magnetization 4.4866026
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.171786 electrons x Angstroem
Tr[quadrupol] -14387.786488
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000863 eV
added-field ion interaction -4.542235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55469E+00 rms(broyden)= 0.55469E+00
rms(prec ) = 0.61592E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2786
13.8348 2.0942 1.9181 1.9181 0.9530 0.9292 0.9292 0.7166 0.7166 0.6033
0.6033 0.4115 0.4115 0.2847 0.2847 0.1295 0.3200 0.2543 0.2447 0.2077
0.2026 0.1616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.10921643
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403747.71423895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.00823120
PAW double counting = 61084.32653830 -59458.67125563
entropy T*S EENTRO = -0.00123191
eigenvalues EBANDS = -2319.90223611
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.30823673 eV
energy without entropy = -411.30700482 energy(sigma->0) = -411.30782609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10823
total energy-change (2. order) :-0.3335895E+00 (-0.7075220E-02)
number of electron 674.0000009 magnetization 4.9909605
augmentation part 199.8914849 magnetization 4.5110692
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.128155 electrons x Angstroem
Tr[quadrupol] -14387.467381
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000480 eV
added-field ion interaction -3.006223 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45300E+00 rms(broyden)= 0.45299E+00
rms(prec ) = 0.52558E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3202
15.2118 2.1182 2.0146 2.0146 0.9856 0.9856 0.8645 0.7279 0.7279 0.6357
0.6357 0.5052 0.5052 0.3615 0.2846 0.2846 0.1295 0.3059 0.2500 0.2437
0.2077 0.2026 0.1615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.64561120
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403735.47367581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.44876386
PAW double counting = 61182.42405316 -59558.14646453
entropy T*S EENTRO = -0.00146913
eigenvalues EBANDS = -2332.07538488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.64182618 eV
energy without entropy = -411.64035705 energy(sigma->0) = -411.64133647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10695
total energy-change (2. order) :-0.8343077E+00 (-0.5357028E-02)
number of electron 674.0000009 magnetization 3.1436757
augmentation part 199.9377993 magnetization 2.5997739
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.128509 electrons x Angstroem
Tr[quadrupol] -14386.866184
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000483 eV
added-field ion interaction -3.014520 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38175E+00 rms(broyden)= 0.38174E+00
rms(prec ) = 0.42106E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4356
18.1716 2.1638 2.1638 2.1135 1.1531 1.1531 0.7512 0.7512 0.7046 0.7046
0.6808 0.5900 0.5900 0.3984 0.2846 0.2846 0.1295 0.3227 0.2916 0.2499
0.2077 0.2026 0.2308 0.1614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.63731158
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403714.30351575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.42271225
PAW double counting = 61205.08969049 -59581.42517031
entropy T*S EENTRO = 0.00039134
eigenvalues EBANDS = -2352.43429343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.47613391 eV
energy without entropy = -412.47652525 energy(sigma->0) = -412.47626435
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11152
total energy-change (2. order) :-0.7379387E+00 (-0.7456062E-02)
number of electron 674.0000009 magnetization 1.2449888
augmentation part 200.0312992 magnetization 1.0449317
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.117888 electrons x Angstroem
Tr[quadrupol] -14386.115078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000407 eV
added-field ion interaction -2.765382 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33087E+00 rms(broyden)= 0.33087E+00
rms(prec ) = 0.36341E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5642
21.7945 2.3492 2.3492 1.8941 1.3884 1.3884 0.8238 0.8238 0.7224 0.7224
0.6383 0.5768 0.5768 0.4512 0.2846 0.2846 0.3564 0.1295 0.3050 0.2508
0.2390 0.2077 0.2026 0.1615 0.1831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.88652559
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403681.00971765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.32005394
PAW double counting = 61223.82387648 -59601.05911070
entropy T*S EENTRO = 0.00417228
eigenvalues EBANDS = -2384.71661249
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.21407260 eV
energy without entropy = -413.21824488 energy(sigma->0) = -413.21546336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10991
total energy-change (2. order) :-0.6155486E+00 (-0.6445259E-02)
number of electron 674.0000009 magnetization 1.6322088
augmentation part 200.1180459 magnetization 1.7681167
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.083040 electrons x Angstroem
Tr[quadrupol] -14385.447184
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000202 eV
added-field ion interaction -1.452399 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23279E+00 rms(broyden)= 0.23279E+00
rms(prec ) = 0.27939E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5695
22.5750 2.5819 2.5819 1.5781 1.5781 1.5059 0.8601 0.8601 0.7204 0.7204
0.6478 0.5965 0.5965 0.4246 0.4246 0.2847 0.2847 0.1295 0.3280 0.3009
0.2490 0.2368 0.2077 0.2026 0.1615 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.19971436
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403648.18284126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.32782138
PAW double counting = 61265.47951588 -59643.73735282
entropy T*S EENTRO = 0.00008474
eigenvalues EBANDS = -2417.45330338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.82962116 eV
energy without entropy = -413.82970590 energy(sigma->0) = -413.82964941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10393
total energy-change (2. order) :-0.6169491E+00 (-0.2546224E-02)
number of electron 674.0000009 magnetization 2.4829622
augmentation part 200.1263589 magnetization 2.4902653
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.057837 electrons x Angstroem
Tr[quadrupol] -14384.918969
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000098 eV
added-field ion interaction -0.839023 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19234E+00 rms(broyden)= 0.19233E+00
rms(prec ) = 0.24154E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5551
22.6270 2.7647 2.7647 1.7287 1.7287 1.3348 0.8228 0.8228 0.7232 0.7232
0.7040 0.7040 0.6623 0.4948 0.4948 0.3719 0.2846 0.2846 0.1295 0.3142
0.2788 0.2501 0.2351 0.2077 0.2026 0.1615 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.81319408
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403631.66661571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60399364
PAW double counting = 61317.92901256 -59696.69399003
entropy T*S EENTRO = -0.00119561
eigenvalues EBANDS = -2433.96770919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.44657030 eV
energy without entropy = -414.44537469 energy(sigma->0) = -414.44617176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10710
total energy-change (2. order) :-0.2886675E+00 (-0.2329948E-02)
number of electron 674.0000009 magnetization 2.3257563
augmentation part 200.1285222 magnetization 2.1016128
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.039604 electrons x Angstroem
Tr[quadrupol] -14384.174688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000046 eV
added-field ion interaction -0.338201 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14022E+00 rms(broyden)= 0.14022E+00
rms(prec ) = 0.15916E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5440
23.0786 2.8155 2.8155 1.8160 1.8160 1.2476 0.8775 0.8775 0.7312 0.7312
0.7636 0.7636 0.6379 0.5225 0.5225 0.3902 0.2846 0.2846 0.1295 0.3370
0.3011 0.2664 0.2482 0.2357 0.2077 0.2026 0.1615 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.31406752
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403613.45630714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27052031
PAW double counting = 61350.73289698 -59729.65068035
entropy T*S EENTRO = -0.00194718
eigenvalues EBANDS = -2452.48052782
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.73523775 eV
energy without entropy = -414.73329057 energy(sigma->0) = -414.73458869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10394
total energy-change (2. order) :-0.1339454E+00 (-0.8175846E-03)
number of electron 674.0000009 magnetization 1.9098805
augmentation part 200.1420011 magnetization 1.6882747
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.027545 electrons x Angstroem
Tr[quadrupol] -14383.672752
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction 0.011328 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11964E+00 rms(broyden)= 0.11963E+00
rms(prec ) = 0.13025E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5234
23.4349 2.8273 2.8273 1.8579 1.8579 1.2345 0.9650 0.9650 0.7331 0.7331
0.7761 0.7761 0.6145 0.5368 0.5368 0.3957 0.2846 0.2846 0.3598 0.1295
