iterations/neb1_max2_image03_iter34_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 06:32:32
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 8 2.77 3 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 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 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 19 2.78
44 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 18 2.77 28 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 18 2.77 42 2.77 27 2.77 26 2.77 29 2.78
19 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.78 23 2.78
47 2.78 4 2.79 12 2.80 3 2.80
27 0.245 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 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 25 2.77 27 2.77 29 2.77
37 2.78 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 46 2.76 48 2.77 26 2.77 47 2.77 28 2.77 29 2.77 30 2.77 23 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 31 2.76 22 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 35 2.77 36 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 55 2.78
38 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 36 2.76 25 2.76 19 2.77 42 2.77 38 2.77 44 2.78
43 2.78 45 2.79 60 2.80 64 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.77 44 2.77 37 2.77 49 2.77 41 2.77 25 2.77
33 2.78 43 2.78 60 2.79 52 2.82
43 0.328 0.579 0.157- 25 2.75 26 2.76 27 2.76 47 2.77 33 2.77 34 2.78 62 2.78 41 2.78
42 2.78 45 2.79 49 2.79 53 2.80
44 0.829 0.328 0.158- 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 39 2.77 24 2.77 47 2.78
23 2.78 57 2.79 63 2.80 59 2.80
47 0.078 0.828 0.158- 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 2.77 51 2.78 57 2.78 37 2.80 39 2.80
33 2.82
51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.78 33 2.78 53 2.79 49 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 2.77 60 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.661 0.236- 47 2.76 54 2.78 63 2.78 49 2.78 55 2.79 51 2.79 34 2.79 62 2.79
43 2.80
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.77 53 2.78 63 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 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 52 2.77 61 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 57 2.77 63 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 0.162 0.912 0.237- 62 2.76 57 2.76 59 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.75 58 2.77 60 2.77 56 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.533 0.420 0.326- 69 1.02 66 1.63
66 0.459 0.569 0.299- 69 1.01 65 1.63 62 2.11 60 2.76
67 0.247 0.508 0.330- 70 0.99 68 1.56
68 0.102 0.644 0.329- 70 0.98 67 1.56
69 0.439 0.509 0.321- 66 1.01 65 1.02
70 0.151 0.549 0.318- 68 0.98 67 0.99
71 0.597 0.334 0.381-
72 0.350 0.458 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)
0.660857660 0.662994210 0.000650400
0.411073320 0.913011200 0.000565540
0.410980260 0.663081770 0.000590980
0.160812020 0.913061490 0.000865250
0.910872280 0.412890530 0.000687390
0.911155410 0.162700160 0.001052860
0.661059640 0.412863610 0.000711090
0.160975230 0.163054650 0.000738450
0.910919750 0.912992690 0.001054320
0.910634480 0.663157080 0.000555420
0.660837560 0.912947310 0.000798290
0.160868790 0.663049580 0.000518630
0.661046260 0.162731910 0.000896920
0.411133560 0.412807990 0.000649030
0.411086550 0.162785020 0.000857240
0.160972550 0.412864510 0.000502180
0.744458610 0.745805700 0.079743620
0.744774740 0.495494840 0.079667580
0.494532400 0.746100740 0.079594930
0.994512070 0.495776360 0.079416500
0.494612070 0.995788450 0.079950870
0.244756650 0.246019350 0.079782570
0.244548900 0.996296780 0.079611730
0.994911510 0.245690490 0.079940470
0.494575950 0.495769370 0.079497270
0.244377520 0.745817270 0.079594420
0.244500920 0.495689890 0.079341550
0.994591630 0.745621660 0.079716160
0.744839670 0.245434960 0.079891360
0.744479400 0.995734840 0.080056140
0.494631020 0.245737250 0.079861540
0.994895570 0.995200200 0.080321680
0.328394230 0.328315840 0.157311870
0.077800790 0.578395030 0.156731070
0.077935700 0.328367570 0.157429170
0.827952440 0.578159330 0.157193200
0.578138630 0.078792530 0.157834290
0.577990030 0.828790270 0.157596260
0.327869930 0.079002570 0.157662790
0.827729270 0.829237220 0.157509050
0.578737540 0.578336790 0.156981680
0.578921010 0.328250470 0.157233800
0.328111350 0.578513990 0.156680730
0.828800100 0.327748070 0.157514580
0.327156900 0.830524300 0.156830520
0.077940280 0.078658430 0.157800850
0.078354450 0.828143900 0.157906930
0.828305550 0.078421490 0.157961580
0.412167950 0.410110440 0.235102590
0.411725280 0.160832280 0.236914910
0.160523320 0.410300100 0.235380530
0.661803440 0.161254220 0.237001590
0.161209070 0.661465410 0.235513700
0.910958030 0.911744590 0.237166900
0.909365350 0.662326580 0.235479950
0.661050000 0.911957860 0.236965590
0.161275040 0.160972680 0.236894210
0.910824440 0.411426460 0.236642510
0.911399600 0.161318310 0.237122460
0.663002880 0.410965910 0.235937720
0.411313910 0.912072990 0.236726260
0.411480820 0.664699950 0.234090490
0.161505720 0.912010200 0.236888960
0.661337320 0.661739080 0.236594260
0.532965370 0.420177950 0.325897570
0.458663360 0.569349770 0.299404840
0.246799660 0.508245720 0.329899060
0.101851860 0.644104280 0.329492510
0.439187060 0.508900090 0.320849680
0.151318880 0.548546680 0.317796520
0.597077070 0.334181180 0.381222130
0.349612330 0.457547780 0.397511240
0.478324190 0.463439270 0.397424480
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)
0.66085766 0.66299421 0.00065040
0.41107332 0.91301120 0.00056554
0.41098026 0.66308177 0.00059098
0.16081202 0.91306149 0.00086525
0.91087228 0.41289053 0.00068739
0.91115541 0.16270016 0.00105286
0.66105964 0.41286361 0.00071109
0.16097523 0.16305465 0.00073845
0.91091975 0.91299269 0.00105432
0.91063448 0.66315708 0.00055542
0.66083756 0.91294731 0.00079829
0.16086879 0.66304958 0.00051863
0.66104626 0.16273191 0.00089692
0.41113356 0.41280799 0.00064903
0.41108655 0.16278502 0.00085724
0.16097255 0.41286451 0.00050218
0.74445861 0.74580570 0.07974362
0.74477474 0.49549484 0.07966758
0.49453240 0.74610074 0.07959493
0.99451207 0.49577636 0.07941650
0.49461207 0.99578845 0.07995087
0.24475665 0.24601935 0.07978257
0.24454890 0.99629678 0.07961173
0.99491151 0.24569049 0.07994047
0.49457595 0.49576937 0.07949727
0.24437752 0.74581727 0.07959442
0.24450092 0.49568989 0.07934155
0.99459163 0.74562166 0.07971616
0.74483967 0.24543496 0.07989136
0.74447940 0.99573484 0.08005614
0.49463102 0.24573725 0.07986154
0.99489557 0.99520020 0.08032168
0.32839423 0.32831584 0.15731187
0.07780079 0.57839503 0.15673107
0.07793570 0.32836757 0.15742917
0.82795244 0.57815933 0.15719320
0.57813863 0.07879253 0.15783429
0.57799003 0.82879027 0.15759626
0.32786993 0.07900257 0.15766279
0.82772927 0.82923722 0.15750905
0.57873754 0.57833679 0.15698168
0.57892101 0.32825047 0.15723380
0.32811135 0.57851399 0.15668073
0.82880010 0.32774807 0.15751458
0.32715690 0.83052430 0.15683052
0.07794028 0.07865843 0.15780085
0.07835445 0.82814390 0.15790693
0.82830555 0.07842149 0.15796158
0.41216795 0.41011044 0.23510259
0.41172528 0.16083228 0.23691491
0.16052332 0.41030010 0.23538053
0.66180344 0.16125422 0.23700159
0.16120907 0.66146541 0.23551370
0.91095803 0.91174459 0.23716690
0.90936535 0.66232658 0.23547995
0.66105000 0.91195786 0.23696559
0.16127504 0.16097268 0.23689421
0.91082444 0.41142646 0.23664251
0.91139960 0.16131831 0.23712246
0.66300288 0.41096591 0.23593772
0.41131391 0.91207299 0.23672626
0.41148082 0.66469995 0.23409049
0.16150572 0.91201020 0.23688896
0.66133732 0.66173908 0.23659426
0.53296537 0.42017795 0.32589757
0.45866336 0.56934977 0.29940484
0.24679966 0.50824572 0.32989906
0.10185186 0.64410428 0.32949251
0.43918706 0.50890009 0.32084968
0.15131888 0.54854668 0.31779652
0.59707707 0.33418118 0.38122213
0.34961233 0.45754778 0.39751124
0.47832419 0.46343927 0.39742448
position of ions in cartesian coordinates (Angst):
11.00213683 6.36576303 0.01889569
9.61875955 8.76631025 0.01643030
8.23225671 6.36660374 0.01716939
6.84441657 8.76679311 0.02513760
12.38758663 3.96438344 0.01997034
11.00380807 1.56217151 0.03058812
9.61778989 3.96412497 0.02065888
2.68860128 1.56557515 0.02145375
15.16040383 8.76613253 0.03063054
13.77229006 6.36732683 0.01613629
12.38751628 8.76569681 0.02319225
5.45911766 6.36629466 0.01506745
8.23104919 1.56247635 0.02605769
6.84657636 3.96359093 0.01885589
5.46006554 1.56298629 0.02490489
4.07337982 3.96413361 0.01458954
12.38807340 7.16088056 2.31674450
11.00399277 4.75751173 2.31453536
9.61880229 7.16371340 2.31242470
13.77436592 4.76021476 2.30724088
11.00381671 9.56109903 2.32276561
4.07738802 2.36216374 2.31787609
8.23420950 9.56597978 2.31291278
12.39245617 2.35900618 2.32246347
8.23158590 4.76014764 2.30958744
6.84378900 7.16099165 2.31240988
5.45858871 4.75938451 2.30506340
15.16025271 7.15911349 2.31594672
9.61851842 2.35655270 2.32103671
13.77377338 9.56058429 2.32582396
6.84615611 2.35945515 2.32017036
16.54714841 9.55545093 2.33353854
5.46087583 3.15233648 4.57028926
4.06887294 5.55348092 4.55341562
2.68435416 3.15283317 4.57369711
12.38442193 5.55121784 4.56684161
6.84654698 0.75652934 4.58546682
11.00247381 7.95765993 4.57855148
4.07300753 0.75854605 4.58048433
13.77378519 7.96195134 4.57601781
9.62238525 5.55292173 4.56069644
8.23807856 3.15170883 4.56802114
6.84470029 5.55462312 4.55195312
11.00567776 3.14688502 4.57617847
8.23112474 7.97430928 4.55630488
1.30015502 0.75524178 4.58449531
5.45948148 7.95145378 4.58757719
9.61806552 0.75296679 4.58916490
6.84309081 3.93769031 6.83029731
5.45632216 1.54423699 6.88294957
4.05418358 3.93951134 6.83837213
8.23125247 1.54828826 6.88546784
5.45410855 6.35108420 6.84224104
15.15390945 8.75414885 6.89027049
13.75361551 6.35935275 6.84126053
12.38438662 8.75619657 6.88442195
2.68038395 1.54558504 6.88234819
12.37894024 3.95032612 6.87503570
10.99885516 1.54890362 6.88897940
9.62881460 3.94590414 6.85455985
9.61622603 8.75730199 6.87746884
8.24677667 6.38214075 6.80089336
6.84627978 8.75669911 6.88219566
11.00049702 6.35371185 6.87363392
8.23816833 4.03435387 9.46811047
8.24131585 5.46663253 8.69843277
5.55367721 4.87993977 9.58436341
4.69978061 6.18439068 9.57255215
7.69028435 4.88622273 9.32145709
4.71849777 5.26689090 9.23275543
8.47224955 3.20865276 11.07542238
6.41250945 4.39316166 11.54866032
7.87218402 4.44972901 11.54613973
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4619 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4226150E+04 (-0.2538591E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000324 electrons x Angstroem
Tr[quadrupol] -14402.987110
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004025 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65632841
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403838.66081917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.83628676
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00458596
eigenvalues EBANDS = 2470.78763246
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.14955646 eV
energy without entropy = 4226.14497050 energy(sigma->0) = 4226.14802780
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4330510E+04 (-0.3930482E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000324 electrons x Angstroem
Tr[quadrupol] -14402.987110
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004025 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65632841
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403838.66081917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.83628676
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00178774
eigenvalues EBANDS = -1859.71969893
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.36057315 eV
energy without entropy = -104.36236089 energy(sigma->0) = -104.36116906
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10200
total energy-change (2. order) :-0.3225462E+03 (-0.3016674E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000324 electrons x Angstroem
Tr[quadrupol] -14402.987110
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004025 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65632841
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403838.66081917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.83628676
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01052008
eigenvalues EBANDS = -2182.27459827
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.90674016 eV
energy without entropy = -426.91726024 energy(sigma->0) = -426.91024685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10824
total energy-change (2. order) :-0.8546116E+01 (-0.8444986E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000324 electrons x Angstroem
Tr[quadrupol] -14402.987110
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004025 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65632841
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403838.66081917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.83628676
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01069719
eigenvalues EBANDS = -2190.82089121
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.45285599 eV
energy without entropy = -435.46355317 energy(sigma->0) = -435.45642172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11096
total energy-change (2. order) :-0.2897605E+00 (-0.2890224E+00)
number of electron 674.0000009 magnetization 69.8699522
augmentation part 188.3007165 magnetization 53.6385709
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000324 electrons x Angstroem
Tr[quadrupol] -14402.987110
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004025 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99507E+01 rms(broyden)= 0.99504E+01
rms(prec ) = 0.10028E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65632841
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403838.66081917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.83628676
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01081856
eigenvalues EBANDS = -2191.11077304
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.74261644 eV
energy without entropy = -435.75343500 energy(sigma->0) = -435.74622263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9702
total energy-change (2. order) : 0.4674503E+02 (-0.1108567E+02)
number of electron 674.0000010 magnetization 67.3670668
augmentation part 199.5306239 magnetization 49.9085935
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.879780 electrons x Angstroem
