iterations/neb1_max2_image03_iter36_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 11:28:43
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 23 2.79 26 2.79
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.80
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 5 2.77 15 2.77 6 2.77 2 2.77 4 2.77 23 2.80 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 10 2.77 15 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 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 2.81
15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.000- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 30 2.77 28 2.77 20 2.77
18 2.77 1 2.80 11 2.80 10 2.80
18 0.745 0.495 0.080- 41 2.75 36 2.76 20 2.77 24 2.77 29 2.77 25 2.77 17 2.77 44 2.78
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.78 25 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.75 36 2.77 28 2.77 18 2.77 24 2.77 27 2.77 22 2.77 17 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 38 2.77 39 2.77 19 2.77 23 2.77 30 2.77 37 2.77 17 2.77 31 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 31 2.77 23 2.77 20 2.77 24 2.77 21 2.77
39 2.77 15 2.79 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.75 24 2.77 21 2.77 22 2.77 39 2.77 19 2.77 32 2.77 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 20 2.77 18 2.77 22 2.77 46 2.77 29 2.77
32 2.78 6 2.80 8 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.75 41 2.76 31 2.77 42 2.77 18 2.77 26 2.77 27 2.77 29 2.77
19 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.78 47 2.78
23 2.78 4 2.79 12 2.80 3 2.80
27 0.244 0.496 0.079- 43 2.76 34 2.76 22 2.77 28 2.77 20 2.77 31 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 20 2.77 27 2.77 17 2.77 30 2.77
47 2.78 9 2.79 10 2.80 12 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 18 2.77 31 2.77 32 2.77 24 2.77 25 2.77
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 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 30 2.77 21 2.77 25 2.77 27 2.77 29 2.77
37 2.78 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 46 2.76 48 2.77 26 2.77 47 2.77 28 2.77 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- 22 2.76 31 2.76 49 2.76 39 2.77 37 2.77 43 2.77 34 2.78 35 2.78
42 2.78 27 2.78 51 2.78 50 2.82
34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 36 2.77 35 2.77 47 2.77 33 2.78 43 2.78
40 2.78 53 2.79 51 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.77 22 2.77 39 2.77 46 2.77 36 2.77 34 2.77
33 2.78 20 2.78 58 2.81 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 38 2.78
55 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 30 2.77 33 2.77 42 2.77 21 2.77 48 2.77 38 2.77 39 2.77
31 2.78 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 40 2.77 19 2.77 45 2.77 37 2.77 41 2.77 39 2.77
36 2.78 64 2.80 61 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 22 2.77 37 2.77
38 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.75 62 2.76 25 2.76 36 2.76 19 2.77 42 2.77 38 2.77 44 2.78
43 2.78 45 2.79 60 2.80 64 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.77 44 2.77 37 2.77 49 2.77 41 2.77 25 2.77
33 2.78 43 2.78 60 2.79 52 2.82
43 0.328 0.579 0.157- 25 2.75 26 2.76 27 2.76 47 2.77 33 2.77 34 2.78 62 2.78 42 2.78
41 2.78 45 2.79 49 2.79 53 2.80
44 0.829 0.328 0.157- 24 2.76 46 2.76 29 2.76 35 2.77 48 2.77 42 2.77 36 2.77 41 2.78
18 2.78 60 2.78 58 2.80 59 2.81
45 0.327 0.831 0.157- 23 2.75 62 2.75 46 2.76 39 2.76 19 2.76 26 2.76 38 2.77 47 2.77
43 2.79 41 2.79 61 2.81 63 2.82
46 0.078 0.079 0.158- 45 2.76 32 2.76 44 2.76 35 2.77 48 2.77 24 2.77 39 2.77 47 2.78
23 2.78 57 2.79 63 2.80 59 2.80
47 0.078 0.828 0.158- 53 2.76 32 2.77 43 2.77 45 2.77 34 2.77 40 2.77 48 2.77 46 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 32 2.77 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.412 0.410 0.235- 33 2.76 52 2.76 50 2.77 42 2.77 53 2.78 60 2.79 51 2.79 43 2.79
62 2.82
50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 52 2.78 57 2.78 51 2.78 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 2.78 33 2.78 49 2.79 53 2.79 55 2.79
34 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 50 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.661 0.235- 47 2.76 54 2.77 63 2.78 49 2.78 55 2.79 51 2.79 34 2.79 62 2.79
43 2.80
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.77 63 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 54 2.77 40 2.77 36 2.78 53 2.79 51 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.81
58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.80 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.76 52 2.77 63 2.77 57 2.77 54 2.77 58 2.77 48 2.80 46 2.80
44 2.81
60 0.663 0.411 0.236- 58 2.75 59 2.76 66 2.76 64 2.77 52 2.78 44 2.78 49 2.79 42 2.79
41 2.80 62 2.80
61 0.411 0.912 0.237- 62 2.74 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80
45 2.81
62 0.411 0.665 0.234- 66 2.11 61 2.74 45 2.75 64 2.75 41 2.76 63 2.76 43 2.78 53 2.79
60 2.80 49 2.82
63 0.161 0.912 0.237- 62 2.76 57 2.76 59 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.75 58 2.77 60 2.77 56 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.533 0.421 0.325- 69 1.03 66 1.62
66 0.459 0.570 0.299- 69 1.03 65 1.62 62 2.11 60 2.76
67 0.246 0.509 0.330- 70 0.98 68 1.56
68 0.102 0.644 0.330- 70 0.97 67 1.56
69 0.438 0.509 0.321- 66 1.03 65 1.03
70 0.152 0.549 0.318- 68 0.97 67 0.98
71 0.598 0.333 0.382-
72 0.350 0.457 0.398-
73 0.478 0.463 0.397-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660864570 0.662987510 0.000642390
0.411078880 0.913005450 0.000564340
0.410982470 0.663078980 0.000580120
0.160816400 0.913053430 0.000858180
0.910883580 0.412886140 0.000679770
0.911158640 0.162697490 0.001052850
0.661063870 0.412857700 0.000700250
0.160974270 0.163058480 0.000736360
0.910929920 0.912988260 0.001050220
0.910644580 0.663151430 0.000551700
0.660847390 0.912942150 0.000799040
0.160875940 0.663048870 0.000510760
0.661051210 0.162730500 0.000892740
0.411136080 0.412806200 0.000637110
0.411090980 0.162780520 0.000850670
0.160973250 0.412865430 0.000490390
0.744466930 0.745802100 0.079738070
0.744780250 0.495494260 0.079652680
0.494544720 0.746092260 0.079581940
0.994524310 0.495773580 0.079411170
0.494612680 0.995798610 0.079945320
0.244756180 0.246027670 0.079777580
0.244532590 0.996312240 0.079598930
0.994898830 0.245698720 0.079937990
0.494569840 0.495765220 0.079481970
0.244382540 0.745806290 0.079584230
0.244493210 0.495690010 0.079326490
0.994593300 0.745620660 0.079711200
0.744826890 0.245445130 0.079887350
0.744485190 0.995734180 0.080052320
0.494630120 0.245739200 0.079849470
0.994888850 0.995207640 0.080315880
0.328391870 0.328298320 0.157288750
0.077785250 0.578399180 0.156724590
0.077929120 0.328364980 0.157417690
0.827955070 0.578165140 0.157181490
0.578141690 0.078784800 0.157824020
0.577995910 0.828793370 0.157583960
0.327869250 0.079010330 0.157651680
0.827729110 0.829241140 0.157503740
0.578737280 0.578348600 0.156943530
0.578904200 0.328237120 0.157203770
0.328081730 0.578526990 0.156651520
0.828830330 0.327735710 0.157486080
0.327129610 0.830576190 0.156792790
0.077924540 0.078670040 0.157791250
0.078350680 0.828148850 0.157894370
0.828300460 0.078428330 0.157951640
0.412124940 0.410080570 0.235029480
0.411736180 0.160802400 0.236903850
0.160516530 0.410272400 0.235362030
0.661812340 0.161246260 0.236982850
0.161158370 0.661497630 0.235498850
0.910948330 0.911752020 0.237156310
0.909349620 0.662322530 0.235476660
0.661038760 0.911962950 0.236954380
0.161279040 0.160971150 0.236878580
0.910847310 0.411431890 0.236630820
0.911412240 0.161311030 0.237105030
0.663056710 0.410965400 0.235861850
0.411308550 0.912097500 0.236710240
0.411473610 0.664831410 0.234000120
0.161488140 0.912026180 0.236873490
0.661337940 0.661738580 0.236578780
0.532884600 0.420879660 0.325484910
0.459413620 0.569910220 0.299455550
0.246424280 0.508562150 0.329910670
0.101662270 0.643934350 0.329559080
0.438014890 0.509074080 0.320680990
0.151618160 0.548980890 0.317956780
0.597887740 0.333031650 0.381889340
0.350052150 0.456574990 0.398199500
0.477903210 0.463386130 0.397300890
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66086457 0.66298751 0.00064239
0.41107888 0.91300545 0.00056434
0.41098247 0.66307898 0.00058012
0.16081640 0.91305343 0.00085818
0.91088358 0.41288614 0.00067977
0.91115864 0.16269749 0.00105285
0.66106387 0.41285770 0.00070025
0.16097427 0.16305848 0.00073636
0.91092992 0.91298826 0.00105022
0.91064458 0.66315143 0.00055170
0.66084739 0.91294215 0.00079904
0.16087594 0.66304887 0.00051076
0.66105121 0.16273050 0.00089274
0.41113608 0.41280620 0.00063711
0.41109098 0.16278052 0.00085067
0.16097325 0.41286543 0.00049039
0.74446693 0.74580210 0.07973807
0.74478025 0.49549426 0.07965268
0.49454472 0.74609226 0.07958194
0.99452431 0.49577358 0.07941117
0.49461268 0.99579861 0.07994532
0.24475618 0.24602767 0.07977758
0.24453259 0.99631224 0.07959893
0.99489883 0.24569872 0.07993799
0.49456984 0.49576522 0.07948197
0.24438254 0.74580629 0.07958423
0.24449321 0.49569001 0.07932649
0.99459330 0.74562066 0.07971120
0.74482689 0.24544513 0.07988735
0.74448519 0.99573418 0.08005232
0.49463012 0.24573920 0.07984947
0.99488885 0.99520764 0.08031588
0.32839187 0.32829832 0.15728875
0.07778525 0.57839918 0.15672459
0.07792912 0.32836498 0.15741769
0.82795507 0.57816514 0.15718149
0.57814169 0.07878480 0.15782402
0.57799591 0.82879337 0.15758396
0.32786925 0.07901033 0.15765168
0.82772911 0.82924114 0.15750374
0.57873728 0.57834860 0.15694353
0.57890420 0.32823712 0.15720377
0.32808173 0.57852699 0.15665152
0.82883033 0.32773571 0.15748608
0.32712961 0.83057619 0.15679279
0.07792454 0.07867004 0.15779125
0.07835068 0.82814885 0.15789437
0.82830046 0.07842833 0.15795164
0.41212494 0.41008057 0.23502948
0.41173618 0.16080240 0.23690385
0.16051653 0.41027240 0.23536203
0.66181234 0.16124626 0.23698285
0.16115837 0.66149763 0.23549885
0.91094833 0.91175202 0.23715631
0.90934962 0.66232253 0.23547666
0.66103876 0.91196295 0.23695438
0.16127904 0.16097115 0.23687858
0.91084731 0.41143189 0.23663082
0.91141224 0.16131103 0.23710503
0.66305671 0.41096540 0.23586185
0.41130855 0.91209750 0.23671024
0.41147361 0.66483141 0.23400012
0.16148814 0.91202618 0.23687349
0.66133794 0.66173858 0.23657878
0.53288460 0.42087966 0.32548491
0.45941362 0.56991022 0.29945555
0.24642428 0.50856215 0.32991067
0.10166227 0.64393435 0.32955908
0.43801489 0.50907408 0.32068099
0.15161816 0.54898089 0.31795678
0.59788774 0.33303165 0.38188934
0.35005215 0.45657499 0.39819950
0.47790321 0.46338613 0.39730089
position of ions in cartesian coordinates (Angst):
11.00217630 6.36569870 0.01866298
9.61878932 8.76625504 0.01639544
8.23226575 6.36657695 0.01685389
6.84442045 8.76671573 0.02493220
12.38768758 3.96434129 0.01974896
11.00382908 1.56214587 0.03058783
9.61780403 3.96406823 0.02034395
2.68861187 1.56561193 0.02139303
15.16049202 8.76608999 0.03051142
13.77237072 6.36727258 0.01602822
12.38759666 8.76564727 0.02321404
5.45919300 6.36628785 0.01483881
8.23109625 1.56246282 0.02593625
6.84659438 3.96357375 0.01850958
5.46008971 1.56294308 0.02471402
4.07339269 3.96414245 0.01424701
12.38814569 7.16084600 2.31658326
11.00405065 4.75750616 2.31410248
9.61889187 7.16363198 2.31204731
13.77448621 4.76018806 2.30708603
11.00387980 9.56119658 2.32260437
4.07742893 2.36224362 2.31773112
8.23411438 9.56612822 2.31254091
12.39236121 2.35908520 2.32239142
8.23149516 4.76010780 2.30914294
6.84378379 7.16088623 2.31211384
5.45850390 4.75938566 2.30462587
15.16026568 7.15910389 2.31580262
9.61843310 2.35665034 2.32092021
13.77383391 9.56057795 2.32571298
6.84615694 2.35947387 2.31981970
16.54711515 9.55552236 2.33337004
5.46075254 3.15216826 4.56961757
4.06872366 5.55352077 4.55322736
2.68426686 3.15280830 4.57336359
12.38448330 5.55127363 4.56650141
6.84653806 0.75645512 4.58516845
11.00255619 7.95768969 4.57819413
4.07304301 0.75862056 4.58016156
13.77380514 7.96198897 4.57586355
9.62244783 5.55303512 4.55958809
8.23781818 3.15158065 4.56714869
6.84444396 5.55474794 4.55110450
11.00594440 3.14676634 4.57535048
8.23110983 7.97480750 4.55520873
1.30004487 0.75535325 4.58421640
5.45946712 7.95150131 4.58721229
9.61804700 0.75303246 4.58887612
6.84244838 3.93740351 6.82817329
5.45627737 1.54395009 6.88262825
4.05395475 3.93924537 6.83783466
8.23130702 1.54821183 6.88492340
5.45372505 6.35139356 6.84180962
15.15384310 8.75422019 6.88996283
13.75341867 6.35931387 6.84116494
12.38429022 8.75624544 6.88409627
2.68041981 1.54557035 6.88189410
12.37922390 3.95037826 6.87469607
10.99895495 1.54883372 6.88847302
9.62940858 3.94589924 6.85235564
9.61630247 8.75753733 6.87700342
8.24742548 6.38340297 6.79826789
6.84617346 8.75685255 6.88174622
11.00050112 6.35370705 6.87318419
8.24116274 4.04109137 9.45612171
8.25274073 5.47201371 8.69990601
5.55126953 4.88297798 9.58470071
4.69673665 6.18275909 9.57448617
7.67825313 4.88789330 9.31655624
4.72422288 5.27105999 9.23741137
8.47486501 3.19761550 11.09480644
6.41199308 4.38382138 11.56865593
7.86722207 4.44921879 11.54254914
--------------------------------------------------------------------------------------------------------
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 4617 (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) : 0.4225889E+04 (-0.2538602E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem
Tr[quadrupol] -14399.648509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005078 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65738169
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403806.09206427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.82631475
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00396906
eigenvalues EBANDS = 2470.52938367
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.88898619 eV
energy without entropy = 4225.88501713 energy(sigma->0) = 4225.88766317
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4329876E+04 (-0.3928762E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem
Tr[quadrupol] -14399.648509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005078 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65738169
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403806.09206427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.82631475
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00225387
eigenvalues EBANDS = -1859.34495985
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.98707253 eV
energy without entropy = -103.98932640 energy(sigma->0) = -103.98782382
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) :-0.3228590E+03 (-0.3019334E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem
Tr[quadrupol] -14399.648509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005078 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65738169
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403806.09206427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.82631475
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01079103
eigenvalues EBANDS = -2182.21249425
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.84606976 eV
energy without entropy = -426.85686080 energy(sigma->0) = -426.84966677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10808
total energy-change (2. order) :-0.8594773E+01 (-0.8490364E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem
Tr[quadrupol] -14399.648509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005078 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65738169
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403806.09206427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.82631475
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01080912
eigenvalues EBANDS = -2190.80728570
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.44084313 eV
energy without entropy = -435.45165225 energy(sigma->0) = -435.44444617
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11056
total energy-change (2. order) :-0.2942014E+00 (-0.2934342E+00)