0.3019 0.3019 0.2486 0.2382 0.2077 0.2026 0.2185 0.1615 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66362052
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403598.42181636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08445203
PAW double counting = 61355.50312107 -59734.43048879
entropy T*S EENTRO = -0.00197212
eigenvalues EBANDS = -2467.80283948
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.86918320 eV
energy without entropy = -414.86721108 energy(sigma->0) = -414.86852582
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10424
total energy-change (2. order) :-0.8737693E-01 (-0.4062552E-03)
number of electron 674.0000009 magnetization 1.5261140
augmentation part 200.1538079 magnetization 1.3737381
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.009173 electrons x Angstroem
Tr[quadrupol] -14383.309572
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.324658 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10944E+00 rms(broyden)= 0.10944E+00
rms(prec ) = 0.12490E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5138
23.7243 2.8404 2.8404 1.8529 1.8529 1.4700 1.0481 1.0481 0.8002 0.8002
0.7285 0.7285 0.5722 0.5722 0.6011 0.4517 0.4517 0.2846 0.2846 0.3536
0.1295 0.3094 0.2707 0.2498 0.2350 0.2077 0.2026 0.1615 0.1667 0.1761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.97697055
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403586.72137885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95336121
PAW double counting = 61352.45357304 -59731.33791937
entropy T*S EENTRO = -0.00231467
eigenvalues EBANDS = -2479.81559198
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.95656013 eV
energy without entropy = -414.95424546 energy(sigma->0) = -414.95578857
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10663
total energy-change (2. order) :-0.4619614E-01 (-0.3278650E-03)
number of electron 674.0000009 magnetization 1.4018737
augmentation part 200.1590986 magnetization 1.3061637
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.038466 electrons x Angstroem
Tr[quadrupol] -14382.920967
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000043 eV
added-field ion interaction 1.935227 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90822E-01 rms(broyden)= 0.90821E-01
rms(prec ) = 0.10420E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5031
23.8402 2.8816 2.8816 1.8829 1.8571 1.8571 1.0511 1.0511 0.8230 0.8230
0.7259 0.7259 0.6096 0.6096 0.6264 0.5064 0.5064 0.3723 0.2846 0.2846
0.1295 0.3113 0.3002 0.2640 0.2491 0.2352 0.2077 0.2026 0.1615 0.1681
0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.58749843
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403574.46139204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88008811
PAW double counting = 61346.69927304 -59725.45747185
entropy T*S EENTRO = -0.00236250
eigenvalues EBANDS = -2493.78512940
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.00275627 eV
energy without entropy = -415.00039376 energy(sigma->0) = -415.00196877
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11014
total energy-change (2. order) :-0.9413744E-01 (-0.3715211E-03)
number of electron 674.0000009 magnetization 0.9515507
augmentation part 200.1528185 magnetization 0.8511700
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.052376 electrons x Angstroem
Tr[quadrupol] -14382.419419
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000080 eV
added-field ion interaction 2.947560 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60734E-01 rms(broyden)= 0.60732E-01
rms(prec ) = 0.63290E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5161
24.1548 2.9637 2.9637 2.1116 2.1116 1.8761 1.2190 1.2190 0.8155 0.8155
0.7271 0.7271 0.6694 0.6335 0.6335 0.5904 0.5904 0.4133 0.2846 0.2846
0.1295 0.3476 0.3105 0.2820 0.2077 0.2026 0.2533 0.2479 0.2347 0.1615
0.1679 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.59979471
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403561.66555055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79363420
PAW double counting = 61341.91167366 -59720.44291234
entropy T*S EENTRO = -0.00182353
eigenvalues EBANDS = -2507.82844981
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.09689371 eV
energy without entropy = -415.09507018 energy(sigma->0) = -415.09628587
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11548
total energy-change (2. order) :-0.1714528E+00 (-0.4406600E-03)
number of electron 674.0000009 magnetization 0.4175630
augmentation part 200.1527524 magnetization 0.3754363
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.064058 electrons x Angstroem
Tr[quadrupol] -14381.811556
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000120 eV
added-field ion interaction 3.605021 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50492E-01 rms(broyden)= 0.50490E-01
rms(prec ) = 0.55579E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5212
24.4089 3.1274 3.1274 2.3921 2.3921 1.6033 1.6033 1.1753 0.8175 0.8175
0.7273 0.7273 0.6980 0.6980 0.5904 0.5904 0.6237 0.4494 0.2846 0.2846
0.1295 0.3616 0.3459 0.3084 0.2791 0.2077 0.2026 0.2508 0.2348 0.2450
0.1615 0.1678 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.25721581
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403544.67143702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60129745
PAW double counting = 61342.53808018 -59720.92197348
entropy T*S EENTRO = -0.00123436
eigenvalues EBANDS = -2525.60703499
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.26834647 eV
energy without entropy = -415.26711211 energy(sigma->0) = -415.26793502
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11333
total energy-change (2. order) :-0.4748602E-01 (-0.3955224E-03)
number of electron 674.0000009 magnetization 0.3020432
augmentation part 200.1622449 magnetization 0.3443244
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.075869 electrons x Angstroem
Tr[quadrupol] -14381.398410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000168 eV
added-field ion interaction 4.043337 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46655E-01 rms(broyden)= 0.46654E-01
rms(prec ) = 0.48805E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5183
24.4644 3.6803 2.9575 2.4807 2.4807 1.7472 1.7472 1.0691 0.7273 0.7273
0.7956 0.7956 0.8365 0.8365 0.5740 0.5740 0.5881 0.5881 0.4025 0.2846
0.2846 0.3640 0.1295 0.3073 0.2915 0.2675 0.2493 0.2077 0.2026 0.2349
0.2318 0.1615 0.1679 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.69548349
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403531.36678722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.50241270
PAW double counting = 61347.65465309 -59726.06435696
entropy T*S EENTRO = -0.00107572
eigenvalues EBANDS = -2539.27290181
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.31583249 eV
energy without entropy = -415.31475677 energy(sigma->0) = -415.31547391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11105
total energy-change (2. order) :-0.3961043E-01 (-0.2646666E-03)
number of electron 674.0000009 magnetization 0.4152980
augmentation part 200.1637222 magnetization 0.4591517
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.082020 electrons x Angstroem
Tr[quadrupol] -14381.148940
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000197 eV
added-field ion interaction 4.126438 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56203E-01 rms(broyden)= 0.56202E-01
rms(prec ) = 0.63720E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5110
24.4087 4.4363 2.7577 2.4335 2.4335 1.9187 1.9187 1.0308 1.0308 0.7274
0.7274 0.7972 0.7972 0.8708 0.5807 0.5807 0.6148 0.6148 0.4049 0.2846
0.2846 0.3740 0.1295 0.3302 0.3076 0.2764 0.2506 0.2450 0.2349 0.2077
0.2026 0.1615 0.1655 0.1679 0.1786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.77855544
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403524.24221750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45409468
PAW double counting = 61348.57253494 -59726.95536606
entropy T*S EENTRO = -0.00092599
eigenvalues EBANDS = -2546.49885836
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.35544292 eV
energy without entropy = -415.35451693 energy(sigma->0) = -415.35513426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11988
total energy-change (2. order) :-0.6212204E-01 (-0.5416075E-03)
number of electron 674.0000009 magnetization 0.3964275
augmentation part 200.1603957 magnetization 0.3835737
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.083845 electrons x Angstroem
Tr[quadrupol] -14380.761121
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000206 eV
added-field ion interaction 3.717921 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30311E-01 rms(broyden)= 0.30310E-01
rms(prec ) = 0.33864E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5203
24.4048 5.5532 2.5477 2.5477 2.1538 2.0222 2.0222 1.0717 1.0255 1.0255
0.8033 0.8033 0.7274 0.7274 0.7334 0.6618 0.5797 0.5797 0.5452 0.4248
0.2846 0.2846 0.3709 0.1295 0.3172 0.3065 0.2751 0.2502 0.2423 0.2347
0.2077 0.2026 0.1615 0.1654 0.1678 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.37003013
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403514.68310200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.40206075
