./iterations/neb0_image05_iter49_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 2024.09.22 00:16:26
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 0.658 0.661 0.001- 7 2.77 3 2.77 5 2.77 10 2.77 2 2.77 11 2.77 17 2.80 19 2.80
18 2.81
2 0.408 0.911 0.001- 15 2.77 11 2.77 8 2.77 3 2.77 4 2.77 1 2.77 23 2.80 21 2.80
19 2.81
3 0.408 0.661 0.002- 4 2.77 1 2.77 12 2.77 14 2.77 2 2.77 7 2.77 19 2.79 25 2.80
26 2.81
4 0.158 0.911 0.002- 12 2.77 3 2.77 9 2.77 2 2.77 8 2.77 6 2.77 23 2.78 32 2.80
26 2.82
5 0.908 0.411 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.78 10 2.78 20 2.80 24 2.80
18 2.81
6 0.908 0.161 0.001- 5 2.77 8 2.77 9 2.77 13 2.77 7 2.77 4 2.77 24 2.79 29 2.80
32 2.83
7 0.658 0.411 0.002- 5 2.77 1 2.77 14 2.77 6 2.77 13 2.77 3 2.77 18 2.79 29 2.80
25 2.81
8 0.158 0.161 0.001- 6 2.77 2 2.77 16 2.77 5 2.77 4 2.77 15 2.77 22 2.80 24 2.80
23 2.81
9 0.908 0.911 0.002- 4 2.77 12 2.77 6 2.77 10 2.77 13 2.77 11 2.77 30 2.79 32 2.79
28 2.81
10 0.908 0.662 0.002- 11 2.77 9 2.77 1 2.77 12 2.77 16 2.77 5 2.78 20 2.79 17 2.79
28 2.81
11 0.658 0.911 0.002- 15 2.77 2 2.77 10 2.77 13 2.77 1 2.77 9 2.77 17 2.80 21 2.80
30 2.80
12 0.158 0.661 0.002- 4 2.77 3 2.77 9 2.77 14 2.77 10 2.77 16 2.77 27 2.80 28 2.80
26 2.81
13 0.658 0.161 0.002- 6 2.77 14 2.77 7 2.77 9 2.77 11 2.77 15 2.77 29 2.80 31 2.80
30 2.81
14 0.409 0.411 0.002- 7 2.77 3 2.77 13 2.77 12 2.77 16 2.77 15 2.77 31 2.80 25 2.80
27 2.80
15 0.408 0.161 0.002- 11 2.77 2 2.77 16 2.77 8 2.77 13 2.77 14 2.77 22 2.79 31 2.80
21 2.80
16 0.158 0.411 0.001- 8 2.77 15 2.77 14 2.77 12 2.77 10 2.77 5 2.78 20 2.79 22 2.80
27 2.81
17 0.742 0.744 0.081- 38 2.77 36 2.77 30 2.77 40 2.77 21 2.77 19 2.77 20 2.77 18 2.78
28 2.78 10 2.79 11 2.80 1 2.80
18 0.742 0.494 0.081- 36 2.75 29 2.77 25 2.77 41 2.77 20 2.77 24 2.78 17 2.78 19 2.78
44 2.78 7 2.79 1 2.81 5 2.81
19 0.491 0.745 0.081- 38 2.76 23 2.77 21 2.77 45 2.77 17 2.77 25 2.77 26 2.78 18 2.78
41 2.78 3 2.79 1 2.80 2 2.81
20 0.992 0.494 0.080- 35 2.77 36 2.77 34 2.77 28 2.77 17 2.77 27 2.77 22 2.77 18 2.77
24 2.78 16 2.79 10 2.79 5 2.80
21 0.492 0.994 0.081- 39 2.76 19 2.77 23 2.77 37 2.77 38 2.77 30 2.77 17 2.77 22 2.77
31 2.77 11 2.80 2 2.80 15 2.80
22 0.242 0.244 0.080- 35 2.76 33 2.77 23 2.77 21 2.77 20 2.77 31 2.77 27 2.77 39 2.77
24 2.78 15 2.79 16 2.80 8 2.80
23 0.242 0.994 0.081- 39 2.76 19 2.77 21 2.77 22 2.77 24 2.77 46 2.77 32 2.77 26 2.78
45 2.78 4 2.78 2 2.80 8 2.81
24 0.992 0.243 0.080- 35 2.75 29 2.76 23 2.77 32 2.77 18 2.78 22 2.78 20 2.78 46 2.78
44 2.79 6 2.79 8 2.80 5 2.80
25 0.491 0.495 0.081- 41 2.76 42 2.77 26 2.77 27 2.77 18 2.77 19 2.77 31 2.77 43 2.78
29 2.78 14 2.80 3 2.80 7 2.81
26 0.241 0.744 0.082- 45 2.75 32 2.76 28 2.76 25 2.77 27 2.77 43 2.77 19 2.78 23 2.78
47 2.78 12 2.81 3 2.81 4 2.82
27 0.242 0.494 0.081- 34 2.76 33 2.76 26 2.77 28 2.77 25 2.77 20 2.77 22 2.77 31 2.77
43 2.78 12 2.80 14 2.80 16 2.81
28 0.992 0.744 0.081- 40 2.76 34 2.76 32 2.76 26 2.76 27 2.77 20 2.77 30 2.77 17 2.78
47 2.79 12 2.80 9 2.81 10 2.81