number of electron 674.0000009 magnetization 69.8700795
augmentation part 188.2981643 magnetization 53.6388073
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem
Tr[quadrupol] -14399.648509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99528E+01 rms(broyden)= 0.99524E+01
rms(prec ) = 0.10030E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65738169
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403806.09206427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.82631475
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01087603
eigenvalues EBANDS = -2191.10155402
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.73504453 eV
energy without entropy = -435.74592056 energy(sigma->0) = -435.73866988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9704
total energy-change (2. order) : 0.4662360E+02 (-0.1106728E+02)
number of electron 674.0000009 magnetization 67.3871432
augmentation part 199.5718336 magnetization 49.9151809
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.890681 electrons x Angstroem
Tr[quadrupol] -14386.080860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023209 eV
added-field ion interaction 7.558137 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74472E+01 rms(broyden)= 0.74463E+01
rms(prec ) = 0.80402E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8461
0.8461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.18723164
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -402959.21535318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.39800456
PAW double counting = 52067.93549555 -50359.96097764
entropy T*S EENTRO = 0.00244933
eigenvalues EBANDS = -2913.57037156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.11144373 eV
energy without entropy = -389.11389305 energy(sigma->0) = -389.11226017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11392
total energy-change (2. order) :-0.4342257E+03 (-0.4597953E+02)
number of electron 674.0000008 magnetization 65.9873110
augmentation part 181.3667360 magnetization 45.5728142
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -6.769049 electrons x Angstroem
Tr[quadrupol] -14407.803994
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.340474 eV
added-field ion interaction -77.637067 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15328E+02 rms(broyden)= 0.15328E+02
rms(prec ) = 0.20669E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5665
0.9962 0.1368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1274.67476169
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403784.59551659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.32370961
PAW double counting = 55718.34912256 -54040.44447658
entropy T*S EENTRO = -0.00817071
eigenvalues EBANDS = -2395.74868184
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -823.33717428 eV
energy without entropy = -823.32900357 energy(sigma->0) = -823.33445071
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9923
total energy-change (2. order) : 0.3293798E+03 (-0.1046471E+02)
number of electron 674.0000009 magnetization 62.9306281
augmentation part 194.9517513 magnetization 51.8340443
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.278038 electrons x Angstroem
Tr[quadrupol] -14404.325091
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.047785 eV
added-field ion interaction 29.911101 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90413E+01 rms(broyden)= 0.90409E+01
rms(prec ) = 0.10160E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6115
1.3543 0.3240 0.1562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.51561929
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403609.38636795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.84915434
PAW double counting = 57611.55578504 -55957.05139796
entropy T*S EENTRO = 0.01312559
eigenvalues EBANDS = -2326.56532774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -493.95733180 eV
energy without entropy = -493.97045740 energy(sigma->0) = -493.96170700
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) : 0.6452528E+02 (-0.7094788E+01)
number of electron 674.0000009 magnetization 60.0262604
augmentation part 199.8234782 magnetization 50.3058893
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.896669 electrons x Angstroem
Tr[quadrupol] -14382.173284
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023522 eV
added-field ion interaction -26.336205 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62970E+01 rms(broyden)= 0.62968E+01
rms(prec ) = 0.86500E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7140
1.7223 0.6700 0.3448 0.1188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.29257701
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -402905.66963780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.89159608
PAW double counting = 60611.95430668 -58989.93670988
entropy T*S EENTRO = -0.00325917
eigenvalues EBANDS = -2883.07300429
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.43205379 eV
energy without entropy = -429.42879462 energy(sigma->0) = -429.43096740
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10265
total energy-change (2. order) : 0.5988673E+02 (-0.3509161E+01)
number of electron 674.0000009 magnetization 57.6447959
augmentation part 200.0237904 magnetization 42.7680860
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.616244 electrons x Angstroem
Tr[quadrupol] -14408.797647
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.076422 eV
added-field ion interaction -57.115486 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25258E+01 rms(broyden)= 0.25257E+01
rms(prec ) = 0.32560E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7351
1.8629 0.6846 0.6846 0.3228 0.1207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.46039543
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403569.02420101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.71812312
PAW double counting = 61227.68511878 -59600.75588083
entropy T*S EENTRO = -0.00942327
eigenvalues EBANDS = -2139.73153310
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.54532328 eV
energy without entropy = -369.53590001 energy(sigma->0) = -369.54218219
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10367
total energy-change (2. order) :-0.5845109E+01 (-0.1420401E+01)
number of electron 674.0000010 magnetization 56.2061955
augmentation part 201.3468698 magnetization 39.3935355
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.019570 electrons x Angstroem
Tr[quadrupol] -14407.935098
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction 0.691566 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33360E+01 rms(broyden)= 0.33353E+01
rms(prec ) = 0.42224E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7154
2.1537 0.6573 0.5304 0.5304 0.2997 0.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.34385795
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403476.32719903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90051855
PAW double counting = 61864.83616317 -60243.15344377
entropy T*S EENTRO = -0.00300913
eigenvalues EBANDS = -2289.09939745
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.39043213 eV
energy without entropy = -375.38742300 energy(sigma->0) = -375.38942909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10001
total energy-change (2. order) : 0.4203738E+01 (-0.3869741E+00)
number of electron 674.0000010 magnetization 55.0524877
augmentation part 201.0977927 magnetization 38.8340164
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.382233 electrons x Angstroem
Tr[quadrupol] -14404.798509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004274 eV
added-field ion interaction 15.788398 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18916E+01 rms(broyden)= 0.18915E+01
rms(prec ) = 0.23039E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6880
2.1232 0.5946 0.5946 0.1209 0.5432 0.5432 0.2962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.43642733
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403418.70613767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29401495
PAW double counting = 62440.96143882 -60824.87228852
entropy T*S EENTRO = -0.00563394
eigenvalues EBANDS = -2351.40659237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.18669381 eV
energy without entropy = -371.18105987 energy(sigma->0) = -371.18481583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10088
total energy-change (2. order) :-0.1909604E+01 (-0.1935982E+00)
number of electron 674.0000010 magnetization 54.0307093
augmentation part 201.0224444 magnetization 38.7921254
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.366548 electrons x Angstroem
Tr[quadrupol] -14400.820316
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003931 eV
added-field ion interaction 16.234152 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14959E+01 rms(broyden)= 0.14959E+01
rms(prec ) = 0.15948E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6622
2.0489 0.6699 0.6699 0.6051 0.6051 0.1209 0.2888 0.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.88252533
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403345.57493160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.93832523
PAW double counting = 62382.56437953 -60765.67246293
entropy T*S EENTRO = -0.01115674
eigenvalues EBANDS = -2425.33505458
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.09629817 eV
energy without entropy = -373.08514143 energy(sigma->0) = -373.09257926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10117
total energy-change (2. order) :-0.2918351E+01 (-0.9771372E-01)
number of electron 674.0000010 magnetization 52.8478587
augmentation part 200.9197713 magnetization 36.7905481
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.361450 electrons x Angstroem
Tr[quadrupol] -14399.316028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003822 eV
added-field ion interaction 14.929920 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10574E+01 rms(broyden)= 0.10574E+01
rms(prec ) = 0.10871E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6584
2.0337 0.8688 0.8688 0.5124 0.5124 0.4972 0.1209 0.3041 0.2077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.57840187
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403319.93459798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.14242533
PAW double counting = 62197.25347693 -60577.83045998
entropy T*S EENTRO = -0.00594888
eigenvalues EBANDS = -2452.33002414
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.01464926 eV
energy without entropy = -376.00870037 energy(sigma->0) = -376.01266630
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10298
total energy-change (2. order) :-0.3721735E+01 (-0.8025901E-01)
number of electron 674.0000010 magnetization 48.5020637
augmentation part 200.8233275 magnetization 32.7753959
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.428648 electrons x Angstroem
Tr[quadrupol] -14399.565749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005375 eV
added-field ion interaction 27.936987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92932E+00 rms(broyden)= 0.92930E+00
rms(prec ) = 0.95882E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7459
2.0722 1.3357 1.3357 0.6715 0.5485 0.5485 0.1209 0.3309 0.2962 0.1995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.58391530
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403319.08731509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.34305567
PAW double counting = 62142.93293099 -60522.36319400
entropy T*S EENTRO = -0.00962015
eigenvalues EBANDS = -2468.24823435
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.73638405 eV
energy without entropy = -379.72676390 energy(sigma->0) = -379.73317733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12181
total energy-change (2. order) :-0.9902658E+01 (-0.3033617E+00)
number of electron 674.0000010 magnetization 46.5614600
augmentation part 200.5886296 magnetization 31.8972943
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.601700 electrons x Angstroem
Tr[quadrupol] -14396.738055
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010592 eV
added-field ion interaction 42.806101 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11052E+01 rms(broyden)= 0.11052E+01
rms(prec ) = 0.12316E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7250
2.0946 1.2782 1.2782 0.8479 0.5710 0.5710 0.4503 0.1209 0.2992 0.2640
0.2001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.44781299
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403268.74734348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.72450144
PAW double counting = 62242.12909621 -60621.71242681
entropy T*S EENTRO = -0.00485462
eigenvalues EBANDS = -2536.58790507
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.63904177 eV
energy without entropy = -389.63418714 energy(sigma->0) = -389.63742356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10853
total energy-change (2. order) :-0.1202104E+01 (-0.9152169E-01)
number of electron 674.0000010 magnetization 45.4504133
augmentation part 200.5078226 magnetization 30.9792622
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.639155 electrons x Angstroem
Tr[quadrupol] -14395.889527
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011951 eV
added-field ion interaction 43.563694 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90199E+00 rms(broyden)= 0.90197E+00
rms(prec ) = 0.10389E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7157
1.9376 1.7022 1.0289 1.0289 0.5820 0.5820 0.5613 0.1209 0.3015 0.2753
0.2753 0.1927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.20404650
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403261.25944729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.43812253
PAW double counting = 62228.54665865 -60607.80730423
entropy T*S EENTRO = -0.00964452
eigenvalues EBANDS = -2546.06565464
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.84114542 eV
energy without entropy = -390.83150090 energy(sigma->0) = -390.83793058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10260
total energy-change (2. order) :-0.1609256E+01 (-0.3278362E-01)
number of electron 674.0000010 magnetization 43.6913528
augmentation part 200.3870483 magnetization 29.6812357
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.640592 electrons x Angstroem
Tr[quadrupol] -14396.605869
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012005 eV
added-field ion interaction 43.661643 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70380E+00 rms(broyden)= 0.70379E+00
rms(prec ) = 0.76956E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7309
2.0253 2.0253 0.9938 0.9938 0.5719 0.5719 0.5724 0.5724 0.1209 0.3044
0.3243 0.2286 0.1967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.30194147
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403281.12518682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.27474714
PAW double counting = 62148.03546256 -60526.46125458
entropy T*S EENTRO = -0.00901461
eigenvalues EBANDS = -2527.57917374
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.45040099 eV
energy without entropy = -392.44138638 energy(sigma->0) = -392.44739612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11125
total energy-change (2. order) :-0.2823142E+01 (-0.4810398E-01)
number of electron 674.0000010 magnetization 40.5365025
augmentation part 200.3550138 magnetization 27.2261374
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.629021 electrons x Angstroem
Tr[quadrupol] -14396.800756
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011575 eV
added-field ion interaction 42.872998 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67185E+00 rms(broyden)= 0.67184E+00
rms(prec ) = 0.72343E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7547
2.2213 2.2213 1.0783 1.0783 0.5618 0.5618 0.6978 0.6978 0.1209 0.3080
0.3080 0.2822 0.2333 0.1952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.51372585