PAW double counting = 61349.42832246 -59727.74132385
entropy T*S EENTRO = -0.00128302
eigenvalues EBANDS = -2555.72900938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.41756496 eV
energy without entropy = -415.41628194 energy(sigma->0) = -415.41713729
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12020
total energy-change (2. order) :-0.8042721E-01 (-0.4759073E-03)
number of electron 674.0000009 magnetization 0.1444909
augmentation part 200.1551545 magnetization 0.1141590
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.073029 electrons x Angstroem
Tr[quadrupol] -14380.508722
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000156 eV
added-field ion interaction 3.020417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30854E-01 rms(broyden)= 0.30853E-01
rms(prec ) = 0.36967E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5371
24.5156 6.7140 2.7335 2.7335 2.0399 1.9195 1.9195 1.2881 1.1101 1.1101
0.7992 0.7992 0.7275 0.7275 0.7789 0.6536 0.5820 0.5820 0.5748 0.4017
0.4017 0.2846 0.2846 0.3699 0.1295 0.3128 0.3032 0.2736 0.2077 0.2026
0.2503 0.2348 0.2423 0.1615 0.1654 0.1677 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.67257586
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403509.03050966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33382392
PAW double counting = 61345.86041308 -59724.10833833
entropy T*S EENTRO = -0.00125815
eigenvalues EBANDS = -2560.76143884
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.49799218 eV
energy without entropy = -415.49673402 energy(sigma->0) = -415.49757279
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11880
total energy-change (2. order) :-0.6157150E-01 (-0.5048675E-03)
number of electron 674.0000009 magnetization 0.0239467
augmentation part 200.1549094 magnetization 0.0287166
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.059781 electrons x Angstroem
Tr[quadrupol] -14380.343832
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000105 eV
added-field ion interaction 2.294138 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30550E-01 rms(broyden)= 0.30550E-01
rms(prec ) = 0.39954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5573
24.5803 7.8459 2.8766 2.8766 2.2143 1.9266 1.9266 1.2462 1.2462 0.9311
0.9311 0.7981 0.7981 0.7276 0.7276 0.7060 0.5855 0.5855 0.5640 0.5640
0.4411 0.3789 0.2846 0.2846 0.1295 0.3262 0.3077 0.2942 0.2732 0.2501
0.2421 0.2348 0.2077 0.2026 0.1615 0.1654 0.1677 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.94634797
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403504.62345837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26265699
PAW double counting = 61342.36292121 -59720.60657294
entropy T*S EENTRO = -0.00123173
eigenvalues EBANDS = -2564.43696674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.55956367 eV
energy without entropy = -415.55833194 energy(sigma->0) = -415.55915310
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12116
total energy-change (2. order) :-0.6559319E-01 (-0.4836375E-03)
number of electron 674.0000009 magnetization 0.0164699
augmentation part 200.1543978 magnetization 0.0364715
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.047187 electrons x Angstroem
Tr[quadrupol] -14380.318516
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000065 eV
added-field ion interaction 1.670039 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17969E-01 rms(broyden)= 0.17968E-01
rms(prec ) = 0.21421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5706
24.6258 8.6657 3.0399 3.0399 2.2006 1.9965 1.9965 1.3818 1.3818 0.9331
0.9331 0.7968 0.7968 0.7275 0.7275 0.7363 0.5818 0.5818 0.5998 0.5998
0.4361 0.4361 0.3678 0.2846 0.2846 0.1295 0.3155 0.3092 0.2789 0.2691
0.2077 0.2026 0.2502 0.2347 0.2419 0.1615 0.1654 0.1677 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.32228833
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403503.78360927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.19105433
PAW double counting = 61342.06984945 -59720.34964201
entropy T*S EENTRO = -0.00127669
eigenvalues EBANDS = -2564.61056094
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.62515687 eV
energy without entropy = -415.62388017 energy(sigma->0) = -415.62473130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11979
total energy-change (2. order) :-0.6567109E-01 (-0.3574090E-03)
number of electron 674.0000009 magnetization -0.0049125
augmentation part 200.1531619 magnetization 0.0097202
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.033003 electrons x Angstroem
Tr[quadrupol] -14380.334839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction 1.069563 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11070E-01 rms(broyden)= 0.11069E-01
rms(prec ) = 0.12206E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5894
24.7256 9.6082 3.2251 3.2251 2.0714 2.0714 1.7025 1.7025 1.6821 0.9886
0.9886 0.7960 0.7960 0.7275 0.7275 0.7153 0.6594 0.6594 0.5836 0.5836
0.4793 0.4793 0.3814 0.2846 0.2846 0.1295 0.3464 0.3145 0.3031 0.2754
0.2077 0.2026 0.2573 0.2502 0.2347 0.2420 0.1615 0.1654 0.1677 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.72184551
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403504.47080947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12880809
PAW double counting = 61341.56587133 -59719.86742574
entropy T*S EENTRO = -0.00131206
eigenvalues EBANDS = -2563.30454556
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.69082796 eV
energy without entropy = -415.68951590 energy(sigma->0) = -415.69039060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11504
total energy-change (2. order) :-0.5649705E-01 (-0.1725201E-03)
number of electron 674.0000009 magnetization -0.0372101
augmentation part 200.1525653 magnetization -0.0235262
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.021053 electrons x Angstroem
Tr[quadrupol] -14380.350076
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction 0.682298 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85798E-02 rms(broyden)= 0.85792E-02
rms(prec ) = 0.93885E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5948
24.7905 10.3515 3.3013 3.3013 2.0877 2.0877 1.9275 1.9275 1.4967 1.0014
1.0014 0.7275 0.7275 0.7957 0.7957 0.7097 0.7097 0.6718 0.5818 0.5818
0.5260 0.5260 0.4247 0.2846 0.2846 0.1295 0.3679 0.3287 0.3079 0.3022
0.2077 0.2026 0.2741 0.2347 0.2417 0.2527 0.2499 0.1615 0.1654 0.1677
0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.33460015
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403505.15430381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.07764427
PAW double counting = 61339.71545321 -59718.01273527
entropy T*S EENTRO = -0.00130799
eigenvalues EBANDS = -2562.24341551
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.74732501 eV
energy without entropy = -415.74601702 energy(sigma->0) = -415.74688901
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10805
total energy-change (2. order) :-0.4231798E-01 (-0.6362841E-04)
number of electron 674.0000009 magnetization -0.0364259
augmentation part 200.1528607 magnetization -0.0199223
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.013802 electrons x Angstroem
Tr[quadrupol] -14380.352678
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.406110 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60443E-02 rms(broyden)= 0.60439E-02
rms(prec ) = 0.65805E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6055
24.8053 11.1183 3.2772 3.2772 2.3675 2.3675 1.9504 1.9504 1.4048 0.9941
0.9941 0.8898 0.8898 0.7275 0.7275 0.7943 0.7943 0.6369 0.6369 0.5834
0.5834 0.5516 0.4317 0.2846 0.2846 0.3867 0.1295 0.3588 0.3180 0.3050
0.2880 0.2736 0.2077 0.2026 0.2347 0.2502 0.2419 0.2465 0.1615 0.1654
0.1677 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.05841956
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403505.38750878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03763081
PAW double counting = 61338.77600215 -59717.07056504
entropy T*S EENTRO = -0.00128254
eigenvalues EBANDS = -2561.73907908
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78964299 eV
energy without entropy = -415.78836045 energy(sigma->0) = -415.78921548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10339
total energy-change (2. order) :-0.3555657E-01 (-0.3761209E-04)
number of electron 674.0000009 magnetization -0.0185970
augmentation part 200.1526960 magnetization -0.0059272
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.008863 electrons x Angstroem
Tr[quadrupol] -14380.363816
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.498800 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45773E-02 rms(broyden)= 0.45771E-02
rms(prec ) = 0.47872E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6064
24.7947 11.5130 3.2967 3.2967 2.6701 2.6701 1.9209 1.9209 1.2354 1.2354
0.9716 0.9716 0.9728 0.7951 0.7951 0.7275 0.7275 0.6547 0.6547 0.5837
0.5837 0.5479 0.4477 0.4477 0.2846 0.2846 0.1295 0.3690 0.3518 0.3140
0.3071 0.2077 0.2026 0.2807 0.2721 0.2502 0.2347 0.2416 0.2451 0.1615
0.1654 0.1677 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.15111280
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403505.79576677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.00701983