29 0.742 0.244 0.081- 24 2.76 42 2.77 44 2.77 18 2.77 30 2.77 31 2.77 48 2.77 32 2.78
25 2.78 13 2.80 6 2.80 7 2.80
30 0.742 0.994 0.081- 37 2.76 40 2.77 48 2.77 17 2.77 31 2.77 21 2.77 29 2.77 32 2.77
28 2.77 9 2.79 11 2.80 13 2.81
31 0.492 0.244 0.081- 33 2.76 37 2.77 30 2.77 29 2.77 21 2.77 42 2.77 22 2.77 27 2.77
25 2.77 14 2.80 15 2.80 13 2.80
32 0.993 0.993 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 24 2.77 30 2.77 29 2.78
9 2.79 4 2.80 47 2.81 6 2.83
33 0.326 0.326 0.158- 31 2.76 37 2.76 27 2.76 39 2.77 22 2.77 43 2.77 51 2.77 34 2.78
42 2.78 35 2.79 49 2.80 50 2.82
34 0.075 0.576 0.158- 28 2.76 27 2.76 47 2.76 43 2.77 20 2.77 36 2.78 33 2.78 35 2.78
40 2.78 51 2.79 55 2.79 53 2.83
35 0.074 0.326 0.157- 24 2.75 44 2.76 22 2.76 51 2.76 46 2.77 20 2.77 36 2.77 39 2.77
34 2.78 33 2.79 58 2.82 57 2.83
36 0.825 0.576 0.158- 18 2.75 41 2.77 35 2.77 44 2.77 17 2.77 20 2.77 38 2.77 55 2.77
34 2.78 40 2.79 58 2.82 64 2.82
37 0.576 0.077 0.158- 30 2.76 33 2.76 40 2.77 31 2.77 21 2.77 48 2.77 42 2.77 38 2.78
39 2.78 50 2.80 52 2.81 56 2.81
38 0.575 0.826 0.158- 19 2.76 17 2.77 40 2.77 45 2.77 21 2.77 36 2.77 41 2.77 39 2.78
37 2.78 56 2.80 61 2.81 64 2.81
39 0.325 0.077 0.158- 23 2.76 21 2.76 33 2.77 45 2.77 35 2.77 22 2.77 46 2.78 38 2.78
37 2.78 50 2.80 57 2.80 61 2.82
40 0.825 0.827 0.158- 28 2.76 37 2.77 30 2.77 48 2.77 38 2.77 17 2.77 47 2.77 34 2.78
55 2.78 36 2.79 56 2.80 54 2.80
41 0.575 0.576 0.159- 25 2.76 42 2.76 36 2.77 44 2.77 18 2.77 38 2.77 45 2.77 43 2.78
19 2.78 64 2.80 62 2.80 60 2.83
42 0.576 0.327 0.159- 44 2.75 41 2.76 25 2.77 29 2.77 37 2.77 48 2.77 31 2.77 43 2.78
33 2.78 49 2.79 52 2.82 60 2.82
43 0.325 0.576 0.159- 47 2.75 34 2.77 33 2.77 26 2.77 42 2.78 41 2.78 27 2.78 25 2.78
45 2.78 62 2.80 49 2.80 53 2.81
44 0.825 0.326 0.159- 42 2.75 35 2.76 48 2.76 29 2.77 36 2.77 41 2.77 46 2.78 18 2.78
24 2.79 58 2.79 59 2.81 60 2.82
45 0.325 0.827 0.159- 26 2.75 46 2.77 39 2.77 38 2.77 19 2.77 47 2.77 41 2.77 23 2.78
43 2.78 61 2.79 63 2.81 62 2.82
46 0.075 0.076 0.158- 32 2.75 48 2.76 35 2.77 45 2.77 23 2.77 44 2.78 39 2.78 24 2.78
47 2.78 57 2.79 59 2.81 63 2.82
47 0.076 0.824 0.160- 43 2.75 34 2.76 40 2.77 45 2.77 26 2.78 54 2.78 63 2.78 46 2.78
28 2.79 48 2.79 53 2.81 32 2.81
48 0.826 0.076 0.158- 32 2.76 46 2.76 44 2.76 30 2.77 37 2.77 40 2.77 42 2.77 29 2.77
47 2.79 59 2.80 54 2.81 52 2.81
49 0.412 0.405 0.238- 52 2.74 50 2.76 60 2.76 53 2.79 42 2.79 33 2.80 62 2.80 43 2.80
51 2.81
50 0.410 0.157 0.238- 56 2.75 49 2.76 51 2.76 61 2.76 52 2.78 57 2.78 37 2.80 39 2.80
33 2.82
51 0.159 0.404 0.236- 57 2.74 50 2.76 58 2.76 35 2.76 33 2.77 34 2.79 53 2.80 49 2.81
55 2.81
52 0.659 0.159 0.238- 49 2.74 54 2.75 59 2.77 60 2.77 56 2.77 50 2.78 37 2.81 48 2.81
42 2.82
53 0.160 0.656 0.239- 68 2.68 67 2.77 49 2.79 62 2.79 51 2.80 55 2.80 47 2.81 43 2.81
63 2.81 54 2.81 34 2.83
54 0.907 0.910 0.238- 52 2.75 56 2.77 59 2.77 47 2.78 63 2.79 55 2.79 40 2.80 48 2.81
53 2.81
55 0.906 0.659 0.236- 64 2.75 56 2.76 58 2.76 36 2.77 40 2.78 34 2.79 54 2.79 53 2.80