Tr[quadrupol] -14389.618821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022644 eV
added-field ion interaction 10.087067 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74313E+01 rms(broyden)= 0.74306E+01
rms(prec ) = 0.80172E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8527
0.8527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.71672646
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -402993.40178244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.40809887
PAW double counting = 52066.86105499 -50358.87370943
entropy T*S EENTRO = -0.00279929
eigenvalues EBANDS = -2914.37879046
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.99758297 eV
energy without entropy = -388.99478368 energy(sigma->0) = -388.99664987
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11381
total energy-change (2. order) :-0.4322734E+03 (-0.4586205E+02)
number of electron 674.0000008 magnetization 65.9581342
augmentation part 181.4000509 magnetization 45.6584674
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -6.721655 electrons x Angstroem
Tr[quadrupol] -14410.760078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.321769 eV
added-field ion interaction -77.066748 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15331E+02 rms(broyden)= 0.15330E+02
rms(prec ) = 0.20652E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5694
1.0023 0.1365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1275.26378619
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403808.44818604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.49155276
PAW double counting = 55745.52441246 -54067.94200629
entropy T*S EENTRO = -0.00070808
eigenvalues EBANDS = -2402.83344489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -821.27097556 eV
energy without entropy = -821.27026748 energy(sigma->0) = -821.27073953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9920
total energy-change (2. order) : 0.3269763E+03 (-0.1045150E+02)
number of electron 674.0000010 magnetization 62.9626174
augmentation part 195.1545957 magnetization 51.0449573
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.330224 electrons x Angstroem
Tr[quadrupol] -14407.277865
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.051767 eV
added-field ion interaction 31.127166 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90378E+01 rms(broyden)= 0.90375E+01
rms(prec ) = 0.10137E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6126
1.3570 0.3236 0.1570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.72770303
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403631.28951671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.04812301
PAW double counting = 57649.87292111 -55995.79785072
entropy T*S EENTRO = 0.00408466
eigenvalues EBANDS = -2338.53374716
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -494.29466444 eV
energy without entropy = -494.29874910 energy(sigma->0) = -494.29602600
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10213
total energy-change (2. order) : 0.6136460E+02 (-0.6971540E+01)
number of electron 674.0000009 magnetization 60.1054026
augmentation part 199.5799127 magnetization 50.1292037
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -1.001593 electrons x Angstroem
Tr[quadrupol] -14386.149604
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029349 eV
added-field ion interaction -29.413983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63430E+01 rms(broyden)= 0.63428E+01
rms(prec ) = 0.87504E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7133
1.7149 0.6708 0.3490 0.1186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.20897238
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -402958.36478826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.31860986
PAW double counting = 60614.84951141 -58992.78332729
entropy T*S EENTRO = -0.00148399
eigenvalues EBANDS = -2862.83117634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.93006391 eV
energy without entropy = -432.92857992 energy(sigma->0) = -432.92956925
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10274
total energy-change (2. order) : 0.6270522E+02 (-0.3528436E+01)
number of electron 674.0000010 magnetization 57.7181691
augmentation part 199.9925719 magnetization 42.8160829
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.639523 electrons x Angstroem
Tr[quadrupol] -14412.786460
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.078639 eV
added-field ion interaction -57.931619 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24443E+01 rms(broyden)= 0.24442E+01
rms(prec ) = 0.31286E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7346
1.8615 0.6820 0.6820 0.3272 0.1204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.64204586
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403615.31333961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.09182238
PAW double counting = 61186.29005340 -59559.22593629
entropy T*S EENTRO = -0.01435001
eigenvalues EBANDS = -2125.36875707
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.22484301 eV
energy without entropy = -370.21049300 energy(sigma->0) = -370.22005967
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10371
total energy-change (2. order) :-0.4946319E+01 (-0.1401857E+01)
number of electron 674.0000010 magnetization 56.2841071
augmentation part 201.3419646 magnetization 39.4872319
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.040041 electrons x Angstroem
Tr[quadrupol] -14411.513657
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000047 eV
added-field ion interaction -1.414823 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32831E+01 rms(broyden)= 0.32824E+01
rms(prec ) = 0.41315E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7168
2.1516 0.6663 0.5297 0.5297 0.3028 0.1206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.23743355
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403513.26547450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64678304
PAW double counting = 61837.17878860 -60215.51942472
entropy T*S EENTRO = -0.00052371
eigenvalues EBANDS = -2282.12236287
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.17116228 eV
energy without entropy = -375.17063857 energy(sigma->0) = -375.17098771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10001
total energy-change (2. order) : 0.3829438E+01 (-0.3783923E+00)
number of electron 674.0000010 magnetization 55.1132814
augmentation part 201.1017367 magnetization 38.6684413
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.334650 electrons x Angstroem
Tr[quadrupol] -14408.636574
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003276 eV
added-field ion interaction 13.821621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18893E+01 rms(broyden)= 0.18892E+01
rms(prec ) = 0.23139E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6849
2.1345 0.5911 0.5911 0.1206 0.5290 0.5290 0.2988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.47064784
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403460.13115420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11601252
PAW double counting = 62400.47206299 -60784.25148715
entropy T*S EENTRO = -0.00204107
eigenvalues EBANDS = -2340.68938391
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.34172466 eV
energy without entropy = -371.33968359 energy(sigma->0) = -371.34104430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10100
total energy-change (2. order) :-0.2020003E+01 (-0.2018182E+00)
number of electron 674.0000010 magnetization 53.9911453
augmentation part 201.0206704 magnetization 38.7545932
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.338758 electrons x Angstroem
Tr[quadrupol] -14404.520323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003357 eV
added-field ion interaction 15.002008 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15084E+01 rms(broyden)= 0.15083E+01
rms(prec ) = 0.16082E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6646
2.0569 0.6766 0.6766 0.6074 0.6074 0.1206 0.2858 0.2858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.65095445
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403385.35510799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.73420904
PAW double counting = 62388.62964357 -60772.09671255
entropy T*S EENTRO = -0.00965856
eigenvalues EBANDS = -2416.58867394
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.36172764 eV
energy without entropy = -373.35206908 energy(sigma->0) = -373.35850812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10130
total energy-change (2. order) :-0.3066034E+01 (-0.1027391E+00)
number of electron 674.0000010 magnetization 52.9319731
augmentation part 200.9170054 magnetization 36.8477346
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.332048 electrons x Angstroem
Tr[quadrupol] -14402.398088
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003226 eV
added-field ion interaction 11.732728 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10913E+01 rms(broyden)= 0.10913E+01
rms(prec ) = 0.11406E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6512
2.0349 0.8485 0.8485 0.5115 0.5115 0.4681 0.1206 0.3106 0.2064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.38180600
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403352.90570639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.94444865
PAW double counting = 62204.45363481 -60585.33349438
entropy T*S EENTRO = -0.00235211
eigenvalues EBANDS = -2448.63971703
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.42776213 eV
energy without entropy = -376.42541002 energy(sigma->0) = -376.42697809
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10246
total energy-change (2. order) :-0.3245452E+01 (-0.7340157E-01)
number of electron 674.0000010 magnetization 48.9043250
augmentation part 200.8062062 magnetization 33.1293173
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.379739 electrons x Angstroem
Tr[quadrupol] -14402.946345
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004219 eV
added-field ion interaction 23.614857 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91690E+00 rms(broyden)= 0.91688E+00
rms(prec ) = 0.94534E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7374
2.0541 1.3085 1.3085 0.5510 0.5510 0.6569 0.1206 0.3267 0.2988 0.1985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.26294196
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403356.98337559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.47182643
PAW double counting = 62137.08999416 -60516.59175248
entropy T*S EENTRO = -0.00847750
eigenvalues EBANDS = -2458.58798895
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.67321365 eV
energy without entropy = -379.66473615 energy(sigma->0) = -379.67038781
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12096
total energy-change (2. order) :-0.9608086E+01 (-0.2759059E+00)
number of electron 674.0000010 magnetization 46.6858393
augmentation part 200.5532988 magnetization 31.9000555
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.555109 electrons x Angstroem
Tr[quadrupol] -14401.110597
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009015 eV
added-field ion interaction 39.489275 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10575E+01 rms(broyden)= 0.10575E+01
rms(prec ) = 0.11469E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7258
2.0920 1.3171 1.3171 0.7872 0.5724 0.5724 0.4336 0.1206 0.3030 0.2684
0.1995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.13256325
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403323.93785572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.94557661
PAW double counting = 62222.82219199 -60602.13211149
entropy T*S EENTRO = -0.00272032
eigenvalues EBANDS = -2510.78256277
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.28130014 eV
energy without entropy = -389.27857982 energy(sigma->0) = -389.28039337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10983
total energy-change (2. order) :-0.1788124E+01 (-0.1029054E+00)
number of electron 674.0000010 magnetization 45.4147463
augmentation part 200.4880453 magnetization 31.0038242
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.611827 electrons x Angstroem
Tr[quadrupol] -14399.879084
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010951 eV
added-field ion interaction 41.698671 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84928E+00 rms(broyden)= 0.84926E+00
rms(prec ) = 0.95306E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7190
2.0032 1.6077 1.0527 1.0527 0.5858 0.5858 0.5600 0.1206 0.3097 0.2959
0.2613 0.1933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.34002306
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403306.99956669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.14554635
PAW double counting = 62229.58273696 -60608.80857451
entropy T*S EENTRO = -0.00648186
eigenvalues EBANDS = -2530.99672542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.06942379 eV
energy without entropy = -391.06294193 energy(sigma->0) = -391.06726317
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.1803277E+01 (-0.3252852E-01)
number of electron 674.0000010 magnetization 43.7140236
augmentation part 200.4040938 magnetization 29.7310260
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.616614 electrons x Angstroem
Tr[quadrupol] -14400.230706
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011123 eV
added-field ion interaction 42.024925 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71191E+00 rms(broyden)= 0.71191E+00
rms(prec ) = 0.77923E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7336
2.0206 2.0206 1.0159 1.0159 0.5768 0.5768 0.5594 0.5594 0.1206 0.3074
0.3347 0.2323 0.1964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.66610544
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403318.53415267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.86628020
PAW double counting = 62152.12793401 -60530.65241319
entropy T*S EENTRO = -0.00897316
eigenvalues EBANDS = -2521.01109948
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.87270053 eV
energy without entropy = -392.86372736 energy(sigma->0) = -392.86970947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11105
total energy-change (2. order) :-0.2614235E+01 (-0.4753485E-01)
number of electron 674.0000010 magnetization 39.6977152
augmentation part 200.3626827 magnetization 26.4065392