PAW double counting = 61338.19968820 -59716.48417090
entropy T*S EENTRO = -0.00126191
eigenvalues EBANDS = -2561.43856075
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82519956 eV
energy without entropy = -415.82393765 energy(sigma->0) = -415.82477892
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9438
total energy-change (2. order) :-0.1174617E-01 (-0.1281528E-04)
number of electron 674.0000009 magnetization -0.0089990
augmentation part 200.1524290 magnetization -0.0020285
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.006139 electrons x Angstroem
Tr[quadrupol] -14380.361937
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.217276 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27413E-02 rms(broyden)= 0.27410E-02
rms(prec ) = 0.28587E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6073
24.7792 11.7070 3.7614 3.1634 2.8211 2.8211 1.9502 1.9502 1.3380 1.3380
1.0099 1.0099 0.8973 0.7965 0.7965 0.7275 0.7275 0.7057 0.7057 0.5824
0.5824 0.5678 0.4932 0.4932 0.1295 0.2846 0.2846 0.3905 0.3677 0.3316
0.3095 0.3051 0.2077 0.2026 0.2769 0.2717 0.2502 0.2347 0.2416 0.2450
0.1615 0.1654 0.1677 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.86958932
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403506.12242397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.99957096
PAW double counting = 61337.69158022 -59715.96284054
entropy T*S EENTRO = -0.00122571
eigenvalues EBANDS = -2560.84793595
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.83694573 eV
energy without entropy = -415.83572002 energy(sigma->0) = -415.83653716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8554
total energy-change (2. order) :-0.3638703E-02 (-0.5531836E-05)
number of electron 674.0000009 magnetization -0.0071010
augmentation part 200.1524809 magnetization -0.0028110
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.003097 electrons x Angstroem
Tr[quadrupol] -14380.369368
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.165074 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24614E-02 rms(broyden)= 0.24611E-02
rms(prec ) = 0.29439E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6416
24.8719 11.7835 4.2120 2.3641 2.3641 1.9758 1.9758 1.6347 1.2914 1.2914
0.7832 0.7832 0.7909 0.7909 0.7061 0.7061 0.5785 0.5785 0.5999 0.5011
0.1102 0.4188 0.3725 0.3725 0.1616 0.1657 0.1699 0.1677 0.2026 0.2068
0.3215 0.3094 0.3016 0.2829 0.2758 0.2689 0.2350 0.2505 0.2416 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.81738826
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403506.47869116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.99811620
PAW double counting = 61337.56749955 -59715.83378858
entropy T*S EENTRO = -0.00121609
eigenvalues EBANDS = -2560.44663256
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84058443 eV
energy without entropy = -415.83936834 energy(sigma->0) = -415.84017907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7464
total energy-change (2. order) :-0.8010305E-03 (-0.2134523E-05)
number of electron 674.0000009 magnetization 0.0004742
augmentation part 200.1524855 magnetization 0.0041473
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.001739 electrons x Angstroem
Tr[quadrupol] -14380.374989
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.108214 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16279E-02 rms(broyden)= 0.16275E-02
rms(prec ) = 0.18105E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6273
24.8363 11.8818 4.4118 2.3519 2.3519 1.9781 1.9781 1.7270 1.2835 1.2835
1.1486 0.7949 0.7949 0.7421 0.7421 0.6573 0.6573 0.5682 0.5682 0.5717
0.1081 0.4083 0.3960 0.3733 0.1616 0.1657 0.1700 0.1677 0.3358 0.3159
0.3073 0.2026 0.2072 0.2811 0.2811 0.2733 0.2627 0.2351 0.2505 0.2419
0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.76052897
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403506.71097147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.99737521
PAW double counting = 61337.90258082 -59716.17163194
entropy T*S EENTRO = -0.00121052
eigenvalues EBANDS = -2560.15479646
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84138546 eV
energy without entropy = -415.84017494 energy(sigma->0) = -415.84098196
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6878
total energy-change (2. order) :-0.3626899E-03 (-0.1189108E-05)
number of electron 674.0000009 magnetization 0.0019280
augmentation part 200.1523165 magnetization 0.0038198
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.001353 electrons x Angstroem
Tr[quadrupol] -14380.374903
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.084211 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96964E-03 rms(broyden)= 0.96903E-03
rms(prec ) = 0.10881E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6099
24.8355 11.9014 4.4692 1.9801 1.9801 2.3939 2.1556 1.9786 1.3022 1.3022
1.2682 0.7918 0.7918 0.7860 0.7860 0.6748 0.6748 0.5612 0.5612 0.5797
0.4751 0.4414 0.1059 0.3753 0.3753 0.1616 0.1657 0.1700 0.1677 0.3102
0.3035 0.3298 0.2026 0.2075 0.2840 0.2756 0.2710 0.2351 0.2512 0.2499
0.2419 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.73652556
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403506.83631965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.99731120
PAW double counting = 61338.17254794 -59716.44271864
entropy T*S EENTRO = -0.00122181
eigenvalues EBANDS = -2560.00461269
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84174815 eV
energy without entropy = -415.84052634 energy(sigma->0) = -415.84134088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5446
total energy-change (2. order) :-0.1307127E-03 (-0.3858228E-06)
number of electron 674.0000009 magnetization -0.0031715
augmentation part 200.1522913 magnetization -0.0016570
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.001144 electrons x Angstroem
Tr[quadrupol] -14380.373257
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.071187 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66446E-03 rms(broyden)= 0.66364E-03
rms(prec ) = 0.76309E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6036
24.8518 11.9225 4.5454 2.5436 2.1853 2.1853 1.9755 1.9755 1.3641 1.3641
1.2627 0.7837 0.7837 0.8441 0.8441 0.7273 0.7273 0.5629 0.5629 0.6319
0.5746 0.4372 0.1074 0.3848 0.3664 0.3793 0.3268 0.1616 0.1700 0.1657
0.1676 0.2026 0.2061 0.3102 0.3036 0.2846 0.2762 0.2705 0.2350 0.2510
0.2469 0.2411 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.72350193
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403506.89857370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.99727197
PAW double counting = 61338.26297427 -59716.53379047
entropy T*S EENTRO = -0.00122435
eigenvalues EBANDS = -2559.92877845
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84187887 eV
energy without entropy = -415.84065452 energy(sigma->0) = -415.84147075
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5128
total energy-change (2. order) :-0.2490662E-03 (-0.3823080E-06)
number of electron 674.0000009 magnetization -0.0037445
augmentation part 200.1524123 magnetization -0.0013754
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.000943 electrons x Angstroem
Tr[quadrupol] -14380.367823
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.058666 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56228E-03 rms(broyden)= 0.56132E-03
rms(prec ) = 0.59568E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5961
24.8520 11.9714 4.6293 2.6394 2.2645 2.2645 1.9788 1.9788 1.4166 1.3698
1.3698 1.0628 0.7846 0.7846 0.7686 0.7686 0.6982 0.6982 0.5530 0.5530
0.5942 0.5164 0.4323 0.1070 0.3799 0.3799 0.3521 0.3262 0.1616 0.1700
0.1657 0.1676 0.2026 0.2056 0.3098 0.3026 0.2841 0.2762 0.2705 0.2350
0.2510 0.2471 0.2410 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.71098017
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403506.89313155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.99690206
PAW double counting = 61338.24843365 -59716.51916254
entropy T*S EENTRO = -0.00122186
eigenvalues EBANDS = -2559.92166781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84212793 eV
energy without entropy = -415.84090607 energy(sigma->0) = -415.84172065
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4390
total energy-change (2. order) :-0.1884205E-03 (-0.2228461E-06)
number of electron 674.0000009 magnetization -0.0012766
augmentation part 200.1524252 magnetization 0.0009321
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.000996 electrons x Angstroem
Tr[quadrupol] -14380.363240
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.058999 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51002E-03 rms(broyden)= 0.50897E-03
rms(prec ) = 0.54277E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5129
20.7733 11.7483 4.2500 2.2350 2.2350 1.7621 1.4060 1.4060 1.4185 1.1097
1.1097 0.7073 0.7073 0.7475 0.7475 0.6923 0.6923 0.6238 0.5704 0.0750
0.4612 0.3834 0.3834 0.3645 0.1615 0.1699 0.1656 0.1677 0.2025 0.3404
0.3172 0.3117 0.3033 0.2775 0.2720 0.2567 0.2324 0.2373 0.2473 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.71131361
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403506.89425010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.99688001