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403287.08133551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.23401870
PAW double counting = 62054.16012027 -60432.01072079
entropy T*S EENTRO = -0.01513566
eigenvalues EBANDS = -2522.18629383
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.27354338 eV
energy without entropy = -395.25840772 energy(sigma->0) = -395.26849816
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11968
total energy-change (2. order) :-0.3298821E+01 (-0.8586507E-01)
number of electron 674.0000010 magnetization 36.5123493
augmentation part 200.3827879 magnetization 24.2987023
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.602721 electrons x Angstroem
Tr[quadrupol] -14396.650272
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010628 eV
added-field ion interaction 37.483824 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64991E+00 rms(broyden)= 0.64990E+00
rms(prec ) = 0.71287E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8008
2.5130 2.5130 1.2522 1.2522 0.5656 0.5656 0.7187 0.7187 0.5005 0.1209
0.3199 0.2958 0.2688 0.1956 0.2122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.12550048
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403289.26991414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.91504175
PAW double counting = 61967.85238390 -60345.49364225
entropy T*S EENTRO = -0.01548986
eigenvalues EBANDS = -2515.79832230
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.57236484 eV
energy without entropy = -398.55687498 energy(sigma->0) = -398.56720156
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12512
total energy-change (2. order) :-0.3968890E+01 (-0.1200011E+00)
number of electron 674.0000010 magnetization 30.3720234
augmentation part 200.3095801 magnetization 19.4859402
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.507872 electrons x Angstroem
Tr[quadrupol] -14397.193483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007546 eV
added-field ion interaction 27.039170 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59108E+00 rms(broyden)= 0.59107E+00
rms(prec ) = 0.65970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8796
3.9172 2.2921 1.4184 1.4184 0.7741 0.7741 0.5699 0.5699 0.5796 0.1209
0.3447 0.3447 0.3010 0.2460 0.1955 0.2073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.68392740
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403309.28869972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.06576072
PAW double counting = 61879.66545849 -60256.73784675
entropy T*S EENTRO = -0.01370673
eigenvalues EBANDS = -2487.02822604
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.54125504 eV
energy without entropy = -402.52754831 energy(sigma->0) = -402.53668613
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13257
total energy-change (2. order) :-0.5261113E+01 (-0.2186527E+00)
number of electron 674.0000010 magnetization 25.6010701
augmentation part 200.0576934 magnetization 16.9139007
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.306757 electrons x Angstroem
Tr[quadrupol] -14399.302270
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002753 eV
added-field ion interaction 15.416522 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47523E+00 rms(broyden)= 0.47522E+00
rms(prec ) = 0.51324E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9341
5.1946 2.1779 1.5073 1.5073 0.8063 0.8063 0.5696 0.5696 0.5298 0.5298
0.1209 0.3219 0.2944 0.2944 0.2466 0.1958 0.2074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.06607231
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403360.29290831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.10563794
PAW double counting = 61767.48894677 -60143.58057543
entropy T*S EENTRO = -0.01669965
eigenvalues EBANDS = -2426.68491940
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.80236819 eV
energy without entropy = -407.78566854 energy(sigma->0) = -407.79680164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12527
total energy-change (2. order) :-0.3152255E+01 (-0.1106475E+00)
number of electron 674.0000010 magnetization 23.3269682
augmentation part 199.9375718 magnetization 16.6914384
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.145297 electrons x Angstroem
Tr[quadrupol] -14401.157434
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000618 eV
added-field ion interaction 6.001600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49907E+00 rms(broyden)= 0.49906E+00
rms(prec ) = 0.52231E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9088
5.4439 2.1966 1.5325 1.5325 0.7951 0.7951 0.5691 0.5691 0.5376 0.5376
0.1209 0.3178 0.2886 0.2691 0.2691 0.2092 0.1968 0.1785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.65328641
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403395.68395114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.55580889
PAW double counting = 61720.35669073 -60096.42034509
entropy T*S EENTRO = -0.02733872
eigenvalues EBANDS = -2382.50085166
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.95462300 eV
energy without entropy = -410.92728428 energy(sigma->0) = -410.94551010
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11185
total energy-change (2. order) :-0.1136976E+01 (-0.2304025E-01)
number of electron 674.0000010 magnetization 23.2217010
augmentation part 199.9209705 magnetization 17.6762476
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.042317 electrons x Angstroem
Tr[quadrupol] -14402.127263
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000052 eV
added-field ion interaction 1.621655 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50074E+00 rms(broyden)= 0.50074E+00
rms(prec ) = 0.52301E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8675
5.3843 2.1840 1.5239 1.5239 0.8036 0.8036 0.5691 0.5691 0.5435 0.5435
0.1209 0.3163 0.2919 0.2919 0.2591 0.2131 0.1945 0.2017 0.1446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.27390631
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403409.03541647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.56868208
PAW double counting = 61685.49351819 -60061.56267046
entropy T*S EENTRO = -0.02946025
eigenvalues EBANDS = -2364.91223615
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.09159918 eV
energy without entropy = -412.06213893 energy(sigma->0) = -412.08177910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10903
total energy-change (2. order) :-0.6565994E-01 (-0.1630774E-02)
number of electron 674.0000010 magnetization 23.5366228
augmentation part 199.9214232 magnetization 18.0465062
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.037353 electrons x Angstroem
Tr[quadrupol] -14402.186015
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction 1.319987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49876E+00 rms(broyden)= 0.49876E+00
rms(prec ) = 0.52119E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8386
5.3565 2.1769 1.5222 1.5222 0.8071 0.8071 0.5690 0.5690 0.3382 0.5453
0.5453 0.1209 0.3140 0.2871 0.2871 0.2801 0.2272 0.1953 0.2056 0.0953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.97225023
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403409.65038327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.50908784
PAW double counting = 61683.44887900 -60059.52020939
entropy T*S EENTRO = -0.02951643
eigenvalues EBANDS = -2363.99944468
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.15725912 eV
energy without entropy = -412.12774269 energy(sigma->0) = -412.14742031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10370
total energy-change (2. order) : 0.1004551E+00 (-0.3617907E-03)
number of electron 674.0000010 magnetization 25.8443051
augmentation part 199.9266226 magnetization 20.1626500
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.048755 electrons x Angstroem
Tr[quadrupol] -14402.051108
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000070 eV
added-field ion interaction 1.722930 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48953E+00 rms(broyden)= 0.48953E+00
rms(prec ) = 0.51185E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9409
5.6905 2.0780 2.0673 1.5337 1.5337 0.8521 0.8521 0.5680 0.5680 0.6908
0.6908 0.4092 0.4092 0.1209 0.3026 0.3026 0.2843 0.2457 0.1957 0.2074
0.1558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.37516411
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403407.90793983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.60080950
PAW double counting = 61690.84842852 -60066.94927025
entropy T*S EENTRO = -0.02977579
eigenvalues EBANDS = -2366.10629790
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.05680405 eV
energy without entropy = -412.02702826 energy(sigma->0) = -412.04687879
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14542
total energy-change (2. order) : 0.3024996E+00 (-0.9200394E-02)
number of electron 674.0000010 magnetization 28.4984433
augmentation part 199.9953627 magnetization 21.1952421
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.080875 electrons x Angstroem
Tr[quadrupol] -14401.366413
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000191 eV
added-field ion interaction 2.616687 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46251E+00 rms(broyden)= 0.46251E+00
rms(prec ) = 0.49226E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9963
6.0409 3.3027 2.0249 1.5687 1.5687 0.9028 0.9028 0.7110 0.7110 0.5682
0.5682 0.4490 0.4490 0.1209 0.3207 0.3207 0.3029 0.2848 0.2455 0.1957
0.2073 0.1534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.26879957
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403398.24979664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.01277635
PAW double counting = 61743.05254980 -60119.50011839
entropy T*S EENTRO = -0.02120679
eigenvalues EBANDS = -2376.42938596
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.75430447 eV
energy without entropy = -411.73309768 energy(sigma->0) = -411.74723554
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15040
total energy-change (2. order) : 0.3591579E+00 (-0.1277181E-01)
number of electron 674.0000010 magnetization 33.2358987
augmentation part 200.0313467 magnetization 24.4900328
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.092149 electrons x Angstroem
Tr[quadrupol] -14400.874282
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000248 eV
added-field ion interaction 2.981454 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47142E+00 rms(broyden)= 0.47141E+00
rms(prec ) = 0.49423E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0947
6.3415 5.5558 2.0569 1.5969 1.5969 0.9992 0.9992 0.5687 0.5687 0.6819
0.6819 0.5478 0.5478 0.1209 0.3397 0.3397 0.2998 0.2954 0.1957 0.2072
0.2451 0.2370 0.1532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.63350885
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403392.40303079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.59013507
PAW double counting = 61787.74774654 -60164.40552548
entropy T*S EENTRO = -0.01002702
eigenvalues EBANDS = -2382.66003130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.39514655 eV
energy without entropy = -411.38511953 energy(sigma->0) = -411.39180421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15787
total energy-change (2. order) : 0.8106199E+00 (-0.1958136E-01)
number of electron 674.0000010 magnetization 32.2158029
augmentation part 200.0407896 magnetization 22.1229155
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.136245 electrons x Angstroem
Tr[quadrupol] -14400.022945
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000543 eV
added-field ion interaction 4.001678 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65538E+00 rms(broyden)= 0.65537E+00
rms(prec ) = 0.66506E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0315
6.6183 4.7113 2.0473 1.6093 1.6093 0.9932 0.9932 0.5686 0.5686 0.6890
0.6890 0.5411 0.5411 0.1209 0.3409 0.3409 0.3001 0.2955 0.2453 0.2374
0.1957 0.2072 0.1390 0.1532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.65343844
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403385.06248460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.85805243
PAW double counting = 61831.22017490 -60207.93407718
entropy T*S EENTRO = -0.00479706
eigenvalues EBANDS = -2391.42691118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.58452666 eV
energy without entropy = -410.57972960 energy(sigma->0) = -410.58292764
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10786
total energy-change (2. order) :-0.3260280E+00 (-0.9503293E-03)
number of electron 674.0000010 magnetization 21.9209475
augmentation part 200.0345055 magnetization 12.0426079
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.114100 electrons x Angstroem
Tr[quadrupol] -14400.324605
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000381 eV
added-field ion interaction 3.351239 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62527E+00 rms(broyden)= 0.62527E+00
rms(prec ) = 0.63796E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0654
9.5571 2.0710 1.6203 1.6203 1.7108 1.7108 1.0105 1.0105 0.5687 0.5687
0.6796 0.6796 0.5695 0.5695 0.1209 0.3522 0.3522 0.3013 0.2968 0.2555
0.2458 0.1957 0.2072 0.2072 0.1532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.00316208
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403388.43523890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.47914788
PAW double counting = 61821.34542290 -60198.04320561
entropy T*S EENTRO = -0.00815617
eigenvalues EBANDS = -2387.36376442
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.91055465 eV
energy without entropy = -410.90239848 energy(sigma->0) = -410.90783593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17340
total energy-change (2. order) :-0.1508829E+01 (-0.1097745E+00)
number of electron 674.0000010 magnetization 17.1254623
augmentation part 199.9917940 magnetization 10.6411708
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.206155 electrons x Angstroem
Tr[quadrupol] -14404.513052
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001243 eV
added-field ion interaction -5.439932 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47243E+00 rms(broyden)= 0.47240E+00
rms(prec ) = 0.48134E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1996
12.7316 1.8221 1.8221 2.0982 1.8499 1.8499 1.0587 1.0587 0.5684 0.5684
0.6499 0.6499 0.6551 0.6551 0.4268 0.4268 0.1209 0.3255 0.3001 0.3001
0.2518 0.2449 0.2073 0.1957 0.1983 0.1532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.21112803
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403439.46586707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.68124815
PAW double counting = 61701.48211357 -60078.08334732
entropy T*S EENTRO = -0.02554202
eigenvalues EBANDS = -2327.33119461
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.41938369 eV
energy without entropy = -412.39384167 energy(sigma->0) = -412.41086968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15990
total energy-change (2. order) :-0.1340941E+01 (-0.2568408E-01)
number of electron 674.0000010 magnetization 12.5707449
augmentation part 199.9429468 magnetization 8.4290546
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.349165 electrons x Angstroem
Tr[quadrupol] -14406.203272
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003567 eV
added-field ion interaction -21.714942 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52931E+00 rms(broyden)= 0.52930E+00
rms(prec ) = 0.53526E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2742
15.2481 1.8154 1.8154 2.0532 1.9608 1.9608 1.0931 1.0931 0.7289 0.7289
0.5683 0.5683 0.5989 0.5989 0.4783 0.4783 0.1209 0.3278 0.3134 0.3134
0.2895 0.2492 0.2471 0.2072 0.1957 0.1969 0.1532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.93379474
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403462.92662082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.20564679
PAW double counting = 61656.98219098 -60033.70929548
entropy T*S EENTRO = -0.02812190