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.596800 electrons x Angstroem
Tr[quadrupol] -14400.387600
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010420 eV
added-field ion interaction 40.674516 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69277E+00 rms(broyden)= 0.69277E+00
rms(prec ) = 0.75194E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7838
2.3485 2.3485 1.1421 1.1421 0.7939 0.5671 0.5671 0.6288 0.1206 0.3272
0.3070 0.2580 0.1953 0.2275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.31640010
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403325.15771574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.05544474
PAW double counting = 62059.97418057 -60437.81739927
entropy T*S EENTRO = -0.01465115
eigenvalues EBANDS = -2514.51681343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.48693584 eV
energy without entropy = -395.47228470 energy(sigma->0) = -395.48205213
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12416
total energy-change (2. order) :-0.4107784E+01 (-0.1384707E+00)
number of electron 674.0000010 magnetization 35.6185236
augmentation part 200.3460253 magnetization 23.7268024
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.553648 electrons x Angstroem
Tr[quadrupol] -14400.513676
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008967 eV
added-field ion interaction 34.429753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62701E+00 rms(broyden)= 0.62700E+00
rms(prec ) = 0.68075E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8183
2.6305 2.6305 1.2792 1.2792 0.5692 0.5692 0.7273 0.7273 0.4484 0.1206
0.3241 0.3003 0.2618 0.1957 0.2113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.07308937
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403336.46740654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.26504957
PAW double counting = 61938.08897279 -60315.26894835
entropy T*S EENTRO = -0.01661206
eigenvalues EBANDS = -2498.94248312
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.59472001 eV
energy without entropy = -399.57810795 energy(sigma->0) = -399.58918266
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12400
total energy-change (2. order) :-0.3908184E+01 (-0.1153484E+00)
number of electron 674.0000010 magnetization 28.6051568
augmentation part 200.2552313 magnetization 18.0270121
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.472452 electrons x Angstroem
Tr[quadrupol] -14401.170414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006530 eV
added-field ion interaction 25.151534 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52871E+00 rms(broyden)= 0.52870E+00
rms(prec ) = 0.57099E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9261
4.6072 2.2145 1.4520 1.4520 0.8185 0.8185 0.5727 0.5727 0.5734 0.1206
0.3315 0.3315 0.3066 0.2449 0.1955 0.2055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.79730794
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403358.07068546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.36536624
PAW double counting = 61858.08806179 -60234.72646661
entropy T*S EENTRO = -0.01436296
eigenvalues EBANDS = -2469.61574371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.50290444 eV
energy without entropy = -403.48854149 energy(sigma->0) = -403.49811679
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13383
total energy-change (2. order) :-0.5653790E+01 (-0.2531047E+00)
number of electron 674.0000010 magnetization 25.2086945
augmentation part 200.0019613 magnetization 17.2125341
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.260066 electrons x Angstroem
Tr[quadrupol] -14403.353157
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001979 eV
added-field ion interaction 10.741182 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47038E+00 rms(broyden)= 0.47036E+00
rms(prec ) = 0.49150E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9476
5.4429 2.1963 1.5057 1.5057 0.8106 0.8106 0.5726 0.5726 0.5091 0.5091
0.1206 0.3224 0.2913 0.2913 0.2466 0.1959 0.2067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.39150663
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403411.76088564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.02093216
PAW double counting = 61751.83508386 -60127.68903739
entropy T*S EENTRO = -0.01944794
eigenvalues EBANDS = -2403.60846436
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.15669436 eV
energy without entropy = -409.13724642 energy(sigma->0) = -409.15021171
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11846
total energy-change (2. order) :-0.2186990E+01 (-0.5785362E-01)
number of electron 674.0000010 magnetization 23.1026332
augmentation part 199.9318572 magnetization 16.6084847
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.123279 electrons x Angstroem
Tr[quadrupol] -14404.802797
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000445 eV
added-field ion interaction 4.355980 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49146E+00 rms(broyden)= 0.49145E+00
rms(prec ) = 0.51096E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9255
5.7222 2.2236 1.5297 1.5297 0.7776 0.7776 0.5721 0.5721 0.5491 0.5491
0.1206 0.3216 0.2924 0.2709 0.2631 0.2077 0.1978 0.1829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.00783881
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403435.65263024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.20675942
PAW double counting = 61710.06265288 -60085.89069325
entropy T*S EENTRO = -0.02747445
eigenvalues EBANDS = -2373.72375619
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.34368470 eV
energy without entropy = -411.31621025 energy(sigma->0) = -411.33452655
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11072
total energy-change (2. order) :-0.9014863E+00 (-0.2107592E-01)
number of electron 674.0000010 magnetization 22.7949691
augmentation part 199.9177437 magnetization 17.3289709
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.019249 electrons x Angstroem
Tr[quadrupol] -14405.742039
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction 0.680146 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49708E+00 rms(broyden)= 0.49708E+00
rms(prec ) = 0.51702E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8826
5.6647 2.2136 1.5234 1.5234 0.7896 0.7896 0.5720 0.5720 0.5572 0.5572
0.1206 0.3211 0.2947 0.2947 0.2517 0.2078 0.1982 0.1900 0.1282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.33243909
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403448.52024810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.45675472
PAW double counting = 61673.71402917 -60049.52379554
entropy T*S EENTRO = -0.02944211
eigenvalues EBANDS = -2357.34852658
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.24517103 eV
energy without entropy = -412.21572892 energy(sigma->0) = -412.23535699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10793
total energy-change (2. order) :-0.8185701E-01 (-0.1969336E-02)
number of electron 674.0000010 magnetization 24.1557263
augmentation part 199.9161493 magnetization 18.8516844
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.005201 electrons x Angstroem
Tr[quadrupol] -14405.879305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.183773 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49641E+00 rms(broyden)= 0.49641E+00
rms(prec ) = 0.51617E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8885
5.5590 2.1919 1.5124 1.5124 0.8512 0.8065 0.8065 0.5713 0.5713 0.6119
0.6119 0.1206 0.3163 0.3163 0.3107 0.2909 0.2432 0.1956 0.2066 0.1631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.83607594
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403450.47075445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.39278204
PAW double counting = 61667.50745268 -60043.30746585
entropy T*S EENTRO = -0.02933933
eigenvalues EBANDS = -2354.92939740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.32702804 eV
energy without entropy = -412.29768871 energy(sigma->0) = -412.31724826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10599
total energy-change (2. order) : 0.3402061E+00 (-0.3481974E-02)
number of electron 674.0000010 magnetization 26.4466836
augmentation part 199.9441161 magnetization 20.3090019
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.049480 electrons x Angstroem
Tr[quadrupol] -14405.311616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000072 eV
added-field ion interaction 1.600733 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46896E+00 rms(broyden)= 0.46896E+00
rms(prec ) = 0.49099E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9957
6.1182 2.5385 2.1337 1.5303 1.5303 0.9148 0.9148 0.5711 0.5711 0.7119
0.7119 0.4788 0.1206 0.3523 0.3101 0.3101 0.2750 0.2457 0.1957 0.2067
0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.25296502
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403442.17142591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.69976587
PAW double counting = 61693.92388134 -60069.84021837
entropy T*S EENTRO = -0.02936165
eigenvalues EBANDS = -2364.49604659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.98682197 eV
energy without entropy = -411.95746032 energy(sigma->0) = -411.97703476
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12761
total energy-change (2. order) : 0.5959462E-01 (-0.1064375E-01)
number of electron 674.0000010 magnetization 29.1279403
augmentation part 199.9896453 magnetization 21.4140298
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.070203 electrons x Angstroem
Tr[quadrupol] -14404.830793
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000144 eV
added-field ion interaction 2.061662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46058E+00 rms(broyden)= 0.46057E+00
rms(prec ) = 0.48188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0487
6.5199 3.7540 2.1101 1.5659 1.5659 0.9776 0.9776 0.5713 0.5713 0.7241
0.7241 0.5121 0.1206 0.3776 0.3221 0.2975 0.2975 0.2679 0.2461 0.1957
0.2065 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.71382119
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403436.32350169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.96092122
PAW double counting = 61722.56147637 -60098.65334444
entropy T*S EENTRO = -0.01743691
eigenvalues EBANDS = -2370.84278144
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.92722735 eV
energy without entropy = -411.90979044 energy(sigma->0) = -411.92141505
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13556
total energy-change (2. order) : 0.6657216E-01 (-0.1456402E-01)
number of electron 674.0000010 magnetization 32.4748702
augmentation part 200.0045749 magnetization 23.4825468
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.054565 electrons x Angstroem
Tr[quadrupol] -14404.689969
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000087 eV
added-field ion interaction 1.602414 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51256E+00 rms(broyden)= 0.51255E+00
rms(prec ) = 0.52467E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1030
6.4635 5.5771 2.1544 1.5778 1.5778 1.0287 1.0287 0.5715 0.5715 0.7140
0.7140 0.4979 0.4979 0.1206 0.3218 0.3218 0.3105 0.2917 0.2459 0.1957
0.2060 0.2149 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.25463040
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403436.41438899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.35160906
PAW double counting = 61748.01477535 -60124.22819495
entropy T*S EENTRO = -0.01047229
eigenvalues EBANDS = -2370.50223212
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.86065519 eV
energy without entropy = -411.85018290 energy(sigma->0) = -411.85716443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12488
total energy-change (2. order) : 0.4664897E+00 (-0.8860716E-02)
number of electron 674.0000010 magnetization 30.2069863
augmentation part 200.0034790 magnetization 20.3091157
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.095321 electrons x Angstroem
Tr[quadrupol] -14403.998451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000266 eV
added-field ion interaction 2.799299 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61910E+00 rms(broyden)= 0.61909E+00
rms(prec ) = 0.62312E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0450
6.6064 5.0686 2.1390 1.5846 1.5846 1.0247 1.0247 0.5715 0.5715 0.7158
0.7158 0.4970 0.4970 0.1206 0.3229 0.3229 0.3103 0.2903 0.2460 0.1957
0.2061 0.2149 0.1659 0.0827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.45133643
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403428.75785375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.08427711
PAW double counting = 61773.34289604 -60149.58847568
entropy T*S EENTRO = -0.00909306
eigenvalues EBANDS = -2379.59087090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.39416548 eV
energy without entropy = -411.38507242 energy(sigma->0) = -411.39113446
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10687
total energy-change (2. order) :-0.5033803E+00 (-0.3276830E-02)
number of electron 674.0000010 magnetization 20.8843818
augmentation part 199.9978648 magnetization 11.5433226
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.045360 electrons x Angstroem
Tr[quadrupol] -14404.687159
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000060 eV
added-field ion interaction 1.332091 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54745E+00 rms(broyden)= 0.54745E+00
rms(prec ) = 0.55355E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1222
10.3041 1.7664 1.7664 2.1404 1.7450 1.7450 1.0788 1.0788 0.5715 0.5715
0.7027 0.7027 0.6053 0.6053 0.1206 0.3431 0.3431 0.3016 0.3016 0.2535
0.2449 0.2064 0.1958 0.1944 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.98433429
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403437.04462065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.44761735
PAW double counting = 61757.65088332 -60133.90276001
entropy T*S EENTRO = -0.01150241
eigenvalues EBANDS = -2369.69511595
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.89754574 eV
energy without entropy = -411.88604333 energy(sigma->0) = -411.89371160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15564
total energy-change (2. order) :-0.1145065E+01 (-0.8131134E-01)
number of electron 674.0000010 magnetization 16.1073576
augmentation part 199.9606850 magnetization 10.0515906
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.279021 electrons x Angstroem