PAW double counting = 61338.30494907 -59716.57560352
entropy T*S EENTRO = -0.00121959
eigenvalues EBANDS = -2559.92112577
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84231635 eV
energy without entropy = -415.84109676 energy(sigma->0) = -415.84190982
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3898
total energy-change (2. order) :-0.9107880E-04 (-0.1203538E-06)
number of electron 674.0000009 magnetization -0.0008230
augmentation part 200.1523592 magnetization 0.0006882
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.000895 electrons x Angstroem
Tr[quadrupol] -14380.360647
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.053064 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33622E-03 rms(broyden)= 0.33462E-03
rms(prec ) = 0.35422E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5157
20.9689 11.7461 4.2933 2.6421 2.3423 1.8582 1.4207 1.4207 1.4519 1.1250
1.1250 0.8500 0.6926 0.6926 0.7196 0.7196 0.6962 0.6962 0.6298 0.5518
0.0747 0.4072 0.3810 0.3810 0.3635 0.1615 0.1699 0.1655 0.1677 0.3372
0.2024 0.3136 0.3115 0.3008 0.2774 0.2719 0.2563 0.2325 0.2373 0.2474
0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.70537879
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403506.95496091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.99708247
PAW double counting = 61338.40177241 -59716.67333470
entropy T*S EENTRO = -0.00122358
eigenvalues EBANDS = -2559.85386185
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84240743 eV
energy without entropy = -415.84118385 energy(sigma->0) = -415.84199957
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4201
total energy-change (2. order) :-0.1553384E-03 (-0.1346590E-06)
number of electron 674.0000009 magnetization -0.0012197
augmentation part 200.1523331 magnetization -0.0000048
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.000850 electrons x Angstroem
Tr[quadrupol] -14380.356069
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.050363 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26503E-03 rms(broyden)= 0.26301E-03
rms(prec ) = 0.28848E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5104
20.9776 11.7461 4.3038 3.0189 2.1101 2.1101 1.4146 1.4146 1.4826 1.1568
1.1568 0.9951 0.8279 0.8279 0.6630 0.6630 0.6899 0.6899 0.5825 0.5675
0.5675 0.0747 0.3868 0.3868 0.3639 0.3639 0.1615 0.1699 0.1656 0.1677
0.2024 0.3366 0.3141 0.3118 0.3004 0.2775 0.2719 0.2565 0.2324 0.2373
0.2474 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.70267723
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403506.97807151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.99711665
PAW double counting = 61338.42732807 -59716.69908483
entropy T*S EENTRO = -0.00122345
eigenvalues EBANDS = -2559.82804488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84256277 eV
energy without entropy = -415.84133932 energy(sigma->0) = -415.84215495
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3449
total energy-change (2. order) :-0.1338638E-03 (-0.6743676E-07)
number of electron 674.0000009 magnetization -0.0014800
augmentation part 200.1523143 magnetization -0.0003621
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.000862 electrons x Angstroem
Tr[quadrupol] -14380.352249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.048507 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22329E-03 rms(broyden)= 0.22088E-03
rms(prec ) = 0.23136E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5176
21.0269 11.7489 4.3618 3.6572 2.1834 2.1834 1.5738 1.4344 1.4344 1.2590
1.2590 1.0827 0.8894 0.6748 0.6748 0.7892 0.6893 0.6893 0.6138 0.6138
0.5653 0.0733 0.4091 0.3841 0.3841 0.3564 0.3564 0.1615 0.1698 0.1677
0.1656 0.2024 0.3348 0.3112 0.3125 0.2987 0.2775 0.2718 0.2560 0.2324
0.2369 0.2473 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.70082131
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403506.99341812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.99705158
PAW double counting = 61338.41378133 -59716.68566707
entropy T*S EENTRO = -0.00122363
eigenvalues EBANDS = -2559.81078198
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84269663 eV
energy without entropy = -415.84147300 energy(sigma->0) = -415.84228876
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3657
total energy-change (2. order) :-0.1342066E-03 (-0.7494256E-07)
number of electron 674.0000009 magnetization -0.0012144
augmentation part 200.1523008 magnetization -0.0002452
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.000764 electrons x Angstroem
Tr[quadrupol] -14380.348320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.042971 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19461E-03 rms(broyden)= 0.19185E-03
rms(prec ) = 0.20230E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5206
21.0514 11.7505 4.6952 3.9751 2.2709 2.2709 1.6985 1.4204 1.4204 1.3678
1.1466 1.1466 0.9217 0.7061 0.7061 0.7181 0.7181 0.6832 0.6832 0.5891
0.5891 0.5610 0.0742 0.4119 0.3798 0.3798 0.3635 0.1615 0.1698 0.1677
0.1656 0.2024 0.3389 0.3219 0.3114 0.3098 0.2966 0.2774 0.2720 0.2552
0.2322 0.2369 0.2475 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.69528539
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403507.01105908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.99701383
PAW double counting = 61338.37460038 -59716.64644117
entropy T*S EENTRO = -0.00122330
eigenvalues EBANDS = -2559.78774683
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84283084 eV
energy without entropy = -415.84160754 energy(sigma->0) = -415.84242308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3083
total energy-change (2. order) :-0.7943750E-04 (-0.3631191E-07)
number of electron 674.0000009 magnetization -0.0007292
augmentation part 200.1522979 magnetization 0.0000142
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.001189 electrons x Angstroem
Tr[quadrupol] -14380.344146
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.027900 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43952E-03 rms(broyden)= 0.43829E-03
rms(prec ) = 0.60873E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4833
16.8888 11.7261 4.8048 3.6110 2.3242 1.9912 1.7706 1.3025 1.1033 1.1033
1.0959 0.7583 0.7583 0.7906 0.7906 0.8032 0.7131 0.0366 0.5700 0.5700
0.5210 0.4579 0.3771 0.3771 0.3779 0.1615 0.1655 0.1676 0.1692 0.3407
0.3172 0.3059 0.2971 0.2833 0.2718 0.2718 0.2323 0.2469 0.2381 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.68021510
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403507.02638034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.99703046
PAW double counting = 61338.34219910 -59716.61395362
entropy T*S EENTRO = -0.00122213
eigenvalues EBANDS = -2559.75753878
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84291028 eV
energy without entropy = -415.84168815 energy(sigma->0) = -415.84250290
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2815
total energy-change (2. order) :-0.3300524E-04 (-0.2674513E-07)
number of electron 674.0000009 magnetization -0.0003490
augmentation part 200.1522909 magnetization 0.0002054
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.001032 electrons x Angstroem
Tr[quadrupol] -14380.342687
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011891 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17378E-03 rms(broyden)= 0.17066E-03
rms(prec ) = 0.20499E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4933
16.9996 11.7140 5.6753 3.7755 2.3362 2.1249 1.7605 1.2928 1.1129 1.1129
1.1231 0.8493 0.8493 0.7267 0.7267 0.8135 0.7202 0.6190 0.6190 0.0382
0.5377 0.4791 0.4144 0.3772 0.3772 0.1615 0.1655 0.1691 0.1676 0.3516
0.3332 0.2313 0.2380 0.2417 0.2467 0.2717 0.2717 0.2817 0.2953 0.3056
0.3171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66420573
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403507.04217837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.99710328
PAW double counting = 61338.31262502 -59716.58431701
entropy T*S EENTRO = -0.00122224
eigenvalues EBANDS = -2559.72589964
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84294328 eV
energy without entropy = -415.84172104 energy(sigma->0) = -415.84253587
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4592424E-04 (-0.4025753E-07)
number of electron 674.0000009 magnetization -0.0002543
augmentation part 200.1522768 magnetization 0.0001072
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.000734 electrons x Angstroem
Tr[quadrupol] -14380.341434
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006269 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26398E-03 rms(broyden)= 0.26193E-03
rms(prec ) = 0.36722E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4906
17.0960 11.7130 6.0842 3.7819 2.4869 2.1365 1.7466 1.1051 1.1051 1.2797
1.1412 1.1412 0.8780 0.8780 0.7124 0.7124 0.7510 0.0298 0.6482 0.6100
0.5531 0.4765 0.4432 0.1615 0.1655 0.1691 0.1677 0.3750 0.3750 0.3724
0.3351 0.2309 0.2367 0.2405 0.2468 0.3165 0.3058 0.2946 0.2819 0.2745
0.2745 0.2713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65858348
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403507.04890200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.99711230
PAW double counting = 61338.31578269 -59716.58755331