eigenvalues EBANDS = -2287.32999696
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.76032506 eV
energy without entropy = -413.73220316 energy(sigma->0) = -413.75095109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15153
total energy-change (2. order) :-0.7822424E+00 (-0.1251037E-01)
number of electron 674.0000010 magnetization 8.3068230
augmentation part 199.9415684 magnetization 6.1731524
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.476375 electrons x Angstroem
Tr[quadrupol] -14407.949338
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006639 eV
added-field ion interaction -21.098304 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53002E+00 rms(broyden)= 0.53001E+00
rms(prec ) = 0.53607E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3086
17.0646 2.0021 2.0021 1.9983 1.7540 1.7540 1.1285 1.1285 0.7699 0.7699
0.5683 0.5683 0.5783 0.5783 0.5384 0.5384 0.1209 0.3214 0.3214 0.3178
0.2852 0.2852 0.2527 0.2426 0.2072 0.1956 0.1956 0.1532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.54736057
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403470.96508787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.21365082
PAW double counting = 61630.75852741 -60007.79029809
entropy T*S EENTRO = -0.00742767
eigenvalues EBANDS = -2279.41137023
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.54256748 eV
energy without entropy = -414.53513981 energy(sigma->0) = -414.54009159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14313
total energy-change (2. order) :-0.5764618E+00 (-0.6787413E-02)
number of electron 674.0000010 magnetization 7.5195780
augmentation part 199.9820895 magnetization 6.4073885
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.522125 electrons x Angstroem
Tr[quadrupol] -14408.419331
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007975 eV
added-field ion interaction -34.029288 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41618E+00 rms(broyden)= 0.41617E+00
rms(prec ) = 0.42415E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2652
17.0896 2.0012 2.0012 1.9947 1.7552 1.7552 1.1292 1.1292 0.7691 0.7691
0.5682 0.5682 0.5802 0.5802 0.5338 0.5338 0.1209 0.3198 0.3184 0.3184
0.2841 0.2841 0.2535 0.2422 0.2072 0.1955 0.1955 0.1532 0.0400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.61504028
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403472.67343474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.49119460
PAW double counting = 61603.94723248 -59981.19547297
entropy T*S EENTRO = 0.01549893
eigenvalues EBANDS = -2264.43116540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.11902924 eV
energy without entropy = -415.13452817 energy(sigma->0) = -415.12419555
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10561
total energy-change (2. order) :-0.2894772E+00 (-0.4739575E-03)
number of electron 674.0000010 magnetization 7.1965310
augmentation part 199.9937668 magnetization 6.1723429
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.510035 electrons x Angstroem
Tr[quadrupol] -14408.143377
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007610 eV
added-field ion interaction -39.328327 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37354E+00 rms(broyden)= 0.37354E+00
rms(prec ) = 0.38219E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2429
17.1224 2.0031 2.0031 1.9774 1.7808 1.7808 1.1253 1.1253 0.7528 0.7528
0.5681 0.5681 0.5919 0.5919 0.4978 0.4978 0.3384 0.3384 0.1209 0.3204
0.3204 0.3169 0.2728 0.2728 0.2545 0.2414 0.2072 0.1957 0.1957 0.1532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.31636598
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403469.52538887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.16721128
PAW double counting = 61603.78373706 -59981.11257639
entropy T*S EENTRO = 0.01726863
eigenvalues EBANDS = -2262.16720172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40850645 eV
energy without entropy = -415.42577507 energy(sigma->0) = -415.41426266
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10367
total energy-change (2. order) :-0.8755680E-01 (-0.3255543E-03)
number of electron 674.0000010 magnetization 5.8634701
augmentation part 200.0071421 magnetization 4.8747467
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.489548 electrons x Angstroem
Tr[quadrupol] -14407.815291
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007011 eV
added-field ion interaction -40.669874 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34831E+00 rms(broyden)= 0.34831E+00
rms(prec ) = 0.35611E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3213
18.8685 2.0974 2.0974 1.8731 1.6907 1.6907 1.2437 1.2437 1.0878 1.0878
0.5684 0.5684 0.6755 0.6755 0.6695 0.6695 0.5179 0.5179 0.1209 0.3434
0.3434 0.3062 0.2896 0.2896 0.2497 0.2449 0.2072 0.1532 0.1959 0.1959
0.1771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.97541866
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403462.46731010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.04671770
PAW double counting = 61612.35946852 -59989.80696769
entropy T*S EENTRO = 0.01737745
eigenvalues EBANDS = -2267.73284537
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.49606325 eV
energy without entropy = -415.51344070 energy(sigma->0) = -415.50185573
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13912
total energy-change (2. order) :-0.2688240E+00 (-0.2511881E-02)
number of electron 674.0000010 magnetization 3.8782628
augmentation part 200.0595737 magnetization 3.0067349
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.450217 electrons x Angstroem
Tr[quadrupol] -14407.120955
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005930 eV
added-field ion interaction -37.402435 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25716E+00 rms(broyden)= 0.25716E+00
rms(prec ) = 0.26607E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3990
21.5120 2.3907 2.3907 1.7554 1.7554 1.7176 1.3351 1.3351 1.0808 1.0808
0.7123 0.7123 0.5684 0.5684 0.6681 0.6681 0.5401 0.5401 0.1209 0.3590
0.3590 0.3089 0.3089 0.2963 0.2650 0.2470 0.2461 0.2072 0.1959 0.1959
0.1532 0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.24393915
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403433.88686237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.62684154
PAW double counting = 61640.99231174 -60018.89918761
entropy T*S EENTRO = 0.01338347
eigenvalues EBANDS = -2298.96739079
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.76488729 eV
energy without entropy = -415.77827077 energy(sigma->0) = -415.76934845
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13729
total energy-change (2. order) :-0.1315776E+00 (-0.2221716E-02)
number of electron 674.0000010 magnetization 3.1841761
augmentation part 200.1111663 magnetization 2.5804546
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.426667 electrons x Angstroem
Tr[quadrupol] -14406.995935
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005326 eV
added-field ion interaction -34.172926 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16575E+00 rms(broyden)= 0.16575E+00
rms(prec ) = 0.17751E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4113
22.0229 2.7072 2.7072 1.8691 1.8691 1.3397 1.3397 1.5149 1.0845 1.0845
0.7807 0.7807 0.5685 0.5685 0.5983 0.5983 0.6114 0.6114 0.5106 0.1209
0.3538 0.3499 0.3146 0.2956 0.2956 0.2525 0.2525 0.2441 0.2072 0.1959
0.1959 0.1532 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.47405226
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403412.91936121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.33282581
PAW double counting = 61648.13853248 -60026.37028171
entropy T*S EENTRO = 0.00525948
eigenvalues EBANDS = -2322.66956954
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.89646485 eV
energy without entropy = -415.90172433 energy(sigma->0) = -415.89821801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12212
total energy-change (2. order) :-0.1424137E+00 (-0.9721797E-03)
number of electron 674.0000010 magnetization 2.7347328
augmentation part 200.1358314 magnetization 2.2623682
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.378129 electrons x Angstroem
Tr[quadrupol] -14406.564450
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004183 eV
added-field ion interaction -26.900792 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12920E+00 rms(broyden)= 0.12920E+00
rms(prec ) = 0.14342E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4074
22.0599 3.0174 3.0174 1.9243 1.9243 1.3495 1.3495 1.3935 1.0743 1.0743
0.8415 0.8415 0.5685 0.5685 0.6497 0.6497 0.5908 0.5908 0.5706 0.1209
0.3966 0.3513 0.3513 0.3065 0.2976 0.2976 0.2551 0.2482 0.2455 0.2072
0.1959 0.1959 0.1532 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.74732879
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403390.28724704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.06968360
PAW double counting = 61666.05531022 -60044.54405374
entropy T*S EENTRO = 0.00279891
eigenvalues EBANDS = -2352.19477684
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03887851 eV
energy without entropy = -416.04167742 energy(sigma->0) = -416.03981148
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12593
total energy-change (2. order) :-0.1977877E+00 (-0.1302745E-02)
number of electron 674.0000010 magnetization 2.0973131
augmentation part 200.1592320 magnetization 1.7264091
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.298927 electrons x Angstroem
Tr[quadrupol] -14405.557278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002614 eV
added-field ion interaction -20.374330 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91849E-01 rms(broyden)= 0.91846E-01
rms(prec ) = 0.99762E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4153
22.5351 3.1692 3.1692 1.9065 1.9065 1.3613 1.3613 1.4836 1.1337 1.1337
0.9370 0.9370 0.5685 0.5685 0.6906 0.6906 0.6019 0.6019 0.5400 0.5400
0.1209 0.3549 0.3549 0.3137 0.3032 0.2916 0.2916 0.2498 0.2498 0.2444
0.1532 0.2072 0.1959 0.1959 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.27535977
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403357.99839019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.74012804
PAW double counting = 61689.40971293 -60068.15157826
entropy T*S EENTRO = 0.00098325
eigenvalues EBANDS = -2390.62495932
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.23666619 eV
energy without entropy = -416.23764944 energy(sigma->0) = -416.23699394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11866
total energy-change (2. order) :-0.1263359E+00 (-0.7629999E-03)
number of electron 674.0000010 magnetization 1.5690266
augmentation part 200.1760009 magnetization 1.3248300
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.246543 electrons x Angstroem
Tr[quadrupol] -14404.701981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001778 eV
added-field ion interaction -15.332790 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74508E-01 rms(broyden)= 0.74506E-01
rms(prec ) = 0.78833E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4055
22.9181 3.2115 3.2115 1.8152 1.7727 1.7727 1.3677 1.3677 1.1525 1.1525
1.0004 1.0004 0.5685 0.5685 0.6977 0.6977 0.6004 0.6004 0.5548 0.5548
0.1209 0.3592 0.3502 0.3502 0.3156 0.2962 0.2962 0.2649 0.2496 0.2449
0.2406 0.1532 0.2072 0.1959 0.1959 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.31773554
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403330.54381516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51491892
PAW double counting = 61687.90967692 -60066.65839277
entropy T*S EENTRO = -0.00055044
eigenvalues EBANDS = -2423.01465266
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36300206 eV
energy without entropy = -416.36245161 energy(sigma->0) = -416.36281858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11006
total energy-change (2. order) :-0.7660549E-01 (-0.3745355E-03)
number of electron 674.0000010 magnetization 1.0565020
augmentation part 200.1822678 magnetization 0.9098155
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.217928 electrons x Angstroem
Tr[quadrupol] -14404.199023
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001389 eV
added-field ion interaction -12.902935 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63159E-01 rms(broyden)= 0.63158E-01
rms(prec ) = 0.69005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4036
23.2714 3.3434 3.3434 2.1560 1.7011 1.7011 1.3720 1.3720 1.0676 1.0676
1.1009 1.1009 0.5685 0.5685 0.6862 0.6862 0.6826 0.6263 0.6263 0.4874
0.4874 0.1209 0.3608 0.3608 0.3218 0.2985 0.2985 0.2882 0.2501 0.2501
0.2446 0.1532 0.2072 0.1721 0.1956 0.1956 0.1965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.74797886
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403315.36961050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38826766
PAW double counting = 61677.88931375 -60056.54816417
entropy T*S EENTRO = -0.00097245
eigenvalues EBANDS = -2440.65849827
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43960754 eV
energy without entropy = -416.43863509 energy(sigma->0) = -416.43928339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11189
total energy-change (2. order) :-0.6908222E-01 (-0.3870394E-03)
number of electron 674.0000010 magnetization 0.2299476
augmentation part 200.1875429 magnetization 0.1752143
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.183452 electrons x Angstroem
Tr[quadrupol] -14403.613363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000985 eV
added-field ion interaction -10.314341 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53524E-01 rms(broyden)= 0.53523E-01
rms(prec ) = 0.59999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4132
23.6157 3.5960 3.5960 2.3262 1.7633 1.7633 1.3720 1.3720 1.1291 1.1291
1.0566 0.9765 0.9765 0.5685 0.5685 0.6687 0.6687 0.6396 0.6396 0.5221
0.5221 0.1209 0.3841 0.3563 0.3563 0.3071 0.2979 0.2979 0.2745 0.2488
0.2488 0.2442 0.2072 0.1959 0.1959 0.1532 0.1721 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.33697785
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403299.18144861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26924201
PAW double counting = 61671.86163901 -60050.45216914
entropy T*S EENTRO = -0.00151049
eigenvalues EBANDS = -2459.45349797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50868977 eV
energy without entropy = -416.50717928 energy(sigma->0) = -416.50818627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12699
total energy-change (2. order) :-0.9922267E-01 (-0.1215092E-02)
number of electron 674.0000010 magnetization -0.0635639
augmentation part 200.1967615 magnetization 0.0233914
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.102466 electrons x Angstroem
Tr[quadrupol] -14402.206693
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000307 eV
added-field ion interaction -5.455331 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41650E-01 rms(broyden)= 0.41648E-01
rms(prec ) = 0.45539E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4250
23.7331 4.2684 2.9308 2.9308 1.7819 1.7819 1.3706 1.3706 1.4371 1.1741
1.1741 0.9680 0.9680 0.5685 0.5685 0.7093 0.7093 0.6580 0.6580 0.5963
0.5228 0.5228 0.1209 0.3625 0.3625 0.3252 0.3100 0.2958 0.2958 0.2687
0.2479 0.2479 0.2441 0.2072 0.1959 0.1959 0.1532 0.1721 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.19666517
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403264.10824591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07491672
PAW double counting = 61673.47375240 -60052.02360699
entropy T*S EENTRO = -0.00133170
eigenvalues EBANDS = -2499.33213973
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60791244 eV
energy without entropy = -416.60658074 energy(sigma->0) = -416.60746854
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12124
total energy-change (2. order) :-0.8917710E-01 (-0.7977642E-03)
number of electron 674.0000010 magnetization 0.0745002
augmentation part 200.2048171 magnetization 0.1997573