Tr[quadrupol] -14408.841599
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002278 eV
added-field ion interaction -7.361569 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49552E+00 rms(broyden)= 0.49550E+00
rms(prec ) = 0.50188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2332
13.2358 1.9372 1.9372 2.1158 1.8565 1.8565 1.0887 1.0887 0.5713 0.5713
0.7062 0.7062 0.6219 0.6219 0.4754 0.1206 0.3633 0.3297 0.3010 0.3010
0.2520 0.2443 0.2065 0.1957 0.1927 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.28845656
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403488.46498512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.07040486
PAW double counting = 61673.46860882 -60049.81280718
entropy T*S EENTRO = -0.02801436
eigenvalues EBANDS = -2309.23789256
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.04261066 eV
energy without entropy = -413.01459630 energy(sigma->0) = -413.03327254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13972
total energy-change (2. order) :-0.9232012E+00 (-0.2062573E-01)
number of electron 674.0000010 magnetization 11.3162876
augmentation part 199.9202760 magnetization 7.6811073
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.392891 electrons x Angstroem
Tr[quadrupol] -14410.079861
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004516 eV
added-field ion interaction -24.432763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56061E+00 rms(broyden)= 0.56059E+00
rms(prec ) = 0.56776E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2840
15.3505 1.9189 1.9189 2.0770 1.9347 1.9347 1.0869 1.0869 0.5712 0.5712
0.7242 0.7242 0.6527 0.6527 0.5196 0.1206 0.3749 0.3341 0.3006 0.3006
0.2568 0.2476 0.2476 0.2065 0.1660 0.1957 0.1925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.21502422
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403506.98580370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.98036947
PAW double counting = 61647.62601243 -60024.21841401
entropy T*S EENTRO = -0.02449451
eigenvalues EBANDS = -2273.23212413
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.96581190 eV
energy without entropy = -413.94131739 energy(sigma->0) = -413.95764706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12616
total energy-change (2. order) :-0.6904656E+00 (-0.1069211E-01)
number of electron 674.0000010 magnetization 8.2810912
augmentation part 199.9249165 magnetization 6.5247957
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.513246 electrons x Angstroem
Tr[quadrupol] -14411.711726
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007706 eV
added-field ion interaction -22.729259 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51643E+00 rms(broyden)= 0.51642E+00
rms(prec ) = 0.52531E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2813
16.3314 1.8996 1.8996 2.0635 1.9451 1.9451 1.0893 1.0893 0.7469 0.7469
0.5712 0.5712 0.6362 0.6362 0.5094 0.4158 0.1206 0.3363 0.3026 0.3026
0.2754 0.2514 0.2495 0.2066 0.1960 0.1933 0.1664 0.1781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.91533855
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403514.30958408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.10056340
PAW double counting = 61629.41042844 -60006.31725556
entropy T*S EENTRO = 0.00114675
eigenvalues EBANDS = -2267.13053332
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.65627748 eV
energy without entropy = -414.65742424 energy(sigma->0) = -414.65665973
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11266
total energy-change (2. order) :-0.5737018E+00 (-0.3990747E-02)
number of electron 674.0000010 magnetization 7.3179533
augmentation part 199.9461575 magnetization 6.1923839
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.538600 electrons x Angstroem
Tr[quadrupol] -14411.839498
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008487 eV
added-field ion interaction -35.100950 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40083E+00 rms(broyden)= 0.40083E+00
rms(prec ) = 0.40691E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2386
16.3542 1.9043 1.9043 2.0618 1.9420 1.9420 1.0893 1.0893 0.7463 0.7463
0.5711 0.5711 0.6305 0.6305 0.5036 0.4188 0.1206 0.3363 0.3012 0.3012
0.2639 0.2524 0.2524 0.2065 0.1961 0.1933 0.1667 0.1752 0.0497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.54286656
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403516.24925002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.42980029
PAW double counting = 61613.29231463 -59990.33834067
entropy T*S EENTRO = 0.01573107
eigenvalues EBANDS = -2252.59671945
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.22997926 eV
energy without entropy = -415.24571033 energy(sigma->0) = -415.23522295
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10298
total energy-change (2. order) :-0.1671608E+00 (-0.8789671E-03)
number of electron 674.0000010 magnetization 7.0140505
augmentation part 199.9638974 magnetization 5.9899003
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.526564 electrons x Angstroem
Tr[quadrupol] -14411.601627
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008112 eV
added-field ion interaction -40.600834 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35143E+00 rms(broyden)= 0.35143E+00
rms(prec ) = 0.35786E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2536
16.4540 2.0497 2.0497 2.0000 1.9526 1.9526 1.0882 1.0882 0.6943 0.6943
0.7403 0.7403 0.5713 0.5713 0.6423 0.6423 0.5167 0.1206 0.3743 0.3356
0.3063 0.3063 0.2914 0.2509 0.2451 0.2065 0.1957 0.1926 0.1662 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.04335832
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403513.21357620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.23309187
PAW double counting = 61609.61498533 -59986.72418497
entropy T*S EENTRO = 0.01736735
eigenvalues EBANDS = -2250.04180005
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39714002 eV
energy without entropy = -415.41450738 energy(sigma->0) = -415.40292914
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10492
total energy-change (2. order) :-0.1235263E+00 (-0.7858197E-03)
number of electron 674.0000010 magnetization 5.0170507
augmentation part 199.9898829 magnetization 4.0397078
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.494061 electrons x Angstroem
Tr[quadrupol] -14411.096600
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007141 eV
added-field ion interaction -41.042855 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31696E+00 rms(broyden)= 0.31696E+00
rms(prec ) = 0.32264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3611
19.6263 2.1370 2.1370 1.8528 1.7413 1.7413 1.3426 1.3426 1.0982 1.0982
0.7380 0.7380 0.5713 0.5713 0.6942 0.6942 0.5240 0.4389 0.1206 0.3382
0.3382 0.3095 0.2925 0.2855 0.2503 0.2448 0.2065 0.1957 0.1925 0.1661
0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.60230701
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403500.20900954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.04487393
PAW double counting = 61624.36734530 -60001.71769386
entropy T*S EENTRO = 0.01710449
eigenvalues EBANDS = -2262.29921200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.52066633 eV
energy without entropy = -415.53777082 energy(sigma->0) = -415.52636783
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12967
total energy-change (2. order) :-0.2933226E+00 (-0.3809799E-02)
number of electron 674.0000010 magnetization 3.6089016
augmentation part 200.0660287 magnetization 2.8338527
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.464166 electrons x Angstroem
Tr[quadrupol] -14410.566993
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006303 eV
added-field ion interaction -38.559387 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20357E+00 rms(broyden)= 0.20357E+00
rms(prec ) = 0.21514E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4101
21.6477 2.2519 2.2519 1.8160 1.8160 1.7702 1.3998 1.3998 1.1114 1.1114
0.7757 0.7757 0.5713 0.5713 0.6655 0.6655 0.5492 0.5492 0.1206 0.3517
0.3304 0.3304 0.3127 0.2930 0.2637 0.2496 0.2452 0.2065 0.1957 0.1924
0.1660 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.08661339
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403469.56175927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.53981852
PAW double counting = 61649.57021856 -60027.54248077
entropy T*S EENTRO = 0.00888389
eigenvalues EBANDS = -2294.58890160
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.81398895 eV
energy without entropy = -415.82287284 energy(sigma->0) = -415.81695024
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11924
total energy-change (2. order) :-0.1048855E+00 (-0.1786617E-02)
number of electron 674.0000010 magnetization 3.0902752
augmentation part 200.1021579 magnetization 2.5486403
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.443515 electrons x Angstroem
Tr[quadrupol] -14410.552283
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005755 eV
added-field ion interaction -35.520571 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15821E+00 rms(broyden)= 0.15820E+00
rms(prec ) = 0.17376E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4043
21.8396 2.4644 2.4644 1.9658 1.9658 1.3868 1.3868 1.5174 1.1300 1.1300
0.8092 0.8092 0.5713 0.5713 0.6508 0.6508 0.6089 0.6089 0.4275 0.1206
0.3428 0.3428 0.3160 0.2952 0.2952 0.2496 0.2496 0.2437 0.2065 0.1957
0.1924 0.1660 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.12597795
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403454.44033501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.32055984
PAW double counting = 61646.67273227 -60024.83556936
entropy T*S EENTRO = 0.00393269
eigenvalues EBANDS = -2312.43979117
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.91887446 eV
energy without entropy = -415.92280715 energy(sigma->0) = -415.92018536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11020
total energy-change (2. order) :-0.9819346E-01 (-0.9668690E-03)
number of electron 674.0000010 magnetization 2.7489373
augmentation part 200.1305241 magnetization 2.3083858
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.391036 electrons x Angstroem
Tr[quadrupol] -14410.037180
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004473 eV
added-field ion interaction -30.150881 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12934E+00 rms(broyden)= 0.12933E+00
rms(prec ) = 0.14708E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3927
21.9617 2.6772 2.6772 1.9875 1.9875 1.3997 1.3997 1.4211 1.1185 1.1185
0.8315 0.8315 0.5714 0.5714 0.6712 0.6712 0.6251 0.6251 0.4539 0.1206
0.3717 0.3438 0.3438 0.3041 0.3041 0.2979 0.2517 0.2441 0.2441 0.2065
0.1957 0.1924 0.1660 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.49694934
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403432.69099955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.09439849
PAW double counting = 61663.32635341 -60041.77422162
entropy T*S EENTRO = 0.00203476
eigenvalues EBANDS = -2339.14520107
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.01706792 eV
energy without entropy = -416.01910268 energy(sigma->0) = -416.01774617
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10863
total energy-change (2. order) :-0.1198927E+00 (-0.7181924E-03)
number of electron 674.0000010 magnetization 2.2380346
augmentation part 200.1516551 magnetization 1.8709226
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.352003 electrons x Angstroem
Tr[quadrupol] -14409.537394
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003625 eV
added-field ion interaction -25.040757 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10385E+00 rms(broyden)= 0.10385E+00
rms(prec ) = 0.11366E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3911
22.2221 2.9044 2.9044 1.9773 1.9773 1.4225 1.4225 1.3913 1.1234 1.1234
0.9005 0.9005 0.7361 0.7361 0.5714 0.5714 0.6433 0.6433 0.4954 0.4462
0.1206 0.3457 0.3457 0.3113 0.2987 0.2987 0.2536 0.2459 0.2459 0.2065
0.1957 0.1924 0.1660 0.1653 0.1835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.60792178
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403412.85190487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.87663311
PAW double counting = 61674.82589846 -60053.45320159
entropy T*S EENTRO = 0.00102825
eigenvalues EBANDS = -2363.81695406
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.13696058 eV
energy without entropy = -416.13798883 energy(sigma->0) = -416.13730333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11743
total energy-change (2. order) :-0.1663376E+00 (-0.1123156E-02)
number of electron 674.0000010 magnetization 1.5797941
augmentation part 200.1764073 magnetization 1.3227589
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.292729 electrons x Angstroem
Tr[quadrupol] -14408.642688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002507 eV
added-field ion interaction -19.077368 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75546E-01 rms(broyden)= 0.75544E-01
rms(prec ) = 0.78387E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3856
22.5783 3.0311 3.0311 1.8413 1.8413 1.4405 1.4405 1.6284 1.1386 1.1386
0.9716 0.9716 0.7506 0.7506 0.5713 0.5713 0.6375 0.6375 0.5009 0.4210
0.4210 0.1206 0.3498 0.3498 0.3123 0.2979 0.2979 0.2509 0.2448 0.2479
0.2065 0.1957 0.1924 0.1660 0.1653 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.57242873
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403382.49674928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.58975376
PAW double counting = 61682.19263169 -60060.95163727
entropy T*S EENTRO = -0.00053421
eigenvalues EBANDS = -2399.88280990
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.30329813 eV
energy without entropy = -416.30276392 energy(sigma->0) = -416.30312006
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11247
total energy-change (2. order) :-0.1151894E+00 (-0.7732146E-03)
number of electron 674.0000010 magnetization 0.6836443
augmentation part 200.1900871 magnetization 0.5657811
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.239387 electrons x Angstroem
Tr[quadrupol] -14407.802446
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001677 eV
added-field ion interaction -14.172550 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56550E-01 rms(broyden)= 0.56548E-01
rms(prec ) = 0.58650E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4072
23.1127 3.3398 3.3398 2.2085 1.4605 1.4605 1.6120 1.6120 1.1171 1.1171