entropy T*S EENTRO = -0.00122414
eigenvalues EBANDS = -2559.71352817
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84298921 eV
energy without entropy = -415.84176507 energy(sigma->0) = -415.84258116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2703
total energy-change (2. order) :-0.2975608E-04 (-0.2162634E-07)
number of electron 674.0000009 magnetization 0.0001986
augmentation part 200.1522655 magnetization 0.0004624
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.000523 electrons x Angstroem
Tr[quadrupol] -14380.341059
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006029 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33004E-03 rms(broyden)= 0.32841E-03
rms(prec ) = 0.47644E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5159
17.2420 11.7284 7.3084 3.7825 2.6395 2.1361 1.9694 1.5594 1.3097 1.0803
1.0803 1.1323 0.8502 0.8502 0.7120 0.7120 0.7900 0.6598 0.0291 0.6086
0.5761 0.4940 0.4826 0.4095 0.3789 0.3750 0.3750 0.1925 0.1615 0.1692
0.1654 0.1676 0.3358 0.3180 0.3071 0.2982 0.2817 0.2720 0.2720 0.2356
0.2421 0.2455 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65834373
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403507.05551636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.99711391
PAW double counting = 61338.31975603 -59716.59160429
entropy T*S EENTRO = -0.00122474
eigenvalues EBANDS = -2559.70662719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84301896 eV
energy without entropy = -415.84179422 energy(sigma->0) = -415.84261072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2678
total energy-change (2. order) :-0.2319051E-04 (-0.1875720E-07)
number of electron 674.0000009 magnetization 0.0006018
augmentation part 200.1522567 magnetization 0.0007077
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.000381 electrons x Angstroem
Tr[quadrupol] -14380.340585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005521 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29199E-03 rms(broyden)= 0.29016E-03
rms(prec ) = 0.42344E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5271
17.4858 11.7378 7.9711 3.7957 2.9677 2.1549 1.9761 1.6132 1.3122 1.0779
1.0779 1.1558 0.8643 0.8643 0.7138 0.7138 0.7548 0.7548 0.0299 0.6062
0.6062 0.5923 0.4942 0.4942 0.3855 0.3855 0.3812 0.1864 0.1615 0.1654
0.1691 0.1676 0.3455 0.3292 0.3168 0.3055 0.2974 0.2795 0.2648 0.2712
0.2357 0.2404 0.2433 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65783522
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403507.06295920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.99715524
PAW double counting = 61338.32682548 -59716.59867352
entropy T*S EENTRO = -0.00122481
eigenvalues EBANDS = -2559.69874051
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84304215 eV
energy without entropy = -415.84181734 energy(sigma->0) = -415.84263388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2412
total energy-change (2. order) :-0.1662703E-04 (-0.9302065E-08)
number of electron 674.0000009 magnetization 0.0001767
augmentation part 200.1522458 magnetization 0.0001511
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.000306 electrons x Angstroem
Tr[quadrupol] -14380.340367
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005347 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20051E-03 rms(broyden)= 0.19783E-03
rms(prec ) = 0.28559E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2686
11.7782 9.0578 3.9203 2.9638 2.4348 2.0766 1.7109 1.5028 1.3165 1.1318
1.1318 0.8968 0.8571 0.8571 0.7665 0.0269 0.6598 0.6206 0.5672 0.5672
0.5086 0.4713 0.1808 0.1651 0.1676 0.1690 0.4132 0.3773 0.3773 0.3375
0.2319 0.3204 0.3076 0.3009 0.2839 0.2798 0.2720 0.2408 0.2463 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65766188
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403507.06737434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.99718348
PAW double counting = 61338.33236089 -59716.60422717
entropy T*S EENTRO = -0.00122458
eigenvalues EBANDS = -2559.69417888
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84305878 eV
energy without entropy = -415.84183420 energy(sigma->0) = -415.84265059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2551
total energy-change (2. order) :-0.1356273E-04 (-0.1581571E-07)
number of electron 674.0000009 magnetization 0.0001276
augmentation part 200.1522512 magnetization 0.0001633
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.000268 electrons x Angstroem
Tr[quadrupol] -14380.340054
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005480 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10987E-03 rms(broyden)= 0.10489E-03
rms(prec ) = 0.14854E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2791
11.7748 9.6373 3.9575 3.2204 2.5019 2.1138 1.7769 1.6767 1.3407 1.1323
1.1323 0.9405 0.8459 0.8459 0.7730 0.0279 0.6608 0.6211 0.6211 0.5335
0.5335 0.4772 0.4772 0.1652 0.1677 0.1692 0.1813 0.3763 0.3763 0.3394
0.2320 0.3232 0.3213 0.3074 0.3007 0.2408 0.2457 0.2472 0.2800 0.2727
0.2747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65779416
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403507.06533761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.99716442
PAW double counting = 61338.33408741 -59716.60602127
entropy T*S EENTRO = -0.00122430
eigenvalues EBANDS = -2559.69627510
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84307234 eV
energy without entropy = -415.84184805 energy(sigma->0) = -415.84266425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) :-0.1058952E-04 (-0.1092791E-07)
number of electron 674.0000009 magnetization 0.0000605
augmentation part 200.1522496 magnetization 0.0000859
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.000223 electrons x Angstroem
Tr[quadrupol] -14380.339866
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004572 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50872E-04 rms(broyden)= 0.38973E-04
rms(prec ) = 0.52429E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2806
11.7855 9.9857 4.0633 3.2546 2.5092 2.1543 1.8751 1.7107 1.3824 1.1462
1.1462 0.8974 0.8974 0.9229 0.7763 0.7219 0.6391 0.6391 0.0287 0.5571
0.5571 0.5034 0.4749 0.4040 0.3762 0.3762 0.1651 0.1677 0.1691 0.1822
0.3362 0.3200 0.3072 0.3018 0.2298 0.2799 0.2781 0.2732 0.2612 0.2422
0.2403 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65688648
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403507.06188006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.99715464
PAW double counting = 61338.33968633 -59716.61166519
entropy T*S EENTRO = -0.00122425
eigenvalues EBANDS = -2559.69878085
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84308293 eV
energy without entropy = -415.84185868 energy(sigma->0) = -415.84267485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2454
total energy-change (2. order) :-0.7655137E-05 (-0.1069997E-07)
number of electron 674.0000009 magnetization 0.0000605
augmentation part 200.1522496 magnetization 0.0000859
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.000211 electrons x Angstroem
Tr[quadrupol] -14380.339612
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004958 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65727230
Ewald energy TEWEN = 353619.58610663
-Hartree energ DENC = -403507.05469328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.99713381
PAW double counting = 61338.34137047 -59716.61335038
entropy T*S EENTRO = -0.00122430
eigenvalues EBANDS = -2559.70633915
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84309059 eV
energy without entropy = -415.84186629 energy(sigma->0) = -415.84268249
--------------------------------------------------------------------------------------------------------
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 -73.9159 2 -73.9076 3 -73.9088 4 -73.9187 5 -73.9162
6 -73.9184 7 -73.9129 8 -73.9194 9 -73.9258 10 -73.9061
11 -73.9176 12 -73.9047 13 -73.9218 14 -73.9155 15 -73.9202
16 -73.9099 17 -74.4293 18 -74.4436 19 -74.4260 20 -74.4302
21 -74.4280 22 -74.4406 23 -74.4233 24 -74.4453 25 -74.4320
26 -74.4299 27 -74.4332 28 -74.4291 29 -74.4416 30 -74.4373
31 -74.4371 32 -74.4403 33 -74.4548 34 -74.4300 35 -74.4561
36 -74.4354 37 -74.4289 38 -74.4205 39 -74.4322 40 -74.4322
41 -74.4348 42 -74.4295 43 -74.4363 44 -74.4277 45 -74.4166
46 -74.4321 47 -74.4579 48 -74.4222 49 -73.9250 50 -73.9033
51 -73.9477 52 -73.9160 53 -73.9820 54 -73.8857 55 -73.9252
56 -73.9172 57 -73.9157 58 -73.9132 59 -73.9165 60 -73.9190
61 -73.9264 62 -73.9863 63 -73.9004 64 -73.9217 65 -38.6514
66 -38.7103 67 -39.4417 68 -40.0363 69 -76.3830 70 -76.2890
71 -76.4049 72 -75.9351 73 -94.9010
E-fermi : -0.2646 XC(G=0): -5.1356 alpha+bet : -5.3838
Fermi energy: -0.2646212551
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1719 1.00000
2 -20.7572 1.00000
3 -20.5391 1.00000
4 -19.3899 1.00000
5 -11.3003 1.00000
6 -9.8665 1.00000
7 -9.0162 1.00000
8 -8.5199 1.00000
9 -8.4948 1.00000
10 -8.0303 1.00000
11 -8.0268 1.00000
12 -8.0247 1.00000
13 -8.0239 1.00000
14 -8.0215 1.00000
15 -8.0170 1.00000
16 -7.3980 1.00000
17 -7.3423 1.00000
18 -7.0977 1.00000
19 -7.0967 1.00000
20 -7.0923 1.00000
21 -6.9643 1.00000
22 -6.9559 1.00000
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24 -6.9516 1.00000