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.042933 electrons x Angstroem
Tr[quadrupol] -14400.944069
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000054 eV
added-field ion interaction -2.029575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43642E-01 rms(broyden)= 0.43640E-01
rms(prec ) = 0.45517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4355
23.5595 5.5627 2.8833 2.8833 1.8552 1.7471 1.7471 1.3714 1.3714 1.0797
1.0797 1.0281 1.0281 0.7559 0.7559 0.5685 0.5685 0.6645 0.6645 0.6371
0.5128 0.5128 0.1209 0.3976 0.3976 0.3379 0.3379 0.3045 0.2949 0.2949
0.2648 0.2482 0.2482 0.2439 0.2072 0.1959 0.1959 0.1532 0.1721 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.62267448
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403234.89828394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92245735
PAW double counting = 61686.57898840 -60065.18715604
entropy T*S EENTRO = -0.00105638
eigenvalues EBANDS = -2531.84679099
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69708954 eV
energy without entropy = -416.69603316 energy(sigma->0) = -416.69673741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11424
total energy-change (2. order) :-0.3031211E-01 (-0.4259096E-03)
number of electron 674.0000010 magnetization 0.2149444
augmentation part 200.2056009 magnetization 0.2858597
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.017850 electrons x Angstroem
Tr[quadrupol] -14400.207979
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction -0.790543 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39960E-01 rms(broyden)= 0.39960E-01
rms(prec ) = 0.42441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4421
23.3899 6.2994 3.0910 3.0910 1.9520 1.7050 1.7050 1.3722 1.3722 1.0906
1.0906 1.0047 1.0047 0.8867 0.8867 0.5685 0.5685 0.6632 0.6632 0.5663
0.5663 0.5568 0.5568 0.1209 0.3671 0.3525 0.3525 0.3060 0.2969 0.2969
0.2900 0.2621 0.2479 0.2479 0.2437 0.2072 0.1959 0.1959 0.1532 0.1721
0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.86175079
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403220.42209515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87394012
PAW double counting = 61695.20118989 -60073.83764544
entropy T*S EENTRO = -0.00139711
eigenvalues EBANDS = -2547.51522235
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72740165 eV
energy without entropy = -416.72600454 energy(sigma->0) = -416.72693595
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11294
total energy-change (2. order) :-0.4135490E-01 (-0.3105396E-03)
number of electron 674.0000010 magnetization 0.0908621
augmentation part 200.2027354 magnetization 0.1000547
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.019843 electrons x Angstroem
Tr[quadrupol] -14399.925581
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction -0.819625 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31226E-01 rms(broyden)= 0.31226E-01
rms(prec ) = 0.33407E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4593
23.3752 7.5034 3.1805 3.1805 1.9152 1.6608 1.6608 1.3721 1.3721 1.2232
1.2232 1.0390 1.0390 0.9320 0.9320 0.5685 0.5685 0.6695 0.6695 0.6035
0.6035 0.5531 0.5531 0.4477 0.1209 0.3676 0.3676 0.3266 0.3077 0.2961
0.2961 0.2758 0.2545 0.2511 0.2462 0.2436 0.2072 0.1959 0.1959 0.1532
0.1721 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.83266674
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403216.65710074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83412908
PAW double counting = 61694.31370669 -60072.93241991
entropy T*S EENTRO = -0.00149488
eigenvalues EBANDS = -2551.27032109
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76875654 eV
energy without entropy = -416.76726166 energy(sigma->0) = -416.76825825
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11433
total energy-change (2. order) :-0.6690902E-01 (-0.2782101E-03)
number of electron 674.0000010 magnetization -0.1121369
augmentation part 200.2024864 magnetization -0.1014647
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.024671 electrons x Angstroem
Tr[quadrupol] -14399.735714
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000018 eV
added-field ion interaction -0.945439 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25609E-01 rms(broyden)= 0.25609E-01
rms(prec ) = 0.28004E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4885
23.4093 9.0478 3.2873 3.2873 1.8005 1.8005 1.6281 1.6281 1.3722 1.3722
1.1198 1.0588 1.0588 0.9484 0.9484 0.5685 0.5685 0.6647 0.6647 0.6443
0.6290 0.6290 0.5422 0.5422 0.1209 0.3728 0.3728 0.3520 0.3208 0.3088
0.2950 0.2950 0.2688 0.2485 0.2485 0.2473 0.2430 0.2072 0.1959 0.1959
0.1532 0.1721 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.70684707
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403213.64714470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76188158
PAW double counting = 61691.85141150 -60070.47555724
entropy T*S EENTRO = -0.00163524
eigenvalues EBANDS = -2554.14354611
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83566557 eV
energy without entropy = -416.83403032 energy(sigma->0) = -416.83512048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11422
total energy-change (2. order) :-0.6126818E-01 (-0.1997939E-03)
number of electron 674.0000010 magnetization -0.1090018
augmentation part 200.2001312 magnetization -0.0646710
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.036520 electrons x Angstroem
Tr[quadrupol] -14399.662563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000039 eV
added-field ion interaction -1.399519 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20944E-01 rms(broyden)= 0.20943E-01
rms(prec ) = 0.22651E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4898
23.2834 9.7978 3.3013 3.3013 1.8908 1.8908 1.6500 1.6500 1.3721 1.3721
1.0790 1.0790 1.1200 0.9679 0.9679 0.7990 0.5685 0.5685 0.6653 0.6653
0.5830 0.5830 0.6014 0.5105 0.5105 0.1209 0.3729 0.3729 0.3401 0.3225
0.3062 0.2956 0.2956 0.1532 0.2687 0.2490 0.2490 0.2455 0.2432 0.2072
0.1959 0.1959 0.1721 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.25274577
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403213.19674725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70923543
PAW double counting = 61687.36436605 -60065.96336653
entropy T*S EENTRO = -0.00150392
eigenvalues EBANDS = -2554.17374089
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89693375 eV
energy without entropy = -416.89542983 energy(sigma->0) = -416.89643244
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10722
total energy-change (2. order) :-0.2026946E-01 (-0.5503392E-04)
number of electron 674.0000010 magnetization -0.0830089
augmentation part 200.1966452 magnetization -0.0380689
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.046565 electrons x Angstroem
Tr[quadrupol] -14399.709407
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000063 eV
added-field ion interaction -1.784477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15202E-01 rms(broyden)= 0.15202E-01
rms(prec ) = 0.16398E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5058
23.5716 9.4520 2.8303 2.0731 2.0731 1.4169 1.4169 1.6602 1.6602 1.3623
1.1013 0.9185 0.9185 0.7318 0.7318 0.6649 0.6649 0.5540 0.4905 0.4905
0.4773 0.4151 0.4151 0.3672 0.3359 0.3150 0.2989 0.2989 0.1564 0.1671
0.1778 0.1721 0.2048 0.1957 0.1957 0.2682 0.2497 0.2479 0.2468 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.86776306
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403215.52389003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70549811
PAW double counting = 61686.08751923 -60064.66532896
entropy T*S EENTRO = -0.00139793
eigenvalues EBANDS = -2551.49944426
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91720321 eV
energy without entropy = -416.91580528 energy(sigma->0) = -416.91673723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11721
total energy-change (2. order) :-0.5828721E-02 (-0.9039534E-04)
number of electron 674.0000010 magnetization -0.1119011
augmentation part 200.1923939 magnetization -0.0744760
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.075870 electrons x Angstroem
Tr[quadrupol] -14399.986499
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000168 eV
added-field ion interaction -3.133879 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10633E-01 rms(broyden)= 0.10631E-01
rms(prec ) = 0.12166E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5079
23.5940 10.0894 2.8448 2.1077 2.1077 1.4137 1.4137 1.6868 1.6868 1.2895
1.2895 0.9420 0.9420 0.8062 0.8062 0.6659 0.6659 0.4969 0.4969 0.5322
0.5322 0.4740 0.4089 0.4089 0.3548 0.3300 0.3125 0.2989 0.2989 0.1563
0.1671 0.1721 0.1778 0.2047 0.1957 0.1957 0.2679 0.2497 0.2475 0.2470
0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.51825641
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403223.58542528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72822311
PAW double counting = 61683.23456085 -60061.79493054
entropy T*S EENTRO = -0.00136106
eigenvalues EBANDS = -2542.13443301
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92303193 eV
energy without entropy = -416.92167087 energy(sigma->0) = -416.92257824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10942
total energy-change (2. order) :-0.3715811E-01 (-0.4274857E-04)
number of electron 674.0000010 magnetization -0.1056105
augmentation part 200.1899868 magnetization -0.0637247
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.085737 electrons x Angstroem
Tr[quadrupol] -14400.027775
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000215 eV
added-field ion interaction -3.541430 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89292E-02 rms(broyden)= 0.89288E-02
rms(prec ) = 0.10387E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5332
23.6729 11.1974 2.8655 2.6692 1.4114 1.4114 1.7749 1.7749 1.6264 1.6264
1.3772 0.9398 0.9398 0.9615 0.7269 0.7269 0.6670 0.6670 0.5226 0.5226
0.5519 0.4595 0.4291 0.4291 0.3718 0.1564 0.1671 0.1784 0.1722 0.2051
0.1957 0.1957 0.3335 0.3251 0.2993 0.2993 0.2866 0.2679 0.2499 0.2478
0.2468 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.11065904
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403225.37166504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70163881
PAW double counting = 61683.98189654 -60062.54555877
entropy T*S EENTRO = -0.00137336
eigenvalues EBANDS = -2539.94786484
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96019004 eV
energy without entropy = -416.95881668 energy(sigma->0) = -416.95973225
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10897
total energy-change (2. order) :-0.2593380E-01 (-0.3516843E-04)
number of electron 674.0000010 magnetization -0.0921282
augmentation part 200.1878885 magnetization -0.0551500
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.093571 electrons x Angstroem
Tr[quadrupol] -14400.067323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000256 eV
added-field ion interaction -3.865016 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73201E-02 rms(broyden)= 0.73198E-02
rms(prec ) = 0.82074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5320
23.7121 11.6196 3.2370 2.7312 1.4126 1.4126 1.8280 1.8280 1.6477 1.6477
1.1510 1.1510 0.9401 0.9401 0.7700 0.7700 0.6682 0.6682 0.5463 0.5463
0.5465 0.4292 0.4292 0.4100 0.4100 0.3741 0.3404 0.1564 0.1670 0.1760
0.1722 0.2056 0.1957 0.1957 0.3147 0.3002 0.3002 0.2433 0.2499 0.2473
0.2469 0.2701 0.2665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.78703129
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403226.93363922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68395925
PAW double counting = 61684.32949855 -60062.89184247
entropy T*S EENTRO = -0.00140957
eigenvalues EBANDS = -2538.07179924
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98612384 eV
energy without entropy = -416.98471427 energy(sigma->0) = -416.98565398
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9355
total energy-change (2. order) :-0.7013773E-02 (-0.9902352E-05)
number of electron 674.0000010 magnetization -0.0880561
augmentation part 200.1874231 magnetization -0.0569691
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.100667 electrons x Angstroem
Tr[quadrupol] -14400.087941
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000296 eV
added-field ion interaction -5.059154 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57900E-02 rms(broyden)= 0.57898E-02
rms(prec ) = 0.65118E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5252
23.7327 11.7456 3.5817 2.7197 1.4058 1.4058 1.8617 1.8617 1.6845 1.6845
1.1499 1.1499 0.9545 0.9545 0.7982 0.7982 0.6616 0.6616 0.5961 0.5961
0.5471 0.4848 0.4848 0.4190 0.4190 0.3758 0.1564 0.1670 0.1722 0.1765
0.3444 0.1957 0.1957 0.2055 0.3311 0.3116 0.2995 0.2995 0.2679 0.2613
0.2433 0.2489 0.2489 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.59285316
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403228.71717661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68209451
PAW double counting = 61683.60066582 -60062.16034946
entropy T*S EENTRO = -0.00141539
eigenvalues EBANDS = -2535.10188721
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99313761 eV
energy without entropy = -416.99172221 energy(sigma->0) = -416.99266581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8242
total energy-change (2. order) :-0.2389803E-02 (-0.3935990E-05)
number of electron 674.0000010 magnetization -0.0339649
augmentation part 200.1878621 magnetization -0.0060855
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.105872 electrons x Angstroem
Tr[quadrupol] -14400.108221
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000328 eV
added-field ion interaction -5.952533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55272E-02 rms(broyden)= 0.55270E-02
rms(prec ) = 0.64379E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3198
14.0160 11.6791 2.8182 2.5556 2.0516 1.5185 1.5185 1.2338 1.2338 1.3855
1.0998 1.0998 0.8404 0.8404 0.6995 0.6300 0.6300 0.5532 0.4967 0.4766
0.4766 0.4117 0.3891 0.3569 0.1563 0.1563 0.3287 0.1677 0.1721 0.1957
0.2044 0.3025 0.3025 0.2926 0.2684 0.2373 0.2442 0.2538 0.2485 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.69944234
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403229.98296717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68162211
PAW double counting = 61682.67440122 -60061.23220077
entropy T*S EENTRO = -0.00141896
eigenvalues EBANDS = -2532.94648376
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99552741 eV
energy without entropy = -416.99410845 energy(sigma->0) = -416.99505442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8012
total energy-change (2. order) :-0.1768027E-02 (-0.4069669E-05)
number of electron 674.0000010 magnetization -0.0310252
augmentation part 200.1882881 magnetization -0.0164350
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.107851 electrons x Angstroem
Tr[quadrupol] -14400.112866
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000340 eV
added-field ion interaction -6.385573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28201E-02 rms(broyden)= 0.28199E-02
rms(prec ) = 0.33212E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3303
14.1616 11.7847 3.1511 2.5857 2.0546 1.7738 1.7738 1.2424 1.2424 1.3387
1.1024 1.1024 0.8832 0.8832 0.6838 0.6838 0.6142 0.6142 0.5297 0.5297
0.4614 0.4614 0.4050 0.3726 0.1534 0.1534 0.3554 0.1676 0.1722 0.3287
0.1957 0.2052 0.3059 0.2986 0.2785 0.2683 0.2372 0.2491 0.2491 0.2443
0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.26639065
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403230.56356595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68119475
PAW double counting = 61682.39264044 -60060.94703774
entropy T*S EENTRO = -0.00144902
eigenvalues EBANDS = -2531.93754614
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99729544 eV
energy without entropy = -416.99584642 energy(sigma->0) = -416.99681243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7258