1.0914 1.0914 0.7932 0.5713 0.5713 0.7196 0.7196 0.6189 0.6189 0.5052
0.5052 0.1206 0.3456 0.3456 0.3364 0.3010 0.3010 0.2942 0.2512 0.2452
0.2452 0.2065 0.1957 0.1924 0.1660 0.1653 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.47807673
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403355.68986596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38930032
PAW double counting = 61676.19255044 -60054.90750735
entropy T*S EENTRO = -0.00115515
eigenvalues EBANDS = -2431.55350490
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41848754 eV
energy without entropy = -416.41733239 energy(sigma->0) = -416.41810249
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11760
total energy-change (2. order) :-0.9948899E-01 (-0.1063831E-02)
number of electron 674.0000010 magnetization -0.0198091
augmentation part 200.2001666 magnetization 0.0255812
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.172045 electrons x Angstroem
Tr[quadrupol] -14406.715436
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000866 eV
added-field ion interaction -9.672308 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47162E-01 rms(broyden)= 0.47160E-01
rms(prec ) = 0.52696E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4205
23.4999 3.6497 3.6497 2.3495 1.4609 1.4609 1.6100 1.6100 1.1845 1.1845
1.2131 0.9598 0.9598 0.7278 0.7278 0.5713 0.5713 0.6355 0.6355 0.5219
0.5219 0.4208 0.1206 0.3507 0.3507 0.3070 0.3011 0.3011 0.2867 0.2509
0.2452 0.2452 0.2065 0.1957 0.1924 0.1660 0.1653 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.97912928
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403325.48158246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20534283
PAW double counting = 61667.84758726 -60046.44328045
entropy T*S EENTRO = -0.00121967
eigenvalues EBANDS = -2466.29757164
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51797653 eV
energy without entropy = -416.51675686 energy(sigma->0) = -416.51756997
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12014
total energy-change (2. order) :-0.8815709E-01 (-0.1167699E-02)
number of electron 674.0000010 magnetization -0.3453063
augmentation part 200.2116613 magnetization -0.1828490
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.096497 electrons x Angstroem
Tr[quadrupol] -14405.393384
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000272 eV
added-field ion interaction -4.849219 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47199E-01 rms(broyden)= 0.47196E-01
rms(prec ) = 0.49648E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4428
23.8219 5.2516 2.6761 2.6761 1.6964 1.6964 1.4560 1.4560 1.5420 1.1586
1.1586 0.9904 0.9904 0.7498 0.7498 0.5713 0.5713 0.6738 0.6738 0.5973
0.4700 0.4700 0.1206 0.3576 0.3576 0.3304 0.3054 0.3001 0.3001 0.2663
0.2505 0.2450 0.2450 0.2065 0.1957 0.1924 0.1660 0.1653 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.80281266
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403291.35627223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02491309
PAW double counting = 61675.63126664 -60054.23977366
entropy T*S EENTRO = -0.00087249
eigenvalues EBANDS = -2505.14182596
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60613362 eV
energy without entropy = -416.60526113 energy(sigma->0) = -416.60584279
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11574
total energy-change (2. order) :-0.7589393E-01 (-0.8677170E-03)
number of electron 674.0000010 magnetization -0.1758279
augmentation part 200.2159677 magnetization 0.0189786
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.041411 electrons x Angstroem
Tr[quadrupol] -14404.166303
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction -1.957434 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50669E-01 rms(broyden)= 0.50668E-01
rms(prec ) = 0.53322E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4538
23.7133 6.2578 2.7726 2.7726 1.4583 1.4583 1.7484 1.6592 1.6592 1.0776
1.0776 1.1053 1.1053 0.7530 0.7530 0.5713 0.5713 0.7338 0.7338 0.5822
0.4801 0.4801 0.4813 0.1206 0.3560 0.3393 0.3393 0.3073 0.2963 0.2963
0.2572 0.2517 0.2448 0.2448 0.2065 0.1957 0.1924 0.1660 0.1653 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.69481922
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403263.28261570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88913788
PAW double counting = 61688.46157031 -60067.09520056
entropy T*S EENTRO = -0.00063510
eigenvalues EBANDS = -2536.02272193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68202755 eV
energy without entropy = -416.68139245 energy(sigma->0) = -416.68181585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11078
total energy-change (2. order) :-0.3740409E-01 (-0.4218756E-03)
number of electron 674.0000010 magnetization 0.1039409
augmentation part 200.2118330 magnetization 0.2311068
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.031374 electrons x Angstroem
Tr[quadrupol] -14403.666002
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction -1.389422 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39747E-01 rms(broyden)= 0.39747E-01
rms(prec ) = 0.41984E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4591
23.3483 7.0243 3.0623 3.0623 1.8454 1.4622 1.4622 1.5522 1.5522 1.1907
1.1907 1.0575 1.0575 0.7800 0.7800 0.8018 0.8018 0.5713 0.5713 0.5412
0.5412 0.5314 0.5314 0.1206 0.3895 0.3498 0.3498 0.3081 0.3081 0.2960
0.2960 0.2520 0.2505 0.2454 0.2438 0.2065 0.1957 0.1924 0.1660 0.1653
0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.26285310
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403254.43167786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84777259
PAW double counting = 61693.54895390 -60072.16487254
entropy T*S EENTRO = -0.00115991
eigenvalues EBANDS = -2545.45491925
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71943164 eV
energy without entropy = -416.71827173 energy(sigma->0) = -416.71904500
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11384
total energy-change (2. order) :-0.4370780E-01 (-0.4289698E-03)
number of electron 674.0000010 magnetization 0.0778918
augmentation part 200.2050903 magnetization 0.1063277
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.042303 electrons x Angstroem
Tr[quadrupol] -14403.465744
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000052 eV
added-field ion interaction -1.747170 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26525E-01 rms(broyden)= 0.26525E-01
rms(prec ) = 0.28435E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4706
23.1509 7.9773 3.1879 3.1879 1.4626 1.4626 1.7948 1.4747 1.4747 1.3781
1.3781 1.1197 1.1197 0.8327 0.8327 0.7702 0.7702 0.5713 0.5713 0.6185
0.6185 0.6087 0.4732 0.4732 0.1206 0.3571 0.3571 0.3362 0.3088 0.3037
0.2937 0.2937 0.2505 0.2505 0.2442 0.2442 0.2065 0.1957 0.1924 0.1660
0.1653 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.90508125
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403253.39237349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81609893
PAW double counting = 61693.75259164 -60072.34467685
entropy T*S EENTRO = -0.00156022
eigenvalues EBANDS = -2546.17191901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76313943 eV
energy without entropy = -416.76157921 energy(sigma->0) = -416.76261936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10878
total energy-change (2. order) :-0.5635489E-01 (-0.1737114E-03)
number of electron 674.0000010 magnetization -0.0751502
augmentation part 200.2030591 magnetization -0.0614091
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.052097 electrons x Angstroem
Tr[quadrupol] -14403.377732
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000079 eV
added-field ion interaction -2.151676 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23284E-01 rms(broyden)= 0.23284E-01
rms(prec ) = 0.25799E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4895
23.1336 9.2733 3.2178 3.2178 1.8425 1.8425 1.4626 1.4626 1.4691 1.4691
1.2611 1.1305 1.1305 0.8886 0.8886 0.7536 0.7536 0.5713 0.5713 0.7002
0.6232 0.5801 0.4845 0.4845 0.4151 0.1206 0.3499 0.3499 0.3284 0.3114
0.2970 0.2970 0.2837 0.2503 0.2491 0.2453 0.2435 0.2065 0.1957 0.1924
0.1660 0.1653 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.50054832
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403253.06610310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76348995
PAW double counting = 61692.11546961 -60070.71059225
entropy T*S EENTRO = -0.00170368
eigenvalues EBANDS = -2546.09422151
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81949433 eV
energy without entropy = -416.81779065 energy(sigma->0) = -416.81892643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11083
total energy-change (2. order) :-0.5999410E-01 (-0.1289509E-03)
number of electron 674.0000010 magnetization -0.1239269
augmentation part 200.2018909 magnetization -0.0835736
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.057792 electrons x Angstroem
Tr[quadrupol] -14403.174431
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000098 eV
added-field ion interaction -4.456089 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20197E-01 rms(broyden)= 0.20197E-01
rms(prec ) = 0.22254E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5009
23.1229 10.2846 3.2098 3.2098 1.9195 1.9195 1.4628 1.4628 1.4617 1.4617
1.3237 1.1749 1.1749 0.9418 0.9418 0.7450 0.7450 0.5713 0.5713 0.7318
0.6669 0.6086 0.6086 0.4721 0.4721 0.1206 0.3776 0.3474 0.3474 0.3211
0.3062 0.2975 0.2975 0.2759 0.2496 0.2496 0.2447 0.2438 0.2065 0.1957
0.1924 0.1660 0.1653 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.19611664
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403252.36244564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70970654
PAW double counting = 61688.68927381 -60067.27058843
entropy T*S EENTRO = -0.00161739
eigenvalues EBANDS = -2544.51355229
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87948843 eV
energy without entropy = -416.87787104 energy(sigma->0) = -416.87894930
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10877
total energy-change (2. order) :-0.3369976E-01 (-0.6643866E-04)
number of electron 674.0000010 magnetization -0.0131554
augmentation part 200.2004023 magnetization 0.0402084
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.069135 electrons x Angstroem
Tr[quadrupol] -14403.220464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000140 eV
added-field ion interaction -3.886773 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19099E-01 rms(broyden)= 0.19098E-01
rms(prec ) = 0.22635E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5107
23.2837 9.8731 2.7254 1.5087 1.5087 1.9234 1.8233 1.8233 1.5462 1.5462
1.1465 0.9176 0.9176 0.7405 0.7405 0.7314 0.7314 0.5584 0.5584 0.4665
0.4665 0.4002 0.3683 0.3683 0.1521 0.1707 0.1669 0.1669 0.3313 0.1959
0.1924 0.2063 0.3156 0.2974 0.2974 0.2727 0.2426 0.2492 0.2492 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.76539044
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403253.20544932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68886494
PAW double counting = 61686.68608244 -60065.24955327
entropy T*S EENTRO = -0.00143542
eigenvalues EBANDS = -2544.27070633
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91318819 eV
energy without entropy = -416.91175277 energy(sigma->0) = -416.91270971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11622
total energy-change (2. order) : 0.7786005E-02 (-0.8426819E-04)
number of electron 674.0000010 magnetization -0.0022960
augmentation part 200.1949378 magnetization 0.0218487
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.098859 electrons x Angstroem
Tr[quadrupol] -14403.524913
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000286 eV
added-field ion interaction -4.967938 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11266E-01 rms(broyden)= 0.11264E-01
rms(prec ) = 0.14557E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5080
23.2037 10.3246 2.7541 2.3628 1.5115 1.5115 1.5726 1.5726 1.6432 1.6432
1.4047 0.9287 0.9287 0.8241 0.8241 0.7373 0.7373 0.5717 0.5717 0.4838
0.4838 0.4062 0.4062 0.3618 0.1532 0.3418 0.1669 0.1669 0.1712 0.3219
0.1959 0.1924 0.2061 0.3021 0.2985 0.2896 0.2658 0.2425 0.2492 0.2492
0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.68407928
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403261.80117095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72833233
PAW double counting = 61683.29157495 -60061.82792526
entropy T*S EENTRO = -0.00140118
eigenvalues EBANDS = -2534.65250968
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90540218 eV
energy without entropy = -416.90400101 energy(sigma->0) = -416.90493512
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10917
total energy-change (2. order) :-0.3484047E-01 (-0.3591823E-04)
number of electron 674.0000010 magnetization -0.0281891
augmentation part 200.1918504 magnetization -0.0092828
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.109397 electrons x Angstroem
Tr[quadrupol] -14403.608009
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000350 eV
added-field ion interaction -5.171075 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68204E-02 rms(broyden)= 0.68198E-02
rms(prec ) = 0.80180E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5269
23.2947 11.1030 3.0392 2.5520 1.5146 1.5146 1.7973 1.5562 1.5562 1.6032
1.6032 0.9290 0.9290 0.9223 0.7312 0.7312 0.6297 0.6297 0.6485 0.6485
0.5135 0.4990 0.4281 0.1431 0.3781 0.1662 0.1662 0.1687 0.3663 0.1924
0.1958 0.2066 0.3274 0.3274 0.2989 0.2989 0.2797 0.2536 0.2425 0.2452
0.2486 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.48087809
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403264.37218740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70695140
PAW double counting = 61684.09989520 -60062.64299583
entropy T*S EENTRO = -0.00142162
eigenvalues EBANDS = -2531.88498082
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94024266 eV
energy without entropy = -416.93882104 energy(sigma->0) = -416.93976878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10433
total energy-change (2. order) :-0.2387451E-01 (-0.2336784E-04)
number of electron 674.0000010 magnetization -0.0753999
augmentation part 200.1900393 magnetization -0.0570947
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.118897 electrons x Angstroem
Tr[quadrupol] -14403.686615