25 -6.9451 1.00000
26 -6.9359 1.00000
27 -6.9320 1.00000
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29 -6.9282 1.00000
30 -6.7738 1.00000
31 -6.5016 1.00000
32 -6.4924 1.00000
33 -6.4898 1.00000
34 -6.4770 1.00000
35 -6.3676 1.00000
36 -6.2115 1.00000
37 -6.1920 1.00000
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50 -6.1599 1.00000
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55 -6.0235 1.00000
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59 -6.0138 1.00000
60 -5.8633 1.00000
61 -5.8303 1.00000
62 -5.8254 1.00000
63 -5.8225 1.00000
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65 -5.8121 1.00000
66 -5.7067 1.00000
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68 -5.6990 1.00000
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70 -5.6944 1.00000
71 -5.6935 1.00000
72 -5.4129 1.00000
73 -5.3541 1.00000
74 -5.3528 1.00000
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78 -5.3222 1.00000
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80 -5.2543 1.00000
81 -5.2168 1.00000
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83 -5.1987 1.00000
84 -5.1878 1.00000
85 -5.1850 1.00000
86 -5.1837 1.00000
87 -5.1667 1.00000
88 -5.1519 1.00000
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91 -5.1444 1.00000
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93 -5.1129 1.00000
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96 -4.7432 1.00000
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107 -4.6725 1.00000
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111 -4.6446 1.00000
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114 -4.5448 1.00000
115 -4.5425 1.00000
116 -4.5414 1.00000
117 -4.5381 1.00000
118 -4.3600 1.00000
119 -4.2737 1.00000
120 -4.2598 1.00000
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122 -4.2523 1.00000
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127 -4.2195 1.00000
128 -4.1691 1.00000
129 -4.1668 1.00000
130 -4.1596 1.00000
131 -4.1241 1.00000
132 -4.1062 1.00000
133 -4.0974 1.00000
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135 -4.0867 1.00000
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138 -3.9779 1.00000
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199 -3.0990 1.00000
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206 -2.9957 1.00000
207 -2.9770 1.00000
208 -2.9615 1.00000
209 -2.9607 1.00000
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211 -2.9381 1.00000
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215 -2.8615 1.00000
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219 -2.5593 1.00000
220 -2.5519 1.00000
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223 -2.5433 1.00000
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226 -2.4884 1.00000
227 -2.4875 1.00000
228 -2.4858 1.00000
229 -2.4663 1.00000
230 -2.4373 1.00000
231 -2.4305 1.00000
232 -2.4249 1.00000
233 -2.3812 1.00000
234 -2.3694 1.00000
235 -2.3519 1.00000
236 -2.2952 1.00000
237 -2.2900 1.00000
238 -2.2837 1.00000
239 -2.2799 1.00000
240 -2.2790 1.00000
241 -2.2770 1.00000
242 -2.2728 1.00000
243 -2.1987 1.00000
244 -2.1927 1.00000
245 -2.1897 1.00000
246 -2.1821 1.00000
247 -2.1399 1.00000
248 -2.0735 1.00000
249 -1.9159 1.00000
250 -1.9051 1.00000
251 -1.8970 1.00000
252 -1.8933 1.00000
253 -1.8917 1.00000
254 -1.8872 1.00000
255 -1.8536 1.00000
256 -1.8347 1.00000
257 -1.8190 1.00000
258 -1.8151 1.00000
259 -1.8101 1.00000
260 -1.8074 1.00000
261 -1.8057 1.00000
262 -1.8021 1.00000
263 -1.7801 1.00000
264 -1.7785 1.00000
265 -1.7747 1.00000
266 -1.7716 1.00000
267 -1.7699 1.00000
268 -1.7642 1.00000
269 -1.6103 1.00000
270 -1.6040 1.00000
271 -1.5990 1.00000
272 -1.5933 1.00000
273 -1.5905 1.00000
274 -1.5894 1.00000
275 -1.5436 1.00000
276 -1.5333 1.00000
277 -1.5308 1.00000
278 -1.5241 1.00000
279 -1.5189 1.00000
280 -1.4912 1.00000
281 -1.4865 1.00000
282 -1.4780 1.00000
283 -1.4749 1.00000
284 -1.4704 1.00000
285 -1.4584 1.00000
286 -1.4498 1.00000
287 -1.4437 1.00000
288 -1.3451 1.00000
289 -1.3291 1.00000
290 -1.3240 1.00000
291 -1.3199 1.00000
292 -1.3158 1.00000
293 -1.3086 1.00000
294 -1.3042 1.00000
295 -1.2106 1.00000
296 -1.2074 1.00000
297 -1.2036 1.00000
298 -1.0320 1.00000
299 -1.0203 1.00000
300 -1.0010 1.00000
301 -0.8064 1.00000
302 -0.8013 1.00000
303 -0.7977 1.00000
304 -0.7971 1.00000
305 -0.7941 1.00000
306 -0.7929 1.00000
307 -0.7341 1.00000
308 -0.7295 1.00000
309 -0.6544 1.00000
310 -0.6093 1.00000
311 -0.6020 1.00000
312 -0.5971 1.00000
313 -0.5945 1.00000
314 -0.5811 1.00000
315 -0.5450 1.00000
316 -0.4837 1.00000
317 -0.4738 1.00000
318 -0.4498 1.00000
319 -0.3971 1.00058
320 -0.3952 1.00070
321 -0.3936 1.00081
322 -0.2910 0.88497
323 -0.2776 0.71222
324 -0.2345 0.07873
325 -0.2327 0.06378
326 -0.2290 0.03569
327 -0.2276 0.02659
328 -0.2239 0.00650
329 -0.2212 -0.00573
330 -0.2186 -0.01462
331 -0.2178 -0.01709
332 -0.2164 -0.02107
333 -0.2087 -0.03347
334 -0.2072 -0.03447
335 -0.2002 -0.03488
336 -0.1650 -0.00819
337 -0.1641 -0.00771
338 -0.1609 -0.00622
339 -0.0252 -0.00000
340 -0.0050 -0.00000
341 0.0055 -0.00000
342 0.0135 -0.00000
343 0.0143 -0.00000
344 0.0172 -0.00000
345 0.0196 -0.00000
346 0.0238 -0.00000
347 0.0333 -0.00000
348 0.0368 -0.00000
349 0.0398 -0.00000
350 0.0416 -0.00000
351 0.0448 -0.00000
352 0.0468 -0.00000
353 0.1217 -0.00000
354 0.3193 -0.00000
355 0.3223 -0.00000
356 0.3242 -0.00000
357 0.3481 -0.00000
358 0.3487 -0.00000
359 0.3504 -0.00000
360 0.4147 -0.00000
361 0.6757 -0.00000
362 0.6912 -0.00000
363 0.7118 -0.00000
364 1.7653 0.00000
365 1.8021 0.00000
366 1.8036 0.00000
367 1.8042 0.00000
368 1.8053 0.00000
369 1.8068 0.00000
370 1.8288 0.00000
371 2.0675 0.00000
372 2.1129 0.00000
373 2.1152 0.00000
374 2.1248 0.00000
375 2.1269 0.00000
376 2.1344 0.00000
377 2.1602 0.00000
378 2.1748 0.00000
379 2.2731 0.00000
380 2.3285 0.00000
381 2.3369 0.00000
382 2.3447 0.00000
383 2.3457 0.00000
384 2.3793 0.00000
385 2.4027 0.00000
386 2.4686 0.00000
387 2.4807 0.00000
388 2.4848 0.00000
389 2.8136 0.00000
390 2.8149 0.00000
391 2.8306 0.00000
392 3.3959 0.00000
393 3.4379 0.00000
394 3.4495 0.00000
395 3.4713 0.00000
396 3.4920 0.00000
397 3.5212 0.00000
398 4.2515 0.00000
399 4.3831 0.00000
400 4.3971 0.00000
401 4.4382 0.00000
402 4.4642 0.00000
403 4.5423 0.00000
404 4.7961 0.00000
405 5.0499 0.00000
406 5.1145 0.00000
407 5.2056 0.00000
408 5.2629 0.00000
409 5.3059 0.00000
410 5.3337 0.00000
411 5.3598 0.00000
412 5.3685 0.00000
413 5.5238 0.00000
414 5.5757 0.00000
415 5.7369 0.00000
416 5.7607 0.00000
417 5.7744 0.00000
418 5.8340 0.00000
419 5.8494 0.00000
420 5.9004 0.00000
421 5.9657 0.00000
422 6.0166 0.00000
423 6.1989 0.00000
424 6.2614 0.00000
425 6.3560 0.00000
426 6.3624 0.00000
427 6.3882 0.00000
428 6.4062 0.00000
429 6.5165 0.00000
430 6.5399 0.00000
431 6.7395 0.00000
432 6.7673 0.00000
433 6.8070 0.00000
434 6.8597 0.00000
435 6.8654 0.00000
436 6.9147 0.00000
437 7.0176 0.00000
438 7.0471 0.00000
439 7.1147 0.00000
440 7.1259 0.00000
441 7.1400 0.00000
442 7.2148 0.00000
443 7.2704 0.00000
444 7.2897 0.00000
445 7.3274 0.00000
446 7.3816 0.00000
447 7.3958 0.00000
448 7.4528 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.1718 1.00000
2 -20.7572 1.00000
3 -20.5390 1.00000
4 -19.3898 1.00000
5 -11.3002 1.00000
6 -9.6233 1.00000
7 -9.0234 1.00000
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10 -8.3306 1.00000
11 -8.3282 1.00000
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14 -7.4418 1.00000
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27 -6.7655 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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) -37.72287
E6 (eV) : -19.9465
E8 (eV) : -17.7764
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65231 1353.65231 1353.65231
Ewald 389122.17240388526.91692************ -377.83695 -185.62794 -2.59342
Hartree399352.18737398889.10476************ -267.20606 -172.45933 33.48974
E(xc) -2990.14470 -2990.48786 -3008.71179 -0.46782 -0.23651 -0.19908
Local ************************806600.15314 628.30834 358.36040 -37.00743
n-local 310.16088 305.84237 243.24956 1.57027 2.83234 0.50314
augment 3335.85734 3337.54735 3449.80507 0.19869 -1.11832 -0.40355
Kinetic 9858.44646 9866.98724 10147.06585 14.88359 -0.26840 6.67720
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67667 -39.57930 -26.56861 0.00408 -0.02392 -0.01129
-------------------------------------------------------------------------------------
Total -68.49021 -66.77787 -5.41197 -0.54586 1.45832 0.45531
in kB -35.48183 -34.59475 -2.80371 -0.28279 0.75549 0.23588
external pressure = -24.29 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.415E+01 -.198E+02 -.774E+03 -.415E+01 0.197E+02 0.774E+03 0.303E-02 0.101E+00 0.211E+00 -.843E-04 0.210E-04 0.174E-03
-.378E+01 0.620E+01 -.784E+03 0.379E+01 -.619E+01 0.783E+03 -.163E-01 -.618E-02 0.381E+00 0.100E-04 0.308E-03 0.237E-04
0.986E+01 0.579E+02 -.242E+04 -.987E+01 -.584E+02 0.242E+04 -.531E-02 0.555E+00 0.157E+01 0.321E-04 -.180E-04 -.137E-03
0.271E+02 0.603E+02 -.260E+04 -.271E+02 -.604E+02 0.260E+04 -.220E-01 0.157E+00 0.100E+01 -.536E-04 0.203E-03 -.216E-03