total energy-change (2. order) :-0.1376547E-02 (-0.2324828E-05)
number of electron 674.0000010 magnetization -0.0246020
augmentation part 200.1885647 magnetization -0.0130023
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.112581 electrons x Angstroem
Tr[quadrupol] -14400.148764
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000371 eV
added-field ion interaction -7.001540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23192E-02 rms(broyden)= 0.23189E-02
rms(prec ) = 0.26928E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3329
14.1231 11.9866 3.5889 2.5586 2.0082 1.8720 1.8720 1.2693 1.2693 1.3182
1.0970 1.0970 0.9691 0.9691 0.7398 0.7398 0.6214 0.6214 0.5440 0.5440
0.4470 0.4470 0.4276 0.1529 0.1529 0.3777 0.3777 0.1676 0.1722 0.3501
0.3287 0.1957 0.2049 0.3031 0.2989 0.2760 0.2678 0.2378 0.2439 0.2492
0.2492 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.65039324
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403231.82184897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68145374
PAW double counting = 61681.97470075 -60060.53025818
entropy T*S EENTRO = -0.00145738
eigenvalues EBANDS = -2530.06373276
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99867199 eV
energy without entropy = -416.99721460 energy(sigma->0) = -416.99818619
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6712
total energy-change (2. order) :-0.8527387E-03 (-0.1222933E-05)
number of electron 674.0000010 magnetization -0.0186343
augmentation part 200.1884116 magnetization -0.0096952
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.115786 electrons x Angstroem
Tr[quadrupol] -14400.185845
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000392 eV
added-field ion interaction -7.200880 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17531E-02 rms(broyden)= 0.17528E-02
rms(prec ) = 0.19578E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3329
14.1241 12.1182 3.9039 2.5570 1.9590 1.7666 1.7666 1.2911 1.2911 1.4695
1.2709 1.0920 1.0920 0.9151 0.9151 0.7086 0.6258 0.6258 0.6213 0.5580
0.4747 0.4747 0.4881 0.1530 0.1530 0.3955 0.3821 0.3599 0.1676 0.1722
0.1958 0.2053 0.3332 0.3223 0.3005 0.2990 0.2739 0.2673 0.2368 0.2492
0.2492 0.2441 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.45103141
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403232.75186250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68239998
PAW double counting = 61682.05123161 -60060.60862168
entropy T*S EENTRO = -0.00146233
eigenvalues EBANDS = -2528.93431879
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99952472 eV
energy without entropy = -416.99806240 energy(sigma->0) = -416.99903728
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6800
total energy-change (2. order) :-0.7668089E-03 (-0.1154578E-05)
number of electron 674.0000010 magnetization -0.0150101
augmentation part 200.1883582 magnetization -0.0082201
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.118961 electrons x Angstroem
Tr[quadrupol] -14400.105807
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000414 eV
added-field ion interaction -9.527935 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15020E-02 rms(broyden)= 0.15016E-02
rms(prec ) = 0.17958E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3397
14.4799 11.9837 4.3627 2.5578 1.9986 1.9986 1.3113 1.3113 1.6387 1.6387
1.3105 1.1004 1.1004 0.9348 0.9348 0.7597 0.7251 0.6206 0.6206 0.4969
0.4969 0.5039 0.4696 0.1519 0.1519 0.4066 0.4066 0.3619 0.3619 0.1676
0.1721 0.1958 0.2051 0.3324 0.3169 0.2988 0.2971 0.2741 0.2672 0.2365
0.2492 0.2492 0.2440 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.12395481
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403233.42868223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68311186
PAW double counting = 61682.23274689 -60060.79092273
entropy T*S EENTRO = -0.00145655
eigenvalues EBANDS = -2525.93112118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00029153 eV
energy without entropy = -416.99883499 energy(sigma->0) = -416.99980602
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6287
total energy-change (2. order) :-0.4063820E-03 (-0.7144978E-06)
number of electron 674.0000010 magnetization -0.0081606
augmentation part 200.1883129 magnetization -0.0026963
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.120742 electrons x Angstroem
Tr[quadrupol] -14400.069452
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000426 eV
added-field ion interaction -10.751283 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10382E-02 rms(broyden)= 0.10378E-02
rms(prec ) = 0.10987E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2421
11.9205 8.6062 4.1992 2.1922 2.1922 1.8732 1.8732 1.4937 1.1249 1.1249
1.1626 1.1626 0.8349 0.8349 0.6968 0.6892 0.6031 0.6031 0.5698 0.4699
0.4699 0.1352 0.1469 0.4061 0.1676 0.1721 0.3688 0.1959 0.3359 0.3351
0.3221 0.3106 0.2847 0.2847 0.2718 0.2682 0.2428 0.2430 0.2475 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.90059401
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403233.90472430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68380896
PAW double counting = 61682.26533162 -60060.82353584
entropy T*S EENTRO = -0.00145531
eigenvalues EBANDS = -2524.23279464
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00069791 eV
energy without entropy = -416.99924260 energy(sigma->0) = -417.00021281
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5296
total energy-change (2. order) :-0.1893553E-03 (-0.3540857E-06)
number of electron 674.0000010 magnetization -0.0125615
augmentation part 200.1882356 magnetization -0.0092056
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.121539 electrons x Angstroem
Tr[quadrupol] -14400.060829
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000432 eV
added-field ion interaction -11.184898 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93105E-03 rms(broyden)= 0.93052E-03
rms(prec ) = 0.10338E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2277
11.9396 8.3146 4.1704 2.4298 2.0554 2.0245 2.0245 1.5224 1.1193 1.1193
1.1784 1.1784 0.8712 0.8712 0.7825 0.7062 0.6164 0.6164 0.6024 0.4673
0.4673 0.1011 0.4118 0.1502 0.1675 0.1721 0.1960 0.3689 0.3512 0.3413
0.3257 0.3198 0.3010 0.2794 0.2719 0.2700 0.2403 0.2424 0.2472 0.2509
0.2509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.46697358
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403234.17747109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68415485
PAW double counting = 61682.29569782 -60060.85390557
entropy T*S EENTRO = -0.00146180
eigenvalues EBANDS = -2523.52695265
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00088727 eV
energy without entropy = -416.99942547 energy(sigma->0) = -417.00040000
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4475
total energy-change (2. order) :-0.1191622E-03 (-0.1663042E-06)
number of electron 674.0000010 magnetization -0.0149935
augmentation part 200.1883085 magnetization -0.0110817
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.121866 electrons x Angstroem
Tr[quadrupol] -14400.065339
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000434 eV
added-field ion interaction -11.215008 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90695E-03 rms(broyden)= 0.90643E-03
rms(prec ) = 0.99484E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2200
12.1648 7.8999 4.1651 2.4177 2.0618 2.0618 2.0802 1.5262 1.3573 1.1868
1.1868 1.0386 1.0386 0.8314 0.8314 0.8119 0.5818 0.5818 0.6369 0.6369
0.4980 0.4556 0.1190 0.1481 0.3955 0.1675 0.1722 0.3680 0.1961 0.3404
0.3288 0.3288 0.3040 0.2816 0.2816 0.2306 0.2718 0.2692 0.2424 0.2515
0.2469 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.43686130
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403234.28425136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68386637
PAW double counting = 61682.22952680 -60060.78781307
entropy T*S EENTRO = -0.00146025
eigenvalues EBANDS = -2523.38981380
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00100643 eV
energy without entropy = -416.99954618 energy(sigma->0) = -417.00051968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5860
total energy-change (2. order) :-0.8799709E-04 (-0.2586475E-06)
number of electron 674.0000010 magnetization -0.0152600
augmentation part 200.1883766 magnetization -0.0108822
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.119356 electrons x Angstroem
Tr[quadrupol] -14400.392002
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000417 eV
added-field ion interaction -4.573978 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21858E-02 rms(broyden)= 0.21855E-02
rms(prec ) = 0.31294E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2214
12.0135 8.0443 5.1352 2.4301 2.0984 1.9740 1.7496 1.7496 1.4353 1.1119
1.1119 1.0979 1.0979 0.8566 0.8566 0.8144 0.6719 0.6719 0.5886 0.5886
0.0013 0.5035 0.4780 0.4261 0.1488 0.3887 0.1674 0.1722 0.3679 0.1960
0.3407 0.3237 0.3086 0.2270 0.3000 0.2816 0.2816 0.2678 0.2620 0.2389
0.2514 0.2438 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.07790876
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403234.26478781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68350340
PAW double counting = 61682.20041180 -60060.75850559
entropy T*S EENTRO = -0.00145441
eigenvalues EBANDS = -2530.05024816
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00109443 eV
energy without entropy = -416.99964002 energy(sigma->0) = -417.00060963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3773
total energy-change (2. order) :-0.1157553E-04 (-0.8170796E-07)
number of electron 674.0000010 magnetization -0.0077195
augmentation part 200.1883958 magnetization -0.0032810
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.118087 electrons x Angstroem
Tr[quadrupol] -14400.555118
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000408 eV
added-field ion interaction -1.354387 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32940E-02 rms(broyden)= 0.32938E-02
rms(prec ) = 0.48079E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2314
11.9447 8.1787 5.4496 2.6800 2.3273 1.8607 1.8607 1.7674 1.7674 1.0985
1.0985 1.1496 1.1496 0.8636 0.8636 0.8462 0.0043 0.5955 0.5955 0.6675
0.6675 0.4828 0.4828 0.1467 0.4253 0.1674 0.1721 0.3750 0.3750 0.3720
0.1957 0.2191 0.3152 0.3152 0.3173 0.2949 0.3008 0.2774 0.2665 0.2665
0.2392 0.2470 0.2470 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.29750914
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403234.27605629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68352460
PAW double counting = 61682.19976704 -60060.75789289
entropy T*S EENTRO = -0.00145157
eigenvalues EBANDS = -2533.25858361
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00110600 eV
energy without entropy = -416.99965443 energy(sigma->0) = -417.00062215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3857
total energy-change (2. order) :-0.4624786E-04 (-0.9503412E-07)
number of electron 674.0000010 magnetization -0.0059898
augmentation part 200.1883239 magnetization -0.0035524
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.118721 electrons x Angstroem
Tr[quadrupol] -14400.614842
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000412 eV
added-field ion interaction -0.299005 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27980E-02 rms(broyden)= 0.27978E-02
rms(prec ) = 0.41372E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1637
11.5788 6.6862 4.0561 2.9347 1.9317 1.9317 1.4531 1.3486 1.3486 1.1031
1.1031 0.7662 0.7662 0.6667 0.6667 0.7399 0.7399 0.0030 0.5190 0.4576
0.4576 0.4075 0.4075 0.4023 0.3680 0.1721 0.1673 0.1957 0.2081 0.2081
0.3288 0.3191 0.3042 0.2821 0.2350 0.2719 0.2678 0.2537 0.2454 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.35288633
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403234.39064508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68371155
PAW double counting = 61682.24624813 -60060.80423438
entropy T*S EENTRO = -0.00145438
eigenvalues EBANDS = -2534.19974200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00115225 eV
energy without entropy = -416.99969788 energy(sigma->0) = -417.00066746
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.3877295E-04 (-0.3757797E-07)
number of electron 674.0000010 magnetization -0.0046804
augmentation part 200.1882704 magnetization -0.0027468
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.119630 electrons x Angstroem
Tr[quadrupol] -14400.635703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000419 eV
added-field ion interaction 0.055637 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17986E-02 rms(broyden)= 0.17983E-02
rms(prec ) = 0.26503E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1654
11.6414 6.8581 4.2731 3.0013 1.8988 1.8988 1.5526 1.3324 1.3324 1.1209
1.1209 0.8045 0.8045 0.7143 0.7143 0.6473 0.6473 0.5485 0.5485 0.0038
0.5169 0.4368 0.4368 0.4037 0.3665 0.3665 0.3712 0.1720 0.1673 0.1963
0.2062 0.3137 0.3043 0.2907 0.2740 0.2704 0.2324 0.2554 0.2469 0.2469
0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.70752186
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403234.42914538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68376757
PAW double counting = 61682.26556584 -60060.82361558
entropy T*S EENTRO = -0.00145843
eigenvalues EBANDS = -2534.51590450
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00119103 eV
energy without entropy = -416.99973260 energy(sigma->0) = -417.00070488
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4116
total energy-change (2. order) :-0.2989886E-04 (-0.8572259E-07)
number of electron 674.0000010 magnetization -0.0002200
augmentation part 200.1882402 magnetization 0.0013085
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.120484 electrons x Angstroem
Tr[quadrupol] -14400.642163
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000425 eV
added-field ion interaction 0.056034 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13186E-02 rms(broyden)= 0.13182E-02
rms(prec ) = 0.19256E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1607
11.5910 7.1131 4.1695 2.9969 2.0094 1.7737 1.6848 1.3773 1.3773 1.0727
1.0727 0.9976 0.8296 0.6571 0.6571 0.7227 0.7227 0.6950 0.0035 0.5316
0.5316 0.5186 0.4091 0.4091 0.3735 0.3735 0.3664 0.1720 0.1673 0.1904
0.1966 0.3188 0.3188 0.3053 0.2322 0.2814 0.2692 0.2692 0.2548 0.2473
0.2473 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.70791333
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403234.53838804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68391643
PAW double counting = 61682.24536846 -60060.80341402
entropy T*S EENTRO = -0.00145753
eigenvalues EBANDS = -2534.40723713
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00122092 eV
energy without entropy = -416.99976339 energy(sigma->0) = -417.00073508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4862
total energy-change (2. order) :-0.3909545E-04 (-0.1233506E-06)
number of electron 674.0000010 magnetization -0.0003438
augmentation part 200.1882318 magnetization 0.0001940
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.121471 electrons x Angstroem
Tr[quadrupol] -14400.626284
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000432 eV
added-field ion interaction -0.305930 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41934E-03 rms(broyden)= 0.41814E-03
rms(prec ) = 0.58871E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1538
11.5875 7.0709 4.1743 3.0391 2.1053 1.8340 1.6665 1.4006 1.4006 1.0763
1.0763 1.1113 0.7678 0.7678 0.8247 0.7127 0.7127 0.6950 0.0042 0.5502
0.4771 0.4771 0.5061 0.4158 0.4158 0.3812 0.3660 0.3494 0.1720 0.1673
0.1936 0.1936 0.3121 0.2967 0.2967 0.2781 0.2676 0.2362 0.2362 0.2549
0.2468 0.2468 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.34594208
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403234.58754251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68405010
PAW double counting = 61682.28034252 -60060.83838182