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000414 eV
added-field ion interaction -5.265398 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56960E-02 rms(broyden)= 0.56956E-02
rms(prec ) = 0.68859E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5277
23.4588 11.5071 3.4348 2.6869 1.5111 1.5111 1.8249 1.5560 1.5560 1.4448
1.4448 1.0993 0.9268 0.9268 0.7741 0.7741 0.7384 0.7384 0.5796 0.5796
0.5319 0.4755 0.4755 0.3862 0.3862 0.1429 0.3474 0.3474 0.1661 0.1661
0.1686 0.1958 0.1924 0.2064 0.3175 0.2995 0.2995 0.2785 0.2507 0.2507
0.2426 0.2468 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.38649217
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403266.42626508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69157069
PAW double counting = 61683.33394005 -60061.87468670
entropy T*S EENTRO = -0.00146905
eigenvalues EBANDS = -2529.74731757
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96411717 eV
energy without entropy = -416.96264812 energy(sigma->0) = -416.96362749
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8910
total energy-change (2. order) :-0.8216047E-02 (-0.7401561E-05)
number of electron 674.0000010 magnetization -0.0807074
augmentation part 200.1906064 magnetization -0.0554788
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.125284 electrons x Angstroem
Tr[quadrupol] -14403.736861
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000459 eV
added-field ion interaction -5.548225 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56999E-02 rms(broyden)= 0.56997E-02
rms(prec ) = 0.68125E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5323
23.5202 11.7255 3.6955 2.7562 1.5194 1.5194 1.9010 1.9010 1.5583 1.5583
1.2410 1.2410 0.9189 0.9189 0.8355 0.7396 0.7396 0.7219 0.7219 0.5893
0.5893 0.5169 0.5169 0.1403 0.3946 0.3946 0.1661 0.1661 0.1684 0.3583
0.3453 0.1924 0.1958 0.2064 0.3248 0.3161 0.2982 0.2982 0.2768 0.2426
0.2441 0.2465 0.2506 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.10361894
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403267.60998462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68534079
PAW double counting = 61682.02725262 -60060.56672980
entropy T*S EENTRO = -0.00145248
eigenvalues EBANDS = -2528.28399699
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97233321 eV
energy without entropy = -416.97088073 energy(sigma->0) = -416.97184905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8165
total energy-change (2. order) :-0.3231506E-02 (-0.4138956E-05)
number of electron 674.0000010 magnetization -0.0238488
augmentation part 200.1908309 magnetization 0.0008189
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.129852 electrons x Angstroem
Tr[quadrupol] -14403.787897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000493 eV
added-field ion interaction -5.750533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48073E-02 rms(broyden)= 0.48071E-02
rms(prec ) = 0.52331E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3751
16.9026 10.5087 3.2867 2.5699 1.9519 1.5751 1.5751 1.4340 1.1859 1.1859
0.9898 0.9898 0.9193 0.9193 0.6726 0.6726 0.6357 0.5837 0.5471 0.5471
0.1306 0.4148 0.4148 0.3997 0.3496 0.1687 0.1678 0.1657 0.1924 0.2064
0.3270 0.3128 0.3001 0.2946 0.2762 0.2421 0.2421 0.2525 0.2475 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.90127733
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403268.82247909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68422164
PAW double counting = 61681.41745376 -60059.95574821
entropy T*S EENTRO = -0.00145370
eigenvalues EBANDS = -2526.87245478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97556472 eV
energy without entropy = -416.97411102 energy(sigma->0) = -416.97508015
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7632
total energy-change (2. order) :-0.8627597E-03 (-0.3315146E-05)
number of electron 674.0000010 magnetization -0.0218392
augmentation part 200.1905625 magnetization -0.0102432
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.133130 electrons x Angstroem
Tr[quadrupol] -14403.600654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000519 eV
added-field ion interaction -10.265045 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26055E-02 rms(broyden)= 0.26052E-02
rms(prec ) = 0.31207E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3835
16.9048 11.0132 3.5848 2.5743 1.9901 1.7192 1.7192 1.1848 1.1848 1.3808
1.0324 1.0324 0.8749 0.8749 0.8548 0.6620 0.6620 0.5500 0.5500 0.5814
0.5322 0.4025 0.4025 0.1278 0.3588 0.3481 0.1657 0.1690 0.1676 0.1923
0.2063 0.3250 0.3068 0.2964 0.2874 0.2749 0.2420 0.2420 0.2516 0.2475
0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.38674014
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403269.73557505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68667889
PAW double counting = 61681.37561444 -60059.90872168
entropy T*S EENTRO = -0.00148271
eigenvalues EBANDS = -2521.45329983
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97642748 eV
energy without entropy = -416.97494477 energy(sigma->0) = -416.97593324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7122
total energy-change (2. order) :-0.1562580E-02 (-0.2017034E-05)
number of electron 674.0000010 magnetization -0.0200115
augmentation part 200.1905619 magnetization -0.0113859
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.137887 electrons x Angstroem
Tr[quadrupol] -14403.536077
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000556 eV
added-field ion interaction -12.688853 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24098E-02 rms(broyden)= 0.24095E-02
rms(prec ) = 0.31566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3811
16.9150 11.2069 3.8628 2.5748 1.9449 1.7846 1.7846 1.2223 1.2223 1.3807
1.0143 1.0143 0.9243 0.9243 0.8885 0.6614 0.6614 0.5673 0.5673 0.6127
0.5778 0.4606 0.1255 0.4054 0.3983 0.3648 0.1666 0.1666 0.1683 0.1923
0.2065 0.3365 0.3178 0.3016 0.2982 0.2804 0.2731 0.2417 0.2423 0.2514
0.2476 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.96289397
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403270.82562654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68671362
PAW double counting = 61681.10066588 -60059.63322486
entropy T*S EENTRO = -0.00149781
eigenvalues EBANDS = -2517.94153265
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97799006 eV
energy without entropy = -416.97649225 energy(sigma->0) = -416.97749079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6523
total energy-change (2. order) :-0.7211170E-03 (-0.8539475E-06)
number of electron 674.0000010 magnetization -0.0156297
augmentation part 200.1904948 magnetization -0.0081396
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.140394 electrons x Angstroem
Tr[quadrupol] -14403.519750
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000577 eV
added-field ion interaction -13.757279 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16412E-02 rms(broyden)= 0.16408E-02
rms(prec ) = 0.19380E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3797
16.9186 11.4942 3.9823 2.5695 1.8937 1.7721 1.7721 1.2705 1.2705 1.3352
1.2875 0.9918 0.9918 0.9594 0.9594 0.6622 0.6622 0.7091 0.5686 0.5686
0.5764 0.5496 0.1190 0.4016 0.4016 0.3797 0.3455 0.1683 0.1665 0.1665
0.1923 0.2067 0.3316 0.3174 0.3000 0.2929 0.2769 0.2669 0.2415 0.2415
0.2519 0.2477 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.89444752
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403271.53738577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68744396
PAW double counting = 61681.06775015 -60059.60074573
entropy T*S EENTRO = -0.00149891
eigenvalues EBANDS = -2516.16234073
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97871118 eV
energy without entropy = -416.97721227 energy(sigma->0) = -416.97821154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6526
total energy-change (2. order) :-0.6193409E-03 (-0.7805780E-06)
number of electron 674.0000010 magnetization -0.0152969
augmentation part 200.1904056 magnetization -0.0093405
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.142030 electrons x Angstroem
Tr[quadrupol] -14403.540709
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000590 eV
added-field ion interaction -13.917550 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13602E-02 rms(broyden)= 0.13597E-02
rms(prec ) = 0.15309E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3677
16.8995 11.5961 3.9562 2.5417 1.8669 1.7455 1.7455 1.7040 1.2853 1.2853
1.4031 0.9781 0.9781 0.9081 0.9081 0.7577 0.6652 0.6652 0.6872 0.5704
0.5445 0.5445 0.4700 0.0923 0.4157 0.3861 0.3636 0.3429 0.1686 0.1658
0.1665 0.1923 0.2067 0.3230 0.3008 0.2957 0.2899 0.2763 0.2562 0.2418
0.2418 0.2494 0.2494 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.73416348
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403272.13298360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68817545
PAW double counting = 61681.19343130 -60059.72689904
entropy T*S EENTRO = -0.00149609
eigenvalues EBANDS = -2515.40734034
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97933052 eV
energy without entropy = -416.97783443 energy(sigma->0) = -416.97883182
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5558
total energy-change (2. order) :-0.3255057E-03 (-0.4316747E-06)
number of electron 674.0000010 magnetization -0.0121827
augmentation part 200.1904276 magnetization -0.0068978
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.142926 electrons x Angstroem
Tr[quadrupol] -14403.548918
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000598 eV
added-field ion interaction -14.005369 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10621E-02 rms(broyden)= 0.10616E-02
rms(prec ) = 0.12294E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2713
12.1578 9.5168 4.3055 2.3037 2.0264 1.8737 1.8737 1.5861 1.1601 1.1601
0.9310 0.9310 0.8730 0.8730 0.8231 0.6462 0.6462 0.6546 0.5388 0.5388
0.4968 0.1015 0.3851 0.3851 0.1644 0.1668 0.1686 0.1923 0.3416 0.3358
0.3159 0.3001 0.2859 0.2859 0.2753 0.2431 0.2431 0.2503 0.2477 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.64633657
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403272.40281135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68833160
PAW double counting = 61681.27935321 -60059.81303269
entropy T*S EENTRO = -0.00149749
eigenvalues EBANDS = -2515.04995421
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97965602 eV
energy without entropy = -416.97815854 energy(sigma->0) = -416.97915686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4554
total energy-change (2. order) :-0.1629857E-03 (-0.1894532E-06)
number of electron 674.0000010 magnetization -0.0126922
augmentation part 200.1904214 magnetization -0.0085566
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.143395 electrons x Angstroem
Tr[quadrupol] -14403.573323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000602 eV
added-field ion interaction -13.623487 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75550E-03 rms(broyden)= 0.75480E-03
rms(prec ) = 0.79656E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2716
12.2089 8.7873 5.1151 2.6824 2.2140 1.9894 1.6829 1.6829 0.9326 0.9326
1.1607 1.1607 0.9385 0.9385 0.8342 0.6373 0.6373 0.6757 0.5643 0.5643
0.5303 0.0980 0.3930 0.3930 0.1655 0.1655 0.1684 0.1923 0.3415 0.3380
0.3296 0.3000 0.3116 0.2857 0.2769 0.2735 0.2438 0.2438 0.2461 0.2481
0.2519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.02821464
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403272.54098027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68840310
PAW double counting = 61681.31810440 -60059.85196224
entropy T*S EENTRO = -0.00150256
eigenvalues EBANDS = -2515.29371440
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97981901 eV
energy without entropy = -416.97831645 energy(sigma->0) = -416.97931816
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4606
total energy-change (2. order) :-0.1312852E-03 (-0.1917479E-06)
number of electron 674.0000010 magnetization -0.0029815
augmentation part 200.1904418 magnetization 0.0009480
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.143977 electrons x Angstroem
Tr[quadrupol] -14403.600672
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000606 eV
added-field ion interaction -13.249227 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71066E-03 rms(broyden)= 0.70993E-03
rms(prec ) = 0.74100E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2794
12.1874 9.1323 5.6230 2.8659 2.2818 1.9634 1.5858 1.5858 1.0205 1.0205
1.1884 1.1884 0.9391 0.9075 0.7608 0.7608 0.6650 0.6650 0.6367 0.5409
0.5207 0.5207 0.0914 0.3882 0.3882 0.1640 0.1660 0.1683 0.1923 0.3412
0.3377 0.2214 0.3172 0.3003 0.2943 0.2860 0.2753 0.2439 0.2439 0.2481
0.2546 0.2521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.40247000
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403272.74237538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68857844
PAW double counting = 61681.33775569 -60059.87195807
entropy T*S EENTRO = -0.00149942
eigenvalues EBANDS = -2515.46653988
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97995029 eV
energy without entropy = -416.97845088 energy(sigma->0) = -416.97945049
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6188
total energy-change (2. order) :-0.8081141E-04 (-0.3352189E-06)
number of electron 674.0000010 magnetization -0.0040518
augmentation part 200.1903136 magnetization -0.0024628
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.141734 electrons x Angstroem
Tr[quadrupol] -14403.994860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000588 eV
added-field ion interaction -5.430954 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21100E-02 rms(broyden)= 0.21097E-02
rms(prec ) = 0.31155E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2755
12.2628 9.1433 5.5329 3.1389 2.2812 1.9414 1.5973 1.5973 1.4296 1.0200
1.0200 1.1738 1.1738 0.8229 0.7259 0.7259 0.7416 0.6515 0.6515 0.0298
0.5506 0.5506 0.5120 0.5120 0.3902 0.3758 0.1682 0.1650 0.1654 0.1923
0.3401 0.3276 0.3154 0.2252 0.3001 0.2941 0.2854 0.2742 0.2545 0.2516
0.2438 0.2438 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.22076200
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403272.94366078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68905944
PAW double counting = 61681.44046327 -60059.97481213
entropy T*S EENTRO = -0.00149940
eigenvalues EBANDS = -2523.08396183