0.702E+02 0.555E+02 -.250E+04 -.706E+02 -.563E+02 0.250E+04 0.457E+00 0.847E+00 0.222E+01 -.149E-03 -.472E-04 -.245E-03
-.125E+02 0.663E+02 -.258E+04 0.125E+02 -.664E+02 0.258E+04 -.265E-01 0.463E-01 0.915E+00 0.474E-04 0.177E-03 -.202E-03
0.226E+02 -.831E+02 -.246E+04 -.223E+02 0.839E+02 0.246E+04 -.337E+00 -.830E+00 0.234E+01 -.658E-04 -.225E-03 -.110E-03
0.115E+02 -.248E+02 -.262E+04 -.115E+02 0.249E+02 0.262E+04 0.594E-01 -.808E-01 0.904E+00 -.706E-04 0.352E-04 -.179E-03
0.526E+02 -.268E+02 -.257E+04 -.530E+02 0.271E+02 0.257E+04 0.391E+00 -.236E+00 0.122E+01 -.124E-03 -.266E-03 -.301E-03
0.868E+01 0.836E+01 -.264E+04 -.870E+01 -.831E+01 0.264E+04 0.201E-01 -.475E-01 0.988E+00 -.723E-06 -.751E-04 -.283E-03
0.127E+02 0.173E+02 -.264E+04 -.128E+02 -.174E+02 0.264E+04 0.395E-01 0.108E+00 0.991E+00 -.327E-04 0.329E-03 -.303E-03
-.107E+01 0.124E+02 -.262E+04 0.966E+00 -.124E+02 0.262E+04 0.103E+00 0.118E-01 0.999E+00 -.126E-04 0.192E-04 -.417E-03
-.278E+02 0.183E+02 -.263E+04 0.278E+02 -.184E+02 0.263E+04 0.211E-01 0.298E-01 0.963E+00 0.397E-04 0.306E-03 -.308E-03
-.789E+02 0.229E+02 -.252E+04 0.790E+02 -.231E+02 0.252E+04 -.141E+00 0.154E+00 0.600E+00 0.127E-03 0.696E-04 -.301E-03
-.134E+02 -.235E+02 -.263E+04 0.134E+02 0.236E+02 0.263E+04 -.277E-01 -.313E-01 0.967E+00 0.626E-04 -.380E-04 -.265E-03
-.445E+02 -.812E+02 -.246E+04 0.449E+02 0.811E+02 0.246E+04 -.405E+00 -.748E-01 0.216E+00 0.165E-03 -.270E-03 -.139E-03
-.641E+01 -.533E+02 -.262E+04 0.647E+01 0.534E+02 0.262E+04 -.629E-01 -.123E+00 0.964E+00 0.100E-04 0.816E-04 -.167E-03
-.364E+02 -.282E+02 -.261E+04 0.365E+02 0.283E+02 0.261E+04 -.462E-01 -.334E-01 0.952E+00 0.259E-04 -.284E-03 -.393E-03
-.262E+02 0.298E+02 -.237E+03 0.258E+02 -.301E+02 0.237E+03 0.244E-01 -.321E+00 0.255E+01 -.112E-04 0.214E-05 -.393E-04
-.523E+02 -.340E+02 -.266E+03 0.538E+02 0.350E+02 0.264E+03 -.263E+01 -.130E+01 0.302E+01 -.373E-05 -.201E-04 -.493E-04
-.285E+02 0.313E+02 -.318E+03 0.348E+02 -.346E+02 0.321E+03 -.648E+01 0.342E+01 -.303E+01 -.377E-05 -.141E-04 -.463E-04
0.229E+02 -.905E+02 -.334E+03 -.234E+02 0.980E+02 0.337E+03 0.432E+00 -.761E+01 -.306E+01 0.850E-05 -.418E-04 -.588E-04
-.330E+02 -.139E+03 -.166E+04 0.102E+02 0.139E+03 0.166E+04 0.245E+02 -.300E+00 -.242E+01 -.335E-04 -.118E-03 -.257E-03
0.168E+03 -.591E+01 -.182E+04 -.197E+03 -.154E+02 0.179E+04 0.294E+02 0.214E+02 0.244E+02 0.577E-04 -.137E-03 -.337E-03
-.196E+03 0.276E+03 -.164E+04 0.216E+03 -.314E+03 0.164E+04 -.193E+02 0.377E+02 -.316E+01 -.140E-03 0.603E-04 -.219E-03
0.264E+03 0.317E+02 -.166E+04 -.312E+03 -.367E+02 0.167E+04 0.483E+02 0.486E+01 -.748E+01 -.118E-05 -.121E-03 -.154E-03
-.185E+03 -.150E+03 -.174E+04 0.187E+03 0.158E+03 0.175E+04 -.331E+01 -.788E+01 -.127E+02 -.128E-03 -.132E-03 -.191E-03
-----------------------------------------------------------------------------------------------
-.710E+02 -.503E+02 0.894E+00 0.142E-12 0.568E-13 -.141E-10 0.710E+02 0.503E+02 -.891E+00 -.256E-03 -.512E-03 -.267E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00198 6.36560 0.01887 0.001169 -0.002378 -0.008371
9.61871 8.76649 0.01640 0.001755 -0.001321 -0.004550
8.23229 6.36660 0.01763 0.001789 -0.000028 -0.007990
6.84453 8.76677 0.02571 0.001603 -0.001654 -0.003841
12.38733 3.96440 0.02009 0.001450 -0.000512 -0.005170
11.00375 1.56232 0.03053 0.001200 0.000516 -0.002907
9.61779 3.96422 0.02093 0.001440 -0.000476 -0.007675
2.68856 1.56529 0.02004 0.002763 0.001994 -0.008326
15.16046 8.76622 0.03134 0.002399 -0.001187 -0.002843
13.77235 6.36724 0.01633 0.002914 -0.001292 -0.003321
12.38750 8.76589 0.02358 0.002080 -0.000798 -0.002441
5.45926 6.36628 0.01534 0.002495 0.000187 -0.007330
8.23103 1.56264 0.02612 0.002257 -0.000461 -0.005846
6.84666 3.96372 0.01914 0.002469 -0.000349 -0.010317
5.45996 1.56293 0.02417 -0.000239 -0.001507 -0.009214
4.07337 3.96417 0.01431 0.000833 -0.001661 -0.010919
12.38784 7.16076 2.31642 0.001699 0.000112 -0.006910
11.00313 4.75744 2.31563 0.001641 0.000306 -0.010361
9.61810 7.16392 2.31244 0.002420 0.002755 -0.010097
13.77434 4.76006 2.30689 0.002172 0.000417 -0.007524
11.00329 9.56101 2.32263 0.000314 0.001840 -0.006486
4.07621 2.36122 2.31628 -0.002083 -0.002602 -0.010193
8.23389 9.56531 2.31369 -0.000956 0.009461 -0.016950
12.39245 2.35785 2.32131 -0.000891 -0.002650 -0.009897
8.23115 4.76046 2.31071 -0.002329 -0.002946 -0.009356
6.84361 7.16077 2.31350 -0.001421 -0.000710 -0.004855
5.45846 4.75939 2.30552 -0.006207 -0.000851 -0.017787
15.16053 7.15886 2.31673 0.001820 -0.000564 -0.003451
9.61879 2.35603 2.32114 -0.001829 0.002079 -0.005286
13.77364 9.56037 2.32599 0.000962 0.000210 -0.005349
6.84540 2.35888 2.31942 -0.000288 -0.001632 -0.013636
16.54712 9.55452 2.33425 0.000479 -0.000546 -0.005302
5.46011 3.15168 4.56816 -0.006541 -0.003244 -0.020890
4.06889 5.55289 4.55399 -0.002937 -0.000730 -0.006155
2.68285 3.15215 4.57142 -0.005082 -0.000800 -0.013717
12.38371 5.55071 4.56625 -0.001759 0.002027 -0.006704
6.84639 0.75618 4.58465 0.001727 -0.000063 -0.009237
11.00223 7.95666 4.57828 0.000817 -0.002807 -0.010410
4.07243 0.75778 4.57959 -0.001774 -0.002663 -0.012460
13.77344 7.96126 4.57616 -0.000545 0.000481 -0.004732
9.62032 5.55293 4.56373 0.002074 -0.004874 -0.012770
8.23864 3.15137 4.56885 0.003958 0.000262 -0.010147
6.84406 5.55483 4.55612 -0.011867 0.001093 -0.012892
11.00383 3.14728 4.57745 -0.010530 0.007526 0.003127
8.23084 7.96935 4.56082 0.000624 0.004235 -0.012783
1.29931 0.75417 4.58410 -0.001443 -0.001553 -0.011383
5.45891 7.94884 4.59131 -0.000787 -0.004164 -0.000383
9.61800 0.75221 4.58895 -0.001375 0.001044 -0.006692
6.84667 3.93563 6.83731 -0.008970 -0.006241 -0.019242
5.45618 1.54355 6.88152 0.000020 -0.004114 -0.013544
4.05324 3.93565 6.83606 -0.000894 -0.003145 -0.005623
8.23060 1.54801 6.88711 -0.000369 -0.003201 -0.015135
5.45284 6.34538 6.85272 -0.017245 -0.017689 0.033815
15.15309 8.75359 6.89003 -0.004238 0.001319 -0.010261
13.75219 6.35791 6.84057 -0.006560 -0.002784 -0.005831
12.38342 8.75536 6.88359 -0.001152 -0.002195 -0.009859
2.67949 1.54402 6.88117 -0.002123 -0.002664 -0.013383
12.37762 3.94912 6.87414 -0.002634 -0.001264 -0.012220
10.99800 1.54876 6.88813 -0.003139 0.005847 -0.014075
9.62056 3.94710 6.87405 -0.019515 0.018581 0.030510
9.61553 8.75554 6.87680 0.000549 0.009140 -0.017965
8.24371 6.37083 6.81909 0.008266 -0.142703 0.296199
6.84599 8.75488 6.88191 -0.003397 0.004784 -0.017971
10.99986 6.35289 6.87410 0.010929 0.000624 -0.007016
8.31156 3.72156 9.61247 -0.293790 -0.666093 2.083111
8.31183 5.42738 8.76194 -1.174972 -0.238433 1.772932
5.54400 4.88738 9.60441 -0.127955 0.186306 -0.059191
4.69762 6.19398 9.59126 -0.091910 -0.064188 0.075830
7.61510 5.06770 9.56030 1.762726 0.336602 -1.789655
4.72778 5.29194 9.21736 0.192270 0.103544 0.157352
8.49678 3.27687 10.76337 0.308233 -0.011469 -1.904144
6.39079 4.40000 11.53043 0.585403 -0.145520 0.570272
7.83709 4.55542 11.34501 -1.097973 0.655432 -0.712177
-----------------------------------------------------------------------------------
total drift: -0.000508 -0.000049 0.000722
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.5659624891 eV
energy without entropy= -453.5647381871 energy(sigma->0) = -453.56555439
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.374 0.214 7.203 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.202 7.792
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.215 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.376 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.215 7.202 7.791
16 0.375 0.214 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.274 7.196 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.836
23 0.365 0.273 7.199 7.837
24 0.366 0.274 7.196 7.835
25 0.366 0.274 7.198 7.837
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.835
30 0.366 0.273 7.197 7.835
31 0.366 0.274 7.197 7.836
32 0.366 0.273 7.196 7.835
33 0.366 0.275 7.195 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 7.198 7.835
39 0.365 0.273 7.198 7.835
40 0.365 0.273 7.197 7.836
41 0.366 0.274 7.198 7.838
42 0.366 0.274 7.198 7.838
43 0.367 0.275 7.198 7.839
44 0.366 0.274 7.199 7.838
45 0.366 0.273 7.202 7.842
46 0.365 0.273 7.197 7.836
47 0.366 0.274 7.192 7.832
48 0.365 0.273 7.198 7.836
49 0.372 0.214 7.216 7.802
50 0.375 0.213 7.205 7.793
51 0.367 0.212 7.210 7.790
52 0.375 0.215 7.203 7.792
53 0.362 0.215 7.205 7.782
54 0.374 0.213 7.206 7.793
55 0.376 0.214 7.209 7.799
56 0.375 0.215 7.202 7.792
57 0.375 0.214 7.203 7.792
58 0.375 0.214 7.204 7.793
59 0.375 0.214 7.202 7.791
60 0.376 0.217 7.208 7.801
61 0.376 0.216 7.202 7.793
62 0.383 0.229 7.211 7.822
63 0.374 0.213 7.205 7.793
64 0.375 0.215 7.203 7.794
65 0.862 0.498 0.233 1.593
66 1.006 0.517 0.239 1.762
67 1.143 0.636 0.343 2.122
68 1.175 0.624 0.350 2.149
69 0.154 0.619 0.000 0.773
70 0.148 0.638 0.000 0.786
71 0.153 0.626 0.000 0.779
72 0.154 0.624 0.000 0.778
73 0.525 0.674 0.095 1.294
--------------------------------------------------
tot 29.01 21.07 462.11 512.18
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): 5682.283
User time (sec): 4459.069
System time (sec): 1223.214
Elapsed time (sec): 5684.928
Maximum memory used (kb): 211576.
Average memory used (kb): N/A
Minor page faults: 177722
Major page faults: 0
Voluntary context switches: 3263