entropy T*S EENTRO = -0.00146206
eigenvalues EBANDS = -2533.99628591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00126002 eV
energy without entropy = -416.99979796 energy(sigma->0) = -417.00077267
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3040
total energy-change (2. order) :-0.4198464E-04 (-0.3215493E-07)
number of electron 674.0000010 magnetization -0.0004565
augmentation part 200.1882095 magnetization -0.0000266
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.122082 electrons x Angstroem
Tr[quadrupol] -14400.609503
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000436 eV
added-field ion interaction -0.671716 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21516E-03 rms(broyden)= 0.21288E-03
rms(prec ) = 0.29903E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1517
11.5864 7.0223 4.2513 3.0674 1.9908 1.9908 1.6675 1.3911 1.3911 1.2678
1.0873 1.0873 0.8871 0.8871 0.8214 0.6991 0.6991 0.0042 0.5582 0.5582
0.6457 0.5895 0.5263 0.4552 0.4282 0.3804 0.3738 0.3738 0.3486 0.1721
0.1673 0.1847 0.1957 0.3124 0.3033 0.2911 0.2303 0.2773 0.2680 0.2548
0.2415 0.2460 0.2460 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.98015197
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403234.60830185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68401366
PAW double counting = 61682.26905339 -60060.82708008
entropy T*S EENTRO = -0.00146307
eigenvalues EBANDS = -2533.60975360
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00130200 eV
energy without entropy = -416.99983893 energy(sigma->0) = -417.00081431
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3206
total energy-change (2. order) :-0.3779688E-04 (-0.4151785E-07)
number of electron 674.0000010 magnetization -0.0001817
augmentation part 200.1881955 magnetization 0.0001570
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.122619 electrons x Angstroem
Tr[quadrupol] -14400.592366
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000440 eV
added-field ion interaction -1.040521 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61350E-03 rms(broyden)= 0.61272E-03
rms(prec ) = 0.90948E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0946
10.6587 5.7767 3.4276 2.3610 1.8892 1.8892 1.6377 1.6377 1.2462 1.2462
0.9171 0.9171 0.7901 0.7901 0.0048 0.6413 0.6300 0.5125 0.5125 0.5142
0.1672 0.1726 0.1834 0.4133 0.4133 0.4016 0.4016 0.3620 0.3620 0.2250
0.2733 0.2733 0.2962 0.3125 0.2768 0.2684 0.2382 0.2431 0.2467 0.2528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.61134228
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403234.62548978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68398069
PAW double counting = 61682.26890142 -60060.82703416
entropy T*S EENTRO = -0.00146437
eigenvalues EBANDS = -2533.22365347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00133980 eV
energy without entropy = -416.99987544 energy(sigma->0) = -417.00085168
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3015
total energy-change (2. order) :-0.2998338E-04 (-0.3250637E-07)
number of electron 674.0000010 magnetization -0.0010170
augmentation part 200.1881772 magnetization -0.0007796
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.123141 electrons x Angstroem
Tr[quadrupol] -14400.575686
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000444 eV
added-field ion interaction -1.412357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95087E-03 rms(broyden)= 0.95037E-03
rms(prec ) = 0.14131E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1075
10.6621 5.8708 3.5398 2.4872 2.1720 1.8953 1.6765 1.6765 1.2463 1.2463
1.1891 0.9669 0.7672 0.7672 0.0057 0.6459 0.6459 0.6333 0.5268 0.5268
0.5069 0.4089 0.4089 0.3970 0.3970 0.1672 0.1725 0.1825 0.3558 0.3558
0.2267 0.3125 0.2927 0.2759 0.2759 0.2767 0.2692 0.2382 0.2408 0.2476
0.2528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.23950292
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403234.65786568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68400870
PAW double counting = 61682.27004184 -60060.82830088
entropy T*S EENTRO = -0.00146490
eigenvalues EBANDS = -2532.81936937
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00136978 eV
energy without entropy = -416.99990488 energy(sigma->0) = -417.00088148
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2880
total energy-change (2. order) :-0.3108153E-04 (-0.2575130E-07)
number of electron 674.0000010 magnetization -0.0009490
augmentation part 200.1881799 magnetization -0.0005719
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.123487 electrons x Angstroem
Tr[quadrupol] -14400.558163
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000446 eV
added-field ion interaction -1.784765 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11052E-02 rms(broyden)= 0.11048E-02
rms(prec ) = 0.16348E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1209
10.7147 5.8679 3.6714 2.7634 2.3306 1.8641 1.8641 1.7718 1.4870 1.2270
1.2270 0.9588 0.7628 0.7628 0.7513 0.0058 0.6745 0.6337 0.5271 0.5271
0.5441 0.1672 0.1725 0.1828 0.4404 0.4193 0.3870 0.3870 0.3711 0.3561
0.3561 0.3119 0.2269 0.2943 0.2717 0.2717 0.2376 0.2405 0.2472 0.2530
0.2769 0.2689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.86709271
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403234.67079846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68395184
PAW double counting = 61682.26832887 -60060.82667328
entropy T*S EENTRO = -0.00146560
eigenvalues EBANDS = -2532.43391454
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00140087 eV
energy without entropy = -416.99993527 energy(sigma->0) = -417.00091233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2741
total energy-change (2. order) :-0.2325777E-04 (-0.2026757E-07)
number of electron 674.0000010 magnetization -0.0004250
augmentation part 200.1881763 magnetization -0.0001062
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.123749 electrons x Angstroem
Tr[quadrupol] -14400.521322
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000448 eV
added-field ion interaction -2.526992 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11829E-02 rms(broyden)= 0.11825E-02
rms(prec ) = 0.17479E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1302
10.7434 5.9217 3.8080 3.1696 2.2916 1.9766 1.9766 1.6059 1.6059 1.2655
1.2655 0.9551 0.8828 0.7817 0.7817 0.0058 0.6411 0.6411 0.6440 0.5176
0.5176 0.5395 0.4178 0.4178 0.3947 0.3947 0.1672 0.1724 0.1830 0.3520
0.3520 0.2235 0.3175 0.3119 0.2717 0.2717 0.2878 0.2374 0.2403 0.2473
0.2525 0.2694 0.2769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.12486343
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403234.67699423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68393601
PAW double counting = 61682.27788936 -60060.83628259
entropy T*S EENTRO = -0.00146550
eigenvalues EBANDS = -2531.68544819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00142412 eV
energy without entropy = -416.99995862 energy(sigma->0) = -417.00093562
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2429
total energy-change (2. order) :-0.1389404E-04 (-0.9152401E-08)
number of electron 674.0000010 magnetization -0.0007403
augmentation part 200.1881696 magnetization -0.0005784
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.123918 electrons x Angstroem
Tr[quadrupol] -14400.503322
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000449 eV
added-field ion interaction -2.900168 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11439E-02 rms(broyden)= 0.11435E-02
rms(prec ) = 0.16921E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1419
10.7399 6.5096 3.8945 3.2752 2.3003 2.0032 2.0032 1.6441 1.6441 1.2926
1.2926 0.9885 0.9885 0.7826 0.7826 0.0058 0.6860 0.6860 0.6289 0.5354
0.5354 0.5577 0.4516 0.4267 0.3766 0.3766 0.3990 0.1672 0.1723 0.1831
0.3579 0.3579 0.2140 0.3152 0.3043 0.2777 0.2777 0.2376 0.2395 0.2474
0.2524 0.2859 0.2779 0.2697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.75168598
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403234.68680404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68396187
PAW double counting = 61682.27775098 -60060.83609775
entropy T*S EENTRO = -0.00146576
eigenvalues EBANDS = -2531.30254688
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00143802 eV
energy without entropy = -416.99997226 energy(sigma->0) = -417.00094943
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2321
total energy-change (2. order) :-0.9015479E-05 (-0.6862884E-08)
number of electron 674.0000010 magnetization -0.0007403
augmentation part 200.1881696 magnetization -0.0005784
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.123953 electrons x Angstroem
Tr[quadrupol] -14400.503603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000449 eV
added-field ion interaction -2.900994 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.75085985
Ewald energy TEWEN = 353320.16144427
-Hartree energ DENC = -403234.68590798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68395308
PAW double counting = 61682.27161886 -60060.82991914
entropy T*S EENTRO = -0.00146530
eigenvalues EBANDS = -2531.30266399
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00144703 eV
energy without entropy = -416.99998174 energy(sigma->0) = -417.00095860
--------------------------------------------------------------------------------------------------------
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 -73.8530 2 -73.8450 3 -73.8450 4 -73.8536 5 -73.8542
6 -73.8549 7 -73.8499 8 -73.8607 9 -73.8625 10 -73.8432
11 -73.8544 12 -73.8424 13 -73.8579 14 -73.8502 15 -73.8568
16 -73.8473 17 -74.3660 18 -74.3804 19 -74.3656 20 -74.3677
21 -74.3635 22 -74.3793 23 -74.3667 24 -74.3869 25 -74.3706
26 -74.3669 27 -74.3701 28 -74.3661 29 -74.3770 30 -74.3723
31 -74.3743 32 -74.3797 33 -74.4045 34 -74.3688 35 -74.3931
36 -74.3739 37 -74.3650 38 -74.3564 39 -74.3682 40 -74.3674
41 -74.3774 42 -74.3727 43 -74.3752 44 -74.3712 45 -74.3589
46 -74.3701 47 -74.3929 48 -74.3586 49 -73.8859 50 -73.8352
51 -73.8839 52 -73.8487 53 -73.9110 54 -73.8269 55 -73.8637
56 -73.8544 57 -73.8526 58 -73.8538 59 -73.8530 60 -73.8592
61 -73.8685 62 -73.9119 63 -73.8424 64 -73.8603 65 -40.0932
66 -39.7779 67 -39.7466 68 -40.1428 69 -77.0309 70 -76.3385
71 -76.2759 72 -76.2271 73 -94.7896
E-fermi : -0.2016 XC(G=0): -5.1363 alpha+bet : -5.3881
Fermi energy: -0.2015572112
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3077 1.00000
2 -21.2034 1.00000
3 -20.8744 1.00000
4 -20.5601 1.00000
5 -10.6018 1.00000
6 -9.8130 1.00000
7 -9.5177 1.00000
8 -8.7345 1.00000
9 -8.4399 1.00000
10 -7.9738 1.00000
11 -7.9702 1.00000
12 -7.9689 1.00000
13 -7.9651 1.00000
14 -7.9613 1.00000
15 -7.9571 1.00000
16 -7.3355 1.00000
17 -7.2812 1.00000
18 -7.0412 1.00000
19 -7.0383 1.00000
20 -7.0343 1.00000
21 -6.9051 1.00000
22 -6.8975 1.00000
23 -6.8932 1.00000
24 -6.8927 1.00000
25 -6.8901 1.00000
26 -6.8813 1.00000
27 -6.8738 1.00000
28 -6.8699 1.00000
29 -6.8677 1.00000
30 -6.7446 1.00000
31 -6.4936 1.00000
32 -6.4647 1.00000
33 -6.4360 1.00000
34 -6.4319 1.00000
35 -6.4302 1.00000
36 -6.1635 1.00000
37 -6.1476 1.00000
38 -6.1361 1.00000
39 -6.1341 1.00000
40 -6.1281 1.00000
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42 -6.1224 1.00000
43 -6.1218 1.00000
44 -6.1214 1.00000
45 -6.1192 1.00000
46 -6.1156 1.00000
47 -6.1146 1.00000
48 -6.1113 1.00000
49 -6.1089 1.00000
50 -6.1073 1.00000
51 -6.0432 1.00000
52 -6.0258 1.00000
53 -6.0201 1.00000
54 -5.9833 1.00000
55 -5.9657 1.00000
56 -5.9641 1.00000
57 -5.9619 1.00000
58 -5.9600 1.00000
59 -5.9564 1.00000
60 -5.8842 1.00000
61 -5.7976 1.00000
62 -5.7680 1.00000
63 -5.7650 1.00000
64 -5.7626 1.00000
65 -5.7562 1.00000
66 -5.7398 1.00000
67 -5.6508 1.00000
68 -5.6417 1.00000
69 -5.6391 1.00000
70 -5.6381 1.00000
71 -5.6345 1.00000
72 -5.6337 1.00000
73 -5.3337 1.00000
74 -5.2961 1.00000
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76 -5.2914 1.00000
77 -5.2892 1.00000
78 -5.2845 1.00000
79 -5.2477 1.00000
80 -5.2002 1.00000
81 -5.1948 1.00000
82 -5.1538 1.00000
83 -5.1446 1.00000
84 -5.1386 1.00000
85 -5.1290 1.00000
86 -5.1254 1.00000
87 -5.1230 1.00000
88 -5.1052 1.00000
89 -5.0937 1.00000
90 -5.0892 1.00000
91 -5.0861 1.00000
92 -5.0848 1.00000
93 -5.0828 1.00000
94 -5.0454 1.00000
95 -4.7073 1.00000
96 -4.6940 1.00000
97 -4.6807 1.00000
98 -4.6776 1.00000
99 -4.6735 1.00000
100 -4.6670 1.00000
101 -4.6380 1.00000
102 -4.6289 1.00000
103 -4.6250 1.00000
104 -4.6223 1.00000
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106 -4.6175 1.00000
107 -4.6164 1.00000
108 -4.6138 1.00000
109 -4.6117 1.00000
110 -4.6112 1.00000
111 -4.6036 1.00000
112 -4.5838 1.00000
113 -4.4992 1.00000
114 -4.4881 1.00000
115 -4.4841 1.00000
116 -4.4837 1.00000
117 -4.4806 1.00000
118 -4.4783 1.00000
119 -4.2940 1.00000
120 -4.2180 1.00000
121 -4.2014 1.00000
122 -4.1960 1.00000
123 -4.1922 1.00000
124 -4.1822 1.00000
125 -4.1783 1.00000
126 -4.1771 1.00000
127 -4.1718 1.00000
128 -4.1097 1.00000
129 -4.1045 1.00000
130 -4.0996 1.00000
131 -4.0765 1.00000
132 -4.0579 1.00000
133 -4.0465 1.00000
134 -4.0421 1.00000
135 -4.0358 1.00000
136 -4.0243 1.00000
137 -4.0227 1.00000
138 -4.0083 1.00000
139 -3.8938 1.00000
140 -3.8883 1.00000
141 -3.8876 1.00000
142 -3.8827 1.00000
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145 -3.8702 1.00000
146 -3.8694 1.00000
147 -3.8451 1.00000
148 -3.7599 1.00000
149 -3.7584 1.00000
150 -3.6654 1.00000
151 -3.6612 1.00000
152 -3.6546 1.00000
153 -3.6524 1.00000
154 -3.6463 1.00000
155 -3.6426 1.00000
156 -3.6015 1.00000
157 -3.5707 1.00000
158 -3.5663 1.00000
159 -3.5597 1.00000
160 -3.4397 1.00000
161 -3.4049 1.00000
162 -3.4016 1.00000
163 -3.3991 1.00000
164 -3.3942 1.00000
165 -3.3915 1.00000
166 -3.3841 1.00000
167 -3.3031 1.00000
168 -3.2993 1.00000
169 -3.2983 1.00000
170 -3.2925 1.00000
171 -3.2877 1.00000
172 -3.2787 1.00000
173 -3.2708 1.00000
174 -3.2455 1.00000
175 -3.2363 1.00000
176 -3.2267 1.00000
177 -3.2178 1.00000
178 -3.2119 1.00000
179 -3.2084 1.00000
180 -3.2052 1.00000
181 -3.2021 1.00000
182 -3.2014 1.00000
183 -3.1982 1.00000
184 -3.1955 1.00000
185 -3.1930 1.00000
186 -3.1899 1.00000
187 -3.1865 1.00000
188 -3.1852 1.00000
189 -3.1832 1.00000
190 -3.1818 1.00000
191 -3.1740 1.00000
192 -3.1725 1.00000
193 -3.1657 1.00000
194 -3.1327 1.00000
195 -3.0734 1.00000
196 -3.0611 1.00000
197 -3.0589 1.00000
198 -3.0533 1.00000
199 -3.0522 1.00000
200 -3.0297 1.00000
201 -3.0140 1.00000
202 -3.0075 1.00000
203 -2.9891 1.00000
204 -2.9870 1.00000
205 -2.9837 1.00000
206 -2.9555 1.00000
207 -2.9334 1.00000
208 -2.9148 1.00000
209 -2.9010 1.00000
210 -2.8985 1.00000
211 -2.8853 1.00000
212 -2.8768 1.00000
213 -2.8689 1.00000
214 -2.8623 1.00000
215 -2.8327 1.00000
216 -2.8286 1.00000
217 -2.6516 1.00000
218 -2.5221 1.00000
219 -2.5067 1.00000
220 -2.5012 1.00000
221 -2.4942 1.00000
222 -2.4917 1.00000
223 -2.4883 1.00000
224 -2.4865 1.00000
225 -2.4354 1.00000
226 -2.4295 1.00000
227 -2.4277 1.00000
228 -2.4251 1.00000
229 -2.4224 1.00000
230 -2.4189 1.00000
231 -2.3785 1.00000
232 -2.3718 1.00000
233 -2.3656 1.00000
234 -2.3143 1.00000
235 -2.3037 1.00000
236 -2.2729 1.00000
237 -2.2315 1.00000
238 -2.2264 1.00000
239 -2.2245 1.00000
240 -2.2191 1.00000
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0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
-0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000
0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
------------------------ 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) -37.72391
E6 (eV) : -19.9460
E8 (eV) : -17.7779
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65230 1353.65230 1353.65230
Ewald 388877.74943388305.88699************ -402.32868 -172.71957 47.84513
Hartree399113.73212398645.38709************ -269.27952 -169.78232 59.63119
E(xc) -2990.91163 -2991.20674 -3010.14641 -0.50180 -0.07657 -0.07385
Local ************************806207.41593 648.40344 338.18071 -110.07918