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98003111 eV
energy without entropy = -416.97853170 energy(sigma->0) = -416.97953130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2989
total energy-change (2. order) :-0.1505676E-04 (-0.3196247E-07)
number of electron 674.0000010 magnetization -0.0044119
augmentation part 200.1903391 magnetization -0.0027093
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.140949 electrons x Angstroem
Tr[quadrupol] -14404.165449
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000581 eV
added-field ion interaction -2.036576 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21138E-02 rms(broyden)= 0.21136E-02
rms(prec ) = 0.31411E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2742
12.6266 9.0483 5.4169 3.2310 2.2828 1.8975 1.8975 1.6126 1.6126 1.0277
1.0277 1.1446 1.1446 0.7928 0.7928 0.7878 0.7878 0.6281 0.6281 0.0316
0.6755 0.5279 0.5140 0.5140 0.3955 0.3776 0.3681 0.1681 0.1646 0.1655
0.1924 0.3313 0.3313 0.2199 0.3120 0.2987 0.2886 0.2886 0.2738 0.2545
0.2511 0.2471 0.2435 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.61514618
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403272.91965673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68890869
PAW double counting = 61681.43093418 -60059.96530933
entropy T*S EENTRO = -0.00149932
eigenvalues EBANDS = -2526.50218816
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98004616 eV
energy without entropy = -416.97854684 energy(sigma->0) = -416.97954639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2617
total energy-change (2. order) :-0.1656564E-04 (-0.1239324E-07)
number of electron 674.0000010 magnetization -0.0007407
augmentation part 200.1903308 magnetization 0.0009592
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.141208 electrons x Angstroem
Tr[quadrupol] -14404.250328
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000583 eV
added-field ion interaction -0.355077 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10983E-02 rms(broyden)= 0.10978E-02
rms(prec ) = 0.16262E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2017
11.5675 7.0091 4.7311 2.6261 2.1092 1.7105 1.7105 1.0658 1.0658 1.1602
1.1602 1.1124 0.7154 0.7154 0.0178 0.7692 0.7692 0.7032 0.7032 0.5465
0.5179 0.5179 0.4711 0.1651 0.1679 0.1920 0.3822 0.3712 0.3569 0.2142
0.3263 0.3014 0.3086 0.2843 0.2742 0.2615 0.2550 0.2431 0.2448 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.29664289
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403272.90445687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68879250
PAW double counting = 61681.41786005 -60059.95224582
entropy T*S EENTRO = -0.00150195
eigenvalues EBANDS = -2528.19877186
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98006273 eV
energy without entropy = -416.97856078 energy(sigma->0) = -416.97956208
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5763
total energy-change (2. order) :-0.5653952E-04 (-0.2547493E-06)
number of electron 674.0000010 magnetization 0.0004389
augmentation part 200.1902417 magnetization 0.0010993
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.142739 electrons x Angstroem
Tr[quadrupol] -14404.275972
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000596 eV
added-field ion interaction 0.066952 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10373E-02 rms(broyden)= 0.10366E-02
rms(prec ) = 0.15124E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1973
11.5690 7.0186 5.0206 2.6992 2.1071 1.7149 1.7149 1.1441 1.1441 1.2898
1.0955 1.0955 0.8728 0.8728 0.6570 0.6570 0.7024 0.7024 0.0112 0.5577
0.5215 0.5215 0.4622 0.4224 0.1654 0.1679 0.3778 0.3581 0.1919 0.3370
0.2126 0.3216 0.2976 0.3043 0.2751 0.2622 0.2589 0.2589 0.2380 0.2440
0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.71865975
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403272.98229304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68890115
PAW double counting = 61681.40545357 -60059.93960890
entropy T*S EENTRO = -0.00150712
eigenvalues EBANDS = -2528.54334301
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98011927 eV
energy without entropy = -416.97861215 energy(sigma->0) = -416.97961689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3303
total energy-change (2. order) :-0.5088373E-04 (-0.4322144E-07)
number of electron 674.0000010 magnetization 0.0002304
augmentation part 200.1902319 magnetization 0.0004926
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.143271 electrons x Angstroem
Tr[quadrupol] -14404.280263
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000601 eV
added-field ion interaction 0.067202 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10689E-02 rms(broyden)= 0.10684E-02
rms(prec ) = 0.15755E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1938
11.5727 6.9818 5.3454 2.7156 2.1281 1.6849 1.6849 1.4361 1.4361 1.1533
1.1533 0.9389 0.9389 0.6516 0.6516 0.0123 0.6967 0.6967 0.6954 0.6454
0.5183 0.5183 0.5296 0.4403 0.4403 0.1652 0.1677 0.3745 0.3603 0.1917
0.1922 0.3222 0.3056 0.3056 0.2942 0.2786 0.2734 0.2625 0.2406 0.2489
0.2441 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.71890481
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403273.05831596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68900967
PAW double counting = 61681.38620947 -60059.92025069
entropy T*S EENTRO = -0.00150608
eigenvalues EBANDS = -2528.46783970
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98017015 eV
energy without entropy = -416.97866407 energy(sigma->0) = -416.97966812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2586
total energy-change (2. order) :-0.3760915E-04 (-0.1219601E-07)
number of electron 674.0000010 magnetization 0.0001665
augmentation part 200.1902325 magnetization 0.0004382
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.143713 electrons x Angstroem
Tr[quadrupol] -14404.283045
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000604 eV
added-field ion interaction 0.067409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12289E-02 rms(broyden)= 0.12285E-02
rms(prec ) = 0.18143E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1907
11.5879 7.0098 5.3722 2.7095 2.1267 1.7251 1.7251 1.5340 1.4738 1.2026
1.2026 0.9314 0.9314 0.6819 0.6819 0.7853 0.7041 0.7041 0.7056 0.0097
0.6251 0.5248 0.5248 0.4571 0.4571 0.3860 0.3808 0.3649 0.1679 0.1653
0.1880 0.1921 0.2204 0.3235 0.3105 0.2992 0.2857 0.2745 0.2599 0.2519
0.2430 0.2462 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.71910852
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403273.10365290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68906333
PAW double counting = 61681.36973085 -60059.90388628
entropy T*S EENTRO = -0.00150672
eigenvalues EBANDS = -2528.42268288
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98020776 eV
energy without entropy = -416.97870104 energy(sigma->0) = -416.97970552
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2238
total energy-change (2. order) :-0.2561858E-04 (-0.3796190E-08)
number of electron 674.0000010 magnetization -0.0009580
augmentation part 200.1902429 magnetization -0.0006743
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.143726 electrons x Angstroem
Tr[quadrupol] -14404.284730
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000604 eV
added-field ion interaction 0.067415 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63986E-03 rms(broyden)= 0.63903E-03
rms(prec ) = 0.94560E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1907
11.5870 6.8486 5.5254 2.7092 2.2602 1.8632 1.6465 1.6465 1.4613 1.2851
1.2851 0.9754 0.9754 0.6911 0.6911 0.7242 0.7242 0.7862 0.7439 0.6918
0.0119 0.6284 0.5194 0.5194 0.4468 0.3898 0.3898 0.3785 0.3535 0.1676
0.1653 0.1803 0.1920 0.3202 0.2182 0.3056 0.2929 0.2349 0.2790 0.2708
0.2582 0.2582 0.2439 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.71911462
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403273.12805274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68909001
PAW double counting = 61681.37518628 -60059.90949088
entropy T*S EENTRO = -0.00150472
eigenvalues EBANDS = -2528.39819428
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98023338 eV
energy without entropy = -416.97872866 energy(sigma->0) = -416.97973181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2678
total energy-change (2. order) :-0.5104160E-04 (-0.1745164E-07)
number of electron 674.0000010 magnetization -0.0002128
augmentation part 200.1902520 magnetization 0.0002660
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.144239 electrons x Angstroem
Tr[quadrupol] -14404.266201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000609 eV
added-field ion interaction -0.362700 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52785E-03 rms(broyden)= 0.52687E-03
rms(prec ) = 0.77119E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1759
10.9544 7.0782 3.9758 2.1022 2.1022 2.0071 1.8523 1.3743 1.3743 1.2441
1.1904 0.9600 0.9600 0.7422 0.7422 0.7077 0.0090 0.5816 0.5258 0.5258
0.5149 0.4159 0.4159 0.4216 0.1650 0.1677 0.1832 0.3621 0.3621 0.3555
0.1989 0.3275 0.3054 0.2401 0.2439 0.2453 0.2526 0.2733 0.2873 0.2873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.28899471
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403273.17579037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68907883
PAW double counting = 61681.36094077 -60059.89541518
entropy T*S EENTRO = -0.00150512
eigenvalues EBANDS = -2527.92020638
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98028442 eV
energy without entropy = -416.97877930 energy(sigma->0) = -416.97978271
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2564
total energy-change (2. order) :-0.1998791E-04 (-0.1425836E-07)
number of electron 674.0000010 magnetization -0.0009032
augmentation part 200.1902510 magnetization -0.0006646
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.144542 electrons x Angstroem
Tr[quadrupol] -14404.246821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000611 eV
added-field ion interaction -0.794722 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29370E-03 rms(broyden)= 0.29193E-03
rms(prec ) = 0.42739E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1756
10.9511 7.3308 3.9770 2.2832 2.2832 1.9635 1.9635 1.3895 1.3895 1.3356
1.0715 1.0715 0.8770 0.7495 0.7495 0.6911 0.0088 0.5726 0.5726 0.5521
0.5081 0.4617 0.4313 0.1652 0.1677 0.1916 0.1832 0.3910 0.3910 0.3593
0.3593 0.3484 0.3276 0.3035 0.2861 0.2884 0.2731 0.2371 0.2527 0.2442
0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.85696990
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403273.21943904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68913566
PAW double counting = 61681.35854141 -60059.89300636
entropy T*S EENTRO = -0.00150493
eigenvalues EBANDS = -2527.44461938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98030441 eV
energy without entropy = -416.97879948 energy(sigma->0) = -416.97980277
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2587
total energy-change (2. order) :-0.2115422E-04 (-0.1368671E-07)
number of electron 674.0000010 magnetization -0.0003275
augmentation part 200.1902591 magnetization 0.0000129
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.144805 electrons x Angstroem
Tr[quadrupol] -14404.225566
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000613 eV
added-field ion interaction -1.228212 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34653E-03 rms(broyden)= 0.34504E-03
rms(prec ) = 0.50786E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1854
10.9507 7.4027 4.1650 2.4930 2.4930 2.0058 2.0058 1.4864 1.4864 1.4274
1.0962 1.0962 0.8418 0.7912 0.7912 0.6944 0.6944 0.0088 0.5862 0.5214
0.5214 0.5180 0.4123 0.4123 0.4103 0.3575 0.3575 0.1651 0.1677 0.1876
0.1829 0.3543 0.3283 0.2234 0.3034 0.2910 0.2885 0.2728 0.2546 0.2546
0.2391 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.42347768
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403273.22374967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68907521
PAW double counting = 61681.34864657 -60059.88312039
entropy T*S EENTRO = -0.00150489
eigenvalues EBANDS = -2527.00676841
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98032556 eV
energy without entropy = -416.97882067 energy(sigma->0) = -416.97982393
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2555
total energy-change (2. order) :-0.1533875E-04 (-0.1525603E-07)
number of electron 674.0000010 magnetization -0.0006013
augmentation part 200.1902564 magnetization -0.0004457
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.145033 electrons x Angstroem
Tr[quadrupol] -14404.204659
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000615 eV
added-field ion interaction -1.662873 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22234E-03 rms(broyden)= 0.22000E-03
rms(prec ) = 0.32834E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2023
10.9612 7.9396 4.2419 2.5995 2.5995 2.0451 2.0451 1.7361 1.4935 1.4935
1.1450 1.0763 0.8928 0.8928 0.7856 0.7202 0.7202 0.0094 0.5950 0.5568
0.5181 0.5181 0.4189 0.4189 0.4237 0.3994 0.1651 0.1677 0.1784 0.1857
0.3574 0.3574 0.2117 0.3556 0.3279 0.3034 0.2902 0.2902 0.2731 0.2525
0.2525 0.2407 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.98881501
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403273.23899278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68908744
PAW double counting = 61681.34964651 -60059.88403645
entropy T*S EENTRO = -0.00150476
eigenvalues EBANDS = -2526.55697421
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98034090 eV
energy without entropy = -416.97883614 energy(sigma->0) = -416.97983932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2648
total energy-change (2. order) :-0.1307215E-04 (-0.1575371E-07)
number of electron 674.0000010 magnetization -0.0002992
augmentation part 200.1902595 magnetization -0.0001135
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.145150 electrons x Angstroem
Tr[quadrupol] -14404.182893
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000616 eV
added-field ion interaction -2.097283 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12217E-03 rms(broyden)= 0.11787E-03
rms(prec ) = 0.17467E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2188
10.9685 8.0302 4.8347 3.2937 2.1716 2.1716 2.0273 1.8106 1.4812 1.4812
1.2774 1.0401 1.0401 0.8482 0.7662 0.7662 0.7028 0.7028 0.0088 0.5981
0.5286 0.5286 0.4721 0.4208 0.4208 0.4247 0.1651 0.1677 0.1785 0.1841
0.2044 0.3653 0.3653 0.3585 0.3497 0.3280 0.3031 0.2870 0.2907 0.2731
0.2522 0.2522 0.2407 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.55440445
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403273.23445691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68904636
PAW double counting = 61681.34979910 -60059.88411331
entropy T*S EENTRO = -0.00150454
eigenvalues EBANDS = -2526.12714746
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98035397 eV
energy without entropy = -416.97884944 energy(sigma->0) = -416.97985246
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2660
total energy-change (2. order) :-0.1107997E-04 (-0.1725112E-07)
number of electron 674.0000010 magnetization -0.0003585
augmentation part 200.1902563 magnetization -0.0002555
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.145283 electrons x Angstroem
Tr[quadrupol] -14404.138894
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000617 eV
added-field ion interaction -2.966151 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10017E-03 rms(broyden)= 0.94880E-04
rms(prec ) = 0.13893E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1354
10.8831 4.4725 3.5757 2.3699 2.0877 2.0877 1.8436 1.8436 1.4169 1.3277
1.0957 1.0957 0.9024 0.8068 0.7642 0.7097 0.7097 0.0070 0.6283 0.5656
0.5368 0.4737 0.4317 0.4038 0.4038 0.1677 0.1795 0.1871 0.2047 0.3741
0.3549 0.2409 0.2420 0.2527 0.2596 0.3273 0.2767 0.3109 0.2917 0.3016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.68553554
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403273.22914299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68904300
PAW double counting = 61681.35861650 -60059.89291277
entropy T*S EENTRO = -0.00150459
eigenvalues EBANDS = -2525.26361807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98036505 eV
energy without entropy = -416.97886046 energy(sigma->0) = -416.97986352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2445
total energy-change (2. order) :-0.5442271E-05 (-0.1062023E-07)
number of electron 674.0000010 magnetization -0.0003585
augmentation part 200.1902563 magnetization -0.0002555
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.145275 electrons x Angstroem
Tr[quadrupol] -14404.116516
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000617 eV
added-field ion interaction -3.399426 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.25226000
Ewald energy TEWEN = 353352.72298501
-Hartree energ DENC = -403273.21516091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68901857
PAW double counting = 61681.36228158 -60059.89656533
entropy T*S EENTRO = -0.00150427
eigenvalues EBANDS = -2524.84431846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98037050 eV
energy without entropy = -416.97886623 energy(sigma->0) = -416.97986907
--------------------------------------------------------------------------------------------------------
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 -73.8429 2 -73.8347 3 -73.8350 4 -73.8435 5 -73.8440
6 -73.8446 7 -73.8400 8 -73.8502 9 -73.8523 10 -73.8330
11 -73.8442 12 -73.8322 13 -73.8477 14 -73.8404 15 -73.8467
16 -73.8373 17 -74.3559 18 -74.3697 19 -74.3550 20 -74.3572
21 -74.3532 22 -74.3684 23 -74.3560 24 -74.3760 25 -74.3601
26 -74.3564 27 -74.3598 28 -74.3558 29 -74.3664 30 -74.3622
31 -74.3637 32 -74.3692 33 -74.3926 34 -74.3583 35 -74.3823
36 -74.3635 37 -74.3544 38 -74.3461 39 -74.3574 40 -74.3572
41 -74.3661 42 -74.3615 43 -74.3646 44 -74.3602 45 -74.3477
46 -74.3591 47 -74.3824 48 -74.3479 49 -73.8736 50 -73.8244
51 -73.8737 52 -73.8383 53 -73.9013 54 -73.8161 55 -73.8532
56 -73.8437 57 -73.8415 58 -73.8428 59 -73.8421 60 -73.8474
61 -73.8573 62 -73.8978 63 -73.8317 64 -73.8496 65 -40.0982
66 -39.8701 67 -39.6346 68 -40.0575 69 -77.0019 70 -76.3284
71 -76.3384 72 -76.2310 73 -94.8274
E-fermi : -0.1913 XC(G=0): -5.1381 alpha+bet : -5.3888
Fermi energy: -0.1913227004
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3686 1.00000
2 -21.2157 1.00000
3 -20.8134 1.00000
4 -20.5880 1.00000
5 -10.6341 1.00000
6 -9.8070 1.00000
7 -9.6411 1.00000
8 -8.6314 1.00000
9 -8.4298 1.00000
10 -7.9624 1.00000
11 -7.9590 1.00000
12 -7.9576 1.00000
13 -7.9539 1.00000
14 -7.9502 1.00000
15 -7.9460 1.00000
16 -7.3250 1.00000
17 -7.2705 1.00000
18 -7.0300 1.00000
19 -7.0270 1.00000
20 -7.0231 1.00000
21 -6.8954 1.00000
22 -6.8865 1.00000
23 -6.8821 1.00000
24 -6.8815 1.00000
25 -6.8791 1.00000
26 -6.8709 1.00000
27 -6.8628 1.00000
28 -6.8590 1.00000
29 -6.8569 1.00000
30 -6.7476 1.00000
31 -6.5215 1.00000
32 -6.5023 1.00000
33 -6.4252 1.00000
34 -6.4208 1.00000
35 -6.4193 1.00000
36 -6.1509 1.00000
37 -6.1376 1.00000
38 -6.1245 1.00000
39 -6.1225 1.00000
40 -6.1172 1.00000
41 -6.1133 1.00000
42 -6.1114 1.00000
43 -6.1108 1.00000
44 -6.1103 1.00000
45 -6.1083 1.00000
46 -6.1045 1.00000
47 -6.1037 1.00000
48 -6.1004 1.00000
49 -6.0977 1.00000
50 -6.0963 1.00000
51 -6.0313 1.00000
52 -6.0153 1.00000
53 -6.0094 1.00000
54 -5.9703 1.00000
55 -5.9545 1.00000
56 -5.9528 1.00000
57 -5.9506 1.00000
58 -5.9487 1.00000
59 -5.9450 1.00000
60 -5.8640 1.00000
61 -5.7887 1.00000
62 -5.7572 1.00000
63 -5.7543 1.00000
64 -5.7518 1.00000
65 -5.7453 1.00000
66 -5.7256 1.00000
67 -5.6392 1.00000
68 -5.6306 1.00000
69 -5.6280 1.00000
70 -5.6269 1.00000
71 -5.6233 1.00000
72 -5.6223 1.00000
73 -5.3264 1.00000
74 -5.2850 1.00000
75 -5.2828 1.00000
76 -5.2804 1.00000
77 -5.2782 1.00000
78 -5.2735 1.00000
79 -5.2382 1.00000
80 -5.1891 1.00000
81 -5.1836 1.00000
82 -5.1446 1.00000
83 -5.1334 1.00000
84 -5.1275 1.00000
85 -5.1180 1.00000
86 -5.1145 1.00000
87 -5.1122 1.00000
88 -5.0950 1.00000
89 -5.0827 1.00000
90 -5.0781 1.00000
91 -5.0751 1.00000
92 -5.0740 1.00000
93 -5.0719 1.00000
94 -5.0387 1.00000
95 -4.6956 1.00000
96 -4.6828 1.00000
97 -4.6698 1.00000
98 -4.6668 1.00000
99 -4.6625 1.00000
100 -4.6564 1.00000
101 -4.6270 1.00000
102 -4.6178 1.00000
103 -4.6138 1.00000
104 -4.6110 1.00000
105 -4.6079 1.00000
106 -4.6064 1.00000
107 -4.6054 1.00000
108 -4.6030 1.00000
109 -4.6008 1.00000
110 -4.6003 1.00000
111 -4.5928 1.00000
112 -4.5734 1.00000
113 -4.4880 1.00000
114 -4.4772 1.00000
115 -4.4732 1.00000
116 -4.4728 1.00000
117 -4.4697 1.00000
118 -4.4673 1.00000
119 -4.2805 1.00000
120 -4.2083 1.00000
121 -4.1903 1.00000
122 -4.1856 1.00000
123 -4.1812 1.00000
124 -4.1716 1.00000
125 -4.1678 1.00000
126 -4.1664 1.00000
127 -4.1614 1.00000
128 -4.0994 1.00000
129 -4.0942 1.00000
130 -4.0893 1.00000
131 -4.0656 1.00000
132 -4.0475 1.00000
133 -4.0355 1.00000
134 -4.0312 1.00000
135 -4.0250 1.00000
136 -4.0138 1.00000
137 -4.0122 1.00000
138 -3.9968 1.00000
139 -3.8832 1.00000
140 -3.8777 1.00000
141 -3.8770 1.00000
142 -3.8723 1.00000
143 -3.8653 1.00000
144 -3.8625 1.00000
145 -3.8593 1.00000
146 -3.8587 1.00000
147 -3.8348 1.00000
148 -3.7488 1.00000
149 -3.7473 1.00000
150 -3.6567 1.00000
151 -3.6503 1.00000
152 -3.6443 1.00000
153 -3.6418 1.00000
154 -3.6360 1.00000
155 -3.6327 1.00000
156 -3.6017 1.00000
157 -3.5591 1.00000
158 -3.5556 1.00000
159 -3.5481 1.00000
160 -3.4353 1.00000
161 -3.3939 1.00000
162 -3.3907 1.00000
163 -3.3884 1.00000
164 -3.3838 1.00000
165 -3.3812 1.00000
166 -3.3746 1.00000
167 -3.2914 1.00000
168 -3.2882 1.00000
169 -3.2868 1.00000
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spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.72274
E6 (eV) : -19.9457
E8 (eV) : -17.7770
% 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 388902.31435388331.43852************ -401.97644 -169.87772 50.86169
Hartree399148.44091398677.16327************ -269.21110 -168.22995 60.53719
E(xc) -2990.92583 -2991.20759 -3010.12176 -0.49872 -0.07899 -0.05767
Local ************************806253.89424 648.58795 333.38933 -114.11822
n-local 307.64778 307.25968 242.92487 0.36335 1.83116 0.20822
augment 3336.17867 3336.51087 3450.96209 0.63632 -0.33607 -0.40315
Kinetic 9860.08782 9853.47573 10172.89029 21.41323 2.76593 1.67969
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69558 -39.63524 -26.71126 0.02221 0.02305 -0.01968
-------------------------------------------------------------------------------------
Total -66.53825 -66.75530 3.75006 -0.66319 -0.51326 -1.31194
in kB -34.47061 -34.58305 1.94274 -0.34357 -0.26590 -0.67966
external pressure = -22.37 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
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00214 6.36576 0.01890 0.000894 -0.001532 -0.010597
9.61876 8.76631 0.01643 0.001221 -0.001724 -0.006237
8.23226 6.36660 0.01717 0.001891 -0.000093 -0.008315
6.84442 8.76679 0.02514 -0.000008 -0.002627 -0.007540
12.38759 3.96438 0.01997 0.002032 -0.000767 -0.009894
11.00381 1.56217 0.03059 0.000545 -0.000482 -0.001377
9.61779 3.96412 0.02066 0.002019 -0.001531 -0.010136
2.68860 1.56558 0.02145 0.002235 0.000482 -0.004140
15.16040 8.76613 0.03063 0.001899 -0.000725 -0.006908
13.77229 6.36733 0.01614 0.002075 -0.001546 -0.004778
12.38752 8.76570 0.02319 0.002868 -0.001843 -0.002968
5.45912 6.36629 0.01507 0.002515 0.001659 -0.009124
8.23105 1.56248 0.02606 0.001972 -0.002063 -0.005593
6.84658 3.96359 0.01886 0.001973 -0.001467 -0.015860
5.46007 1.56299 0.02490 0.000382 -0.001288 -0.007091
4.07338 3.96413 0.01459 0.000008 -0.000843 -0.010847
12.38807 7.16088 2.31674 0.002775 0.000668 -0.005764
11.00399 4.75751 2.31454 0.003202 0.001590 -0.014708
9.61880 7.16371 2.31242 0.005589 -0.000576 -0.019318
13.77437 4.76021 2.30724 0.004482 -0.000287 -0.008543
11.00382 9.56110 2.32277 0.003041 0.003983 -0.008111
4.07739 2.36216 2.31788 0.004970 0.003349 0.001959
8.23421 9.56598 2.31291 -0.001498 0.010029 -0.016031
12.39246 2.35901 2.32246 -0.000023 -0.001639 -0.010415
8.23159 4.76015 2.30959 -0.001977 -0.001111 -0.023420
6.84379 7.16099 2.31241 -0.002268 -0.003570 -0.019543
5.45859 4.75938 2.30506 -0.005334 -0.002071 -0.018755
15.16025 7.15911 2.31595 -0.000444 -0.000088 -0.007203
9.61852 2.35655 2.32104 -0.002308 0.000402 -0.009048
13.77377 9.56058 2.32582 0.000387 0.000342 -0.005461
6.84616 2.35946 2.32017 -0.002804 -0.002285 -0.015997
16.54715 9.55545 2.33354 -0.002200 0.003735 -0.007920
5.46088 3.15234 4.57029 -0.010125 -0.009367 -0.028824
4.06887 5.55348 4.55342 -0.008822 -0.000878 -0.014374
2.68435 3.15283 4.57370 -0.003239 -0.002296 -0.019066
12.38442 5.55122 4.56684 0.002275 0.002613 -0.012128
6.84655 0.75653 4.58547 -0.003581 -0.007194 -0.013800
11.00247 7.95766 4.57855 0.003813 0.000251 -0.012127
4.07301 0.75855 4.58048 0.003333 0.008073 -0.013491
13.77379 7.96195 4.57602 0.001564 0.002735 -0.007115
9.62239 5.55292 4.56070 0.008340 0.010120 -0.059973
8.23808 3.15171 4.56802 -0.000420 -0.011008 -0.047356
6.84470 5.55462 4.55195 -0.009440 0.016989 -0.048190
11.00568 3.14689 4.57618 0.021351 -0.014940 -0.045224
8.23112 7.97431 4.55630 -0.001377 0.027599 -0.052095
1.30016 0.75524 4.58450 -0.003861 0.007400 -0.008582
5.45948 7.95145 4.58758 -0.002095 0.007239 -0.017268
9.61807 0.75297 4.58916 0.002970 0.000529 -0.013408
6.84309 3.93769 6.83030 -0.019242 -0.005487 -0.083754
5.45632 1.54424 6.88295 -0.009810 -0.023472 -0.004657
4.05418 3.93951 6.83837 -0.024921 -0.001736 -0.004679
8.23125 1.54829 6.88547 0.004249 -0.005864 -0.019309
5.45411 6.35108 6.84224 -0.018786 0.014644 -0.009860
15.15391 8.75415 6.89027 -0.003680 0.004440 -0.008976
13.75362 6.35935 6.84126 -0.007272 -0.000863 -0.000972
12.38439 8.75620 6.88442 -0.003476 -0.004087 -0.007422
2.68038 1.54559 6.88235 -0.001086 -0.001438 -0.010344
12.37894 3.95033 6.87504 0.019993 0.000374 -0.008099
10.99886 1.54890 6.88898 0.010109 -0.007295 -0.011702
9.62881 3.94590 6.85456 0.015608 0.006176 -0.055564
9.61623 8.75730 6.87747 0.010837 0.024664 -0.012065
8.24678 6.38214 6.80089 0.036305 0.026930 -0.065002
6.84628 8.75670 6.88220 -0.005535 0.018889 -0.011942
11.00050 6.35371 6.87363 0.015954 0.008980 -0.006558
8.23817 4.03435 9.46811 -0.652407 0.995773 -0.882193
8.24132 5.46663 8.69843 -0.129034 -0.136318 0.185389
5.55368 4.87994 9.58436 -0.116166 0.098451 0.013566
4.69978 6.18439 9.57255 -0.092565 -0.131165 0.050428
7.69028 4.88622 9.32146 0.962723 -0.811235 0.133629
4.71850 5.26689 9.23276 0.208325 0.179523 0.204152
8.47225 3.20865 11.07542 0.803636 -0.351661 0.302274
6.41251 4.39316 11.54866 0.197323 0.417109 0.686417
7.87218 4.44973 11.54614 -1.231880 -0.349278 0.349949
-----------------------------------------------------------------------------------
total drift: -0.000329 0.000185 0.011567
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.7031128981 eV
energy without entropy= -454.7016086279 energy(sigma->0) = -454.70261147
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.374 0.214 7.203 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.202 7.792
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.215 7.201 7.791
10 0.375 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
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 7.197 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.836
23 0.366 0.273 7.198 7.837
24 0.366 0.274 7.196 7.835
25 0.366 0.274 7.198 7.837
26 0.365 0.273 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.197 7.835
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 7.835
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 7.835
38 0.365 0.272 7.199 7.835
39 0.365 0.273 7.198 7.836
40 0.365 0.273 7.198 7.836
41 0.367 0.274 7.199 7.840
42 0.366 0.275 7.198 7.839
43 0.367 0.275 7.199 7.841
44 0.366 0.274 7.199 7.839
45 0.366 0.274 7.203 7.843
46 0.366 0.274 7.198 7.837
47 0.366 0.274 7.193 7.833
48 0.365 0.273 7.199 7.836
49 0.368 0.215 7.218 7.802
50 0.375 0.213 7.206 7.793
51 0.367 0.213 7.211 7.790
52 0.375 0.214 7.204 7.793
53 0.364 0.216 7.209 7.789
54 0.374 0.213 7.206 7.793
55 0.376 0.215 7.209 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 0.214 7.202 7.792
60 0.377 0.218 7.213 7.808
61 0.376 0.216 7.201 7.794
62 0.386 0.230 7.223 7.839
63 0.375 0.214 7.205 7.793
64 0.375 0.216 7.203 7.794
65 1.109 0.627 0.337 2.073
66 1.140 0.663 0.329 2.132
67 1.152 0.633 0.346 2.130
68 1.173 0.622 0.348 2.144
69 0.150 0.634 0.000 0.784
70 0.148 0.638 0.000 0.786
71 0.154 0.627 0.000 0.781
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): 6356.495
User time (sec): 4944.020
System time (sec): 1412.475
Elapsed time (sec): 6369.252
Maximum memory used (kb): 214804.
Average memory used (kb): N/A
Minor page faults: 627711
Major page faults: 11
Voluntary context switches: 3332