n-local 307.84726 307.34614 243.11331 0.46340 1.64103 0.12402
augment 3336.14218 3336.51429 3450.92691 0.67225 -0.33908 -0.39777
Kinetic 9859.29330 9853.81991 10173.13211 21.93569 2.70066 2.00219
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69699 -39.63703 -26.70985 0.02231 0.02321 -0.01985
-------------------------------------------------------------------------------------
Total -66.22727 -66.88375 3.65338 -0.61289 -0.37194 -0.96812
in kB -34.30950 -34.64960 1.89266 -0.31751 -0.19269 -0.50154
external pressure = -22.36 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
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.843E+00 -.120E+00 0.287E+04 0.826E+00 0.148E+00 -.287E+04 0.185E-01 -.290E-01 -.102E+01 0.715E-04 -.714E-04 -.220E-01
0.205E+00 -.119E+01 0.287E+04 -.194E+00 0.118E+01 -.287E+04 -.965E-02 0.113E-01 -.101E+01 0.115E-03 -.100E-03 -.221E-01
-.228E+00 -.101E+01 0.287E+04 0.248E+00 0.103E+01 -.287E+04 -.172E-01 -.115E-01 -.103E+01 0.123E-03 -.684E-04 -.219E-01
0.974E+00 -.227E+01 0.287E+04 -.968E+00 0.226E+01 -.287E+04 -.567E-02 0.108E-02 -.103E+01 0.485E-04 -.181E-04 -.223E-01
0.794E+00 0.183E+01 0.287E+04 -.801E+00 -.181E+01 -.287E+04 0.883E-02 -.230E-01 -.104E+01 -.530E-04 0.128E-03 -.219E-01
0.346E+00 0.118E+01 0.286E+04 -.339E+00 -.117E+01 -.286E+04 -.646E-02 -.120E-01 -.108E+01 0.130E-04 0.200E-03 -.224E-01
-.110E+01 0.247E+01 0.287E+04 0.110E+01 -.244E+01 -.287E+04 0.263E-02 -.331E-01 -.106E+01 0.148E-03 0.800E-04 -.220E-01
0.144E+01 0.783E+00 0.287E+04 -.143E+01 -.781E+00 -.287E+04 -.778E-02 -.195E-02 -.107E+01 -.598E-04 0.854E-04 -.222E-01
0.610E-01 -.222E+01 0.287E+04 -.594E-01 0.222E+01 -.286E+04 0.365E-04 -.923E-03 -.103E+01 -.966E-04 -.723E-04 -.225E-01
0.188E+00 -.134E+01 0.287E+04 -.211E+00 0.135E+01 -.287E+04 0.249E-01 -.207E-01 -.102E+01 -.130E-03 -.103E-03 -.219E-01
-.134E+01 -.103E+01 0.287E+04 0.133E+01 0.102E+01 -.287E+04 0.205E-01 0.586E-02 -.100E+01 -.675E-04 -.148E-03 -.223E-01
0.740E+00 -.195E+01 0.288E+04 -.735E+00 0.197E+01 -.288E+04 -.337E-02 -.184E-01 -.103E+01 -.656E-04 -.625E-04 -.219E-01
-.146E+01 0.167E+01 0.287E+04 0.146E+01 -.167E+01 -.287E+04 0.150E-03 0.321E-02 -.107E+01 0.528E-04 0.162E-04 -.223E-01
-.661E+00 0.185E+01 0.288E+04 0.674E+00 -.183E+01 -.287E+04 -.113E-01 -.266E-01 -.104E+01 0.699E-04 0.893E-04 -.219E-01
-.351E+00 0.134E+01 0.287E+04 0.355E+00 -.135E+01 -.287E+04 -.414E-02 0.933E-02 -.989E+00 -.712E-05 -.903E-04 -.223E-01
0.108E+01 0.115E+01 0.288E+04 -.109E+01 -.114E+01 -.288E+04 0.681E-02 -.192E-01 -.102E+01 -.161E-03 0.130E-03 -.218E-01
0.157E+00 -.230E+01 0.106E+04 -.161E+00 0.231E+01 -.106E+04 0.709E-02 -.112E-01 -.372E+00 -.837E-04 -.368E-03 -.736E-01
-.247E+01 0.363E+00 0.107E+04 0.247E+01 -.334E+00 -.107E+04 -.152E-02 -.280E-01 -.421E+00 -.768E-04 0.698E-04 -.733E-01
-.305E+01 -.317E+01 0.107E+04 0.306E+01 0.319E+01 -.107E+04 -.631E-02 -.162E-01 -.390E+00 -.333E-04 -.391E-03 -.731E-01
0.394E+01 0.750E+00 0.107E+04 -.392E+01 -.715E+00 -.107E+04 -.103E-01 -.360E-01 -.341E+00 -.138E-03 0.158E-03 -.735E-01
-.276E+00 0.132E+01 0.106E+04 0.280E+00 -.132E+01 -.106E+04 -.865E-03 0.678E-02 -.393E+00 0.625E-05 -.236E-03 -.738E-01
0.353E+01 0.456E+01 0.106E+04 -.346E+01 -.455E+01 -.106E+04 -.666E-01 -.134E-01 -.424E+00 -.777E-04 0.268E-03 -.738E-01
0.336E+00 -.246E+01 0.107E+04 -.316E+00 0.248E+01 -.106E+04 -.215E-01 -.828E-02 -.362E+00 0.668E-04 -.233E-03 -.736E-01
0.794E+00 0.284E+01 0.106E+04 -.737E+00 -.282E+01 -.106E+04 -.550E-01 -.220E-01 -.465E+00 -.133E-03 0.444E-03 -.738E-01
-.392E+01 0.402E+00 0.108E+04 0.390E+01 -.362E+00 -.108E+04 0.219E-01 -.416E-01 -.397E+00 0.189E-03 0.149E-03 -.730E-01
-.206E+00 -.620E+01 0.107E+04 0.206E+00 0.618E+01 -.107E+04 -.294E-02 0.126E-01 -.371E+00 0.204E-03 -.362E-03 -.732E-01
0.238E+01 0.819E+00 0.108E+04 -.239E+01 -.816E+00 -.108E+04 -.145E-03 -.537E-02 -.325E+00 0.206E-04 0.197E-03 -.733E-01
0.300E+01 -.539E+01 0.107E+04 -.301E+01 0.538E+01 -.107E+04 0.107E-01 0.114E-01 -.359E+00 -.898E-04 -.388E-03 -.736E-01
-.331E+01 0.447E+01 0.106E+04 0.329E+01 -.446E+01 -.106E+04 0.246E-01 -.419E-02 -.416E+00 0.376E-04 0.455E-03 -.736E-01
-.201E+00 0.800E+00 0.106E+04 0.182E+00 -.820E+00 -.106E+04 0.194E-01 0.206E-01 -.426E+00 -.641E-04 -.659E-04 -.738E-01
-.551E+00 0.632E+01 0.107E+04 0.517E+00 -.633E+01 -.107E+04 0.308E-01 0.451E-02 -.414E+00 0.173E-03 0.274E-03 -.736E-01
0.245E+00 -.300E+01 0.105E+04 -.248E+00 0.291E+01 -.105E+04 0.118E-03 0.925E-01 -.508E+00 -.129E-04 -.147E-04 -.740E-01
0.110E+02 0.182E+02 -.745E+03 -.110E+02 -.183E+02 0.745E+03 -.473E-01 -.113E-03 0.267E+00 0.393E-03 0.317E-03 -.739E-01
0.162E+02 -.569E+01 -.737E+03 -.162E+02 0.569E+01 0.737E+03 0.154E-01 -.254E-02 0.360E+00 -.409E-04 0.108E-03 -.744E-01
0.103E+02 0.958E+01 -.770E+03 -.103E+02 -.958E+01 0.770E+03 0.283E-01 -.587E-02 0.362E+00 -.374E-03 0.383E-03 -.740E-01
0.187E+01 -.395E+01 -.767E+03 -.189E+01 0.393E+01 0.767E+03 0.234E-01 0.235E-01 0.415E+00 -.552E-03 -.157E-04 -.738E-01
0.237E+01 0.150E+02 -.781E+03 -.235E+01 -.150E+02 0.781E+03 -.238E-01 0.179E-01 0.368E+00 0.134E-03 -.286E-04 -.732E-01
-.491E+01 -.568E+01 -.783E+03 0.491E+01 0.568E+01 0.783E+03 -.256E-02 0.574E-03 0.408E+00 -.396E-03 -.646E-03 -.732E-01
0.286E+01 0.588E+01 -.784E+03 -.286E+01 -.591E+01 0.784E+03 0.503E-02 0.395E-01 0.382E+00 0.729E-05 -.494E-03 -.734E-01
0.686E+01 -.613E+01 -.777E+03 -.684E+01 0.619E+01 0.777E+03 -.136E-01 -.602E-01 0.399E+00 -.185E-03 -.233E-03 -.735E-01
-.174E+02 -.783E+01 -.743E+03 0.174E+02 0.781E+01 0.743E+03 0.936E-02 0.285E-01 0.328E+00 -.276E-03 0.266E-04 -.732E-01
-.959E+01 0.159E+02 -.742E+03 0.966E+01 -.159E+02 0.742E+03 -.717E-01 -.138E-02 0.360E+00 0.435E-03 0.691E-03 -.734E-01
-.113E+01 -.944E+01 -.718E+03 0.113E+01 0.946E+01 0.717E+03 -.118E-01 -.372E-02 0.227E+00 0.860E-03 0.155E-03 -.738E-01
-.109E+02 0.669E+01 -.771E+03 0.109E+02 -.678E+01 0.771E+03 0.863E-03 0.790E-01 0.406E+00 -.465E-03 0.692E-03 -.734E-01
-.637E+01 -.171E+02 -.752E+03 0.636E+01 0.172E+02 0.752E+03 0.974E-02 -.878E-01 0.463E+00 0.256E-03 -.877E-03 -.733E-01
-.129E+01 -.198E+01 -.789E+03 0.127E+01 0.198E+01 0.789E+03 0.203E-01 0.727E-02 0.370E+00 -.164E-04 -.139E-03 -.733E-01
0.476E+01 -.201E+02 -.774E+03 -.476E+01 0.200E+02 0.774E+03 0.378E-02 0.816E-01 0.242E+00 0.319E-03 -.301E-03 -.733E-01
-.389E+01 0.685E+01 -.786E+03 0.390E+01 -.685E+01 0.786E+03 -.103E-01 -.259E-03 0.376E+00 -.129E-03 0.312E-03 -.731E-01
0.123E+02 0.600E+02 -.241E+04 -.126E+02 -.608E+02 0.241E+04 0.259E+00 0.762E+00 0.203E+01 0.115E-02 0.477E-03 -.236E-01
0.266E+02 0.606E+02 -.261E+04 -.266E+02 -.608E+02 0.261E+04 -.124E-01 0.184E+00 0.987E+00 0.302E-03 -.290E-03 -.220E-01
0.705E+02 0.540E+02 -.251E+04 -.710E+02 -.548E+02 0.251E+04 0.466E+00 0.814E+00 0.220E+01 0.105E-04 0.175E-04 -.233E-01
-.139E+02 0.654E+02 -.259E+04 0.139E+02 -.655E+02 0.259E+04 -.285E-01 0.753E-01 0.923E+00 0.171E-03 0.365E-03 -.221E-01
0.231E+02 -.829E+02 -.246E+04 -.228E+02 0.837E+02 0.246E+04 -.319E+00 -.829E+00 0.220E+01 0.899E-03 0.260E-03 -.233E-01
0.108E+02 -.245E+02 -.263E+04 -.109E+02 0.245E+02 0.263E+04 0.603E-01 -.622E-01 0.882E+00 -.435E-04 0.164E-03 -.219E-01
0.516E+02 -.271E+02 -.257E+04 -.520E+02 0.273E+02 0.257E+04 0.373E+00 -.232E+00 0.118E+01 -.480E-03 0.214E-03 -.234E-01
0.830E+01 0.872E+01 -.264E+04 -.832E+01 -.868E+01 0.264E+04 0.147E-01 -.450E-01 0.978E+00 -.186E-03 -.155E-03 -.221E-01
0.133E+02 0.177E+02 -.264E+04 -.134E+02 -.178E+02 0.264E+04 0.385E-01 0.108E+00 0.973E+00 -.110E-03 -.389E-03 -.220E-01
-.608E+00 0.122E+02 -.262E+04 0.533E+00 -.122E+02 0.262E+04 0.947E-01 0.221E-02 0.974E+00 -.852E-03 0.324E-03 -.225E-01
-.266E+02 0.183E+02 -.263E+04 0.266E+02 -.183E+02 0.263E+04 0.272E-01 0.513E-01 0.941E+00 -.367E-03 0.297E-03 -.220E-01
-.787E+02 0.241E+02 -.252E+04 0.791E+02 -.243E+02 0.252E+04 -.307E+00 0.202E+00 0.710E+00 -.324E-03 0.757E-03 -.232E-01
-.130E+02 -.228E+02 -.264E+04 0.131E+02 0.229E+02 0.263E+04 -.299E-01 -.203E-01 0.929E+00 -.237E-03 -.931E-03 -.224E-01
-.437E+02 -.827E+02 -.246E+04 0.441E+02 0.831E+02 0.246E+04 -.420E+00 -.320E+00 0.580E-01 0.479E-03 -.274E-03 -.246E-01
-.581E+01 -.520E+02 -.262E+04 0.585E+01 0.521E+02 0.262E+04 -.471E-01 -.965E-01 0.901E+00 0.468E-03 -.633E-03 -.222E-01
-.362E+02 -.283E+02 -.262E+04 0.362E+02 0.283E+02 0.261E+04 -.253E-01 -.198E-01 0.912E+00 -.936E-03 -.235E-03 -.227E-01
-.545E+02 0.626E+02 -.281E+03 0.574E+02 -.673E+02 0.282E+03 -.368E+01 0.579E+01 -.987E+00 0.836E-04 -.618E-04 0.192E-02
-.529E+02 -.546E+02 -.271E+03 0.561E+02 0.581E+02 0.268E+03 -.358E+01 -.373E+01 0.373E+01 0.877E-04 0.251E-04 0.153E-02
-.350E+02 0.297E+02 -.319E+03 0.421E+02 -.332E+02 0.322E+03 -.696E+01 0.351E+01 -.287E+01 0.173E-03 -.880E-04 0.205E-02
0.211E+02 -.916E+02 -.332E+03 -.216E+02 0.996E+02 0.335E+03 0.449E+00 -.785E+01 -.280E+01 -.234E-04 0.214E-03 0.209E-02
-.223E+02 -.855E+02 -.173E+04 -.122E+02 0.941E+02 0.174E+04 0.358E+02 -.945E+01 -.114E+02 0.373E-03 0.221E-03 0.114E-01
0.162E+03 -.635E+01 -.182E+04 -.193E+03 -.158E+02 0.180E+04 0.314E+02 0.221E+02 0.230E+02 -.172E-03 -.129E-03 0.120E-01
-.191E+03 0.275E+03 -.157E+04 0.212E+03 -.317E+03 0.156E+04 -.203E+02 0.422E+02 0.127E+02 0.263E-03 -.384E-03 0.125E-01
0.266E+03 0.479E+01 -.161E+04 -.315E+03 -.661E+01 0.161E+04 0.488E+02 0.223E+01 -.146E+01 -.198E-03 -.129E-03 0.130E-01
-.170E+03 -.186E+03 -.167E+04 0.173E+03 0.191E+03 0.168E+04 -.378E+01 -.541E+01 -.427E+01 0.244E-03 -.240E-05 0.128E-01
-----------------------------------------------------------------------------------------------
-.781E+02 -.499E+02 -.132E+02 0.171E-12 0.227E-12 -.796E-11 0.781E+02 0.499E+02 0.162E+02 0.738E-03 -.466E-03 -.300E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00218 6.36570 0.01866 0.001133 -0.001428 -0.011044
9.61879 8.76626 0.01640 0.001523 -0.001610 -0.007228
8.23227 6.36658 0.01685 0.002168 -0.000197 -0.008637
6.84442 8.76672 0.02493 -0.000140 -0.002376 -0.007537
12.38769 3.96434 0.01975 0.001602 -0.000427 -0.010095
11.00383 1.56215 0.03059 0.000327 -0.000411 -0.001900
9.61780 3.96407 0.02034 0.002339 -0.001518 -0.010034
2.68861 1.56561 0.02139 0.002838 0.000441 -0.004488
15.16049 8.76609 0.03051 0.001492 -0.000687 -0.007248
13.77237 6.36727 0.01603 0.001879 -0.001386 -0.005015
12.38760 8.76565 0.02321 0.002781 -0.001922 -0.003885
5.45919 6.36629 0.01484 0.002111 0.001672 -0.009706
8.23110 1.56246 0.02594 0.001958 -0.002317 -0.005915
6.84659 3.96357 0.01851 0.002014 -0.001619 -0.016523
5.46009 1.56294 0.02471 0.000179 -0.001019 -0.007178
4.07339 3.96414 0.01425 0.000096 -0.001342 -0.010603
12.38815 7.16085 2.31658 0.002828 0.001129 -0.006508
11.00405 4.75751 2.31410 0.003941 0.001710 -0.016188
9.61889 7.16363 2.31205 0.005854 0.001539 -0.022052
13.77449 4.76019 2.30709 0.003812 0.000083 -0.010144
11.00388 9.56120 2.32260 0.002653 0.003010 -0.009235
4.07743 2.36224 2.31773 0.004624 0.003002 0.000472
8.23411 9.56613 2.31254 -0.001060 0.010383 -0.016597
12.39236 2.35909 2.32239 0.001619 -0.002456 -0.014691
8.23150 4.76011 2.30914 -0.002334 -0.001024 -0.026689
6.84378 7.16089 2.31211 -0.002998 -0.002173 -0.022349
5.45850 4.75939 2.30463 -0.005581 -0.002033 -0.019999
15.16027 7.15910 2.31580 -0.000452 0.000355 -0.008229
9.61843 2.35665 2.32092 -0.002170 -0.000744 -0.012452
13.77383 9.56058 2.32571 0.000250 0.000237 -0.006834
6.84616 2.35947 2.31982 -0.003202 -0.003153 -0.018338
16.54712 9.55552 2.33337 -0.002213 0.002669 -0.008952
5.46075 3.15217 4.56962 -0.011184 -0.008675 -0.028628
4.06872 5.55352 4.55323 -0.007897 -0.001424 -0.014573
2.68427 3.15281 4.57336 -0.002793 -0.002015 -0.020125
12.38448 5.55127 4.56650 0.001499 0.002258 -0.012000
6.84654 0.75646 4.58517 -0.003489 -0.007483 -0.013959
11.00256 7.95769 4.57819 0.003432 0.000332 -0.012458
4.07304 0.75862 4.58016 0.002732 0.007856 -0.014322
13.77381 7.96199 4.57586 0.001545 0.002409 -0.007452
9.62245 5.55304 4.55959 0.009293 0.009366 -0.059878
8.23782 3.15158 4.56715 0.002064 -0.009967 -0.047167
6.84444 5.55475 4.55110 -0.009042 0.017447 -0.047677
11.00594 3.14677 4.57535 0.020222 -0.013681 -0.043294
8.23111 7.97481 4.55521 -0.001171 0.027532 -0.050183
1.30004 0.75535 4.58422 -0.002521 0.006441 -0.009395
5.45947 7.95150 4.58721 -0.002831 0.007828 -0.017627
9.61805 0.75303 4.58888 0.002755 -0.000213 -0.013683
6.84245 3.93740 6.82817 -0.015198 -0.000039 -0.074103
5.45628 1.54395 6.88263 -0.010375 -0.022592 -0.003560
4.05395 3.93925 6.83783 -0.023089 0.001812 0.000520
8.23131 1.54821 6.88492 0.004300 -0.004904 -0.018237
5.45373 6.35139 6.84181 -0.017922 0.011949 -0.009320
15.15384 8.75422 6.88996 -0.004051 0.004181 -0.008227
13.75342 6.35931 6.84116 -0.005272 -0.001124 0.001043
12.38429 8.75625 6.88410 -0.002411 -0.005056 -0.005915
2.68042 1.54557 6.88189 -0.001577 -0.001240 -0.008483
12.37922 3.95038 6.87470 0.018990 -0.000469 -0.008525
10.99895 1.54883 6.88847 0.009981 -0.006025 -0.010618
9.62941 3.94590 6.85236 0.008475 0.008518 -0.041783
9.61630 8.75754 6.87700 0.011259 0.026546 -0.011898
8.24743 6.38340 6.79827 0.032667 0.005503 -0.027420
6.84617 8.75685 6.88175 -0.005475 0.019120 -0.012009
11.00050 6.35371 6.87318 0.018789 0.009801 -0.005788
8.24116 4.04109 9.45612 -0.770285 1.022806 -0.822060
8.25274 5.47201 8.69991 -0.369949 -0.251426 0.346793
5.55127 4.88298 9.58470 0.166414 -0.002047 0.140134
4.69674 6.18276 9.57449 -0.073347 0.115972 0.162390
7.67825 4.88789 9.31656 1.319796 -0.778500 -0.041575
4.72422 5.27106 9.23741 -0.105559 0.037155 -0.043858
8.47487 3.19762 11.09481 0.650836 -0.072941 0.303100
6.41199 4.38382 11.56866 0.020649 0.408126 0.614011
7.86722 4.44922 11.54255 -0.890132 -0.559522 0.343630
-----------------------------------------------------------------------------------
total drift: -0.000373 0.000166 -0.010069
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.7253544073 eV
energy without entropy= -454.7238891093 energy(sigma->0) = -454.72486597
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.202 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.202 7.791
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.202 7.791
8 0.375 0.214 7.202 7.791
9 0.376 0.215 7.201 7.791
10 0.375 0.213 7.203 7.791
11 0.375 0.214 7.201 7.791
12 0.375 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.274 7.196 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 7.835
22 0.366 0.274 7.197 7.836
23 0.366 0.273 7.198 7.837
24 0.366 0.274 7.195 7.835
25 0.366 0.274 7.198 7.837
26 0.365 0.273 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.196 7.835
30 0.366 0.273 7.197 7.835
31 0.366 0.274 7.197 7.837
32 0.366 0.273 7.196 7.834
33 0.366 0.276 7.194 7.836
34 0.366 0.274 7.200 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 7.836
38 0.365 0.272 7.199 7.835
39 0.365 0.273 7.198 7.836
40 0.365 0.273 7.198 7.836
41 0.367 0.275 7.199 7.840
42 0.366 0.275 7.198 7.839
43 0.367 0.275 7.199 7.842
44 0.366 0.274 7.199 7.840
45 0.367 0.274 7.203 7.843
46 0.366 0.274 7.198 7.837
47 0.366 0.274 7.193 7.833
48 0.365 0.273 7.199 7.837
49 0.368 0.216 7.219 7.802
50 0.375 0.213 7.206 7.794
51 0.367 0.213 7.211 7.791
52 0.375 0.214 7.204 7.793
53 0.364 0.216 7.209 7.789
54 0.374 0.213 7.206 7.793
55 0.376 0.215 7.209 7.800
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 7.794
59 0.375 0.215 7.202 7.792
60 0.377 0.218 7.213 7.808
61 0.376 0.216 7.202 7.794
62 0.386 0.230 7.223 7.839
63 0.375 0.214 7.205 7.794
64 0.375 0.216 7.203 7.795
65 1.105 0.617 0.333 2.055
66 1.126 0.646 0.320 2.092
67 1.163 0.644 0.353 2.160
68 1.181 0.632 0.354 2.167
69 0.151 0.632 0.000 0.783
70 0.147 0.640 0.000 0.787
71 0.154 0.626 0.000 0.780
72 0.154 0.625 0.000 0.779
73 0.523 0.693 0.106 1.323
--------------------------------------------------
tot 29.40 21.39 462.34 513.13
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): 6194.322
User time (sec): 4936.361
System time (sec): 1257.961
Elapsed time (sec): 6206.595
Maximum memory used (kb): 213440.
Average memory used (kb): N/A
Minor page faults: 382932
Major page faults: 8
Voluntary context switches: 3439