51 2.81
56 0.658 0.909 0.238- 50 2.75 55 2.76 54 2.77 61 2.77 52 2.77 64 2.78 38 2.80 40 2.80
37 2.81
57 0.159 0.158 0.237- 51 2.74 63 2.75 59 2.76 61 2.77 58 2.78 50 2.78 46 2.79 39 2.80
35 2.83
58 0.908 0.409 0.238- 60 2.76 51 2.76 59 2.76 55 2.76 64 2.77 57 2.78 44 2.79 36 2.82
35 2.82
59 0.909 0.159 0.238- 58 2.76 57 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 44 2.81
46 2.81
60 0.659 0.409 0.239- 65 2.54 58 2.76 49 2.76 62 2.76 59 2.77 64 2.77 52 2.77 42 2.82
44 2.82 41 2.83
61 0.409 0.909 0.238- 63 2.76 50 2.76 62 2.76 64 2.77 56 2.77 57 2.77 45 2.79 38 2.81
39 2.82
62 0.410 0.658 0.238- 66 2.24 64 2.75 60 2.76 61 2.76 63 2.78 53 2.79 43 2.80 41 2.80
49 2.80 45 2.82
63 0.159 0.910 0.238- 57 2.75 61 2.76 59 2.77 47 2.78 62 2.78 54 2.79 45 2.81 53 2.81
46 2.82
64 0.658 0.659 0.238- 55 2.75 62 2.75 61 2.77 60 2.77 58 2.77 56 2.78 41 2.80 38 2.81
36 2.82
65 0.625 0.331 0.318- 71 1.00 60 2.54
66 0.456 0.590 0.312- 69 1.02 62 2.24
67 0.236 0.539 0.326- 70 1.02 68 1.58 53 2.77
68 0.135 0.701 0.330- 70 0.97 67 1.58 53 2.68
69 0.454 0.597 0.347- 66 1.02
70 0.147 0.621 0.313- 68 0.97 67 1.02
71 0.628 0.339 0.352- 65 1.00
72 0.369 0.427 0.355-
73 0.479 0.457 0.372-
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 : 3092.6658
direct lattice vectors reciprocal lattice vectors
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
position of ions in fractional coordinates (direct lattice)
0.658204050 0.661181470 0.001439070
0.408237330 0.911446300 0.001381490
0.408226600 0.661473850 0.002083900
0.158349450 0.911222540 0.002118740
0.908075370 0.411195330 0.001250900
0.908327130 0.161291240 0.001482390
0.658380740 0.411335440 0.001630260
0.158218570 0.161321210 0.001070500
0.908442780 0.911322460 0.002157680
0.908136920 0.661515840 0.001632280
0.658132840 0.911365300 0.001662700
0.158383740 0.661474160 0.002118290
0.658400070 0.161309630 0.001570200
0.408520700 0.411386090 0.001978450
0.408373260 0.161175880 0.001619970
0.158389260 0.411213960 0.001497120
0.741675350 0.744147550 0.080512920
0.741535480 0.493851980 0.080636720
0.491437150 0.744648530 0.080684210
0.991648670 0.494142860 0.080174170
0.491730210 0.994033110 0.080709380
0.241759500 0.243933640 0.080292100
0.242024160 0.994107180 0.080500160
0.991679810 0.243321390 0.080257230
0.491227740 0.494576370 0.081145620
0.241478650 0.743804600 0.081741340
0.241685940 0.494189310 0.080947820
0.992219880 0.743814900 0.081328960
0.742129420 0.243650980 0.080657190
0.741711220 0.993883520 0.080801400
0.491968310 0.243940910 0.080681190
0.992568550 0.992710480 0.081276290
0.326073720 0.325766740 0.158141640
0.075195180 0.575792730 0.158337960
0.073963400 0.325897090 0.157465960
0.824767440 0.575943030 0.157897340
0.575739250 0.077073630 0.158426060
0.575369680 0.826437120 0.158324710
0.324961620 0.076791970 0.158215350
0.824867170 0.827119840 0.158464610
0.575219980 0.576259290 0.158631900
0.576261890 0.326738750 0.158516500
0.324733730 0.576205300 0.159482590
0.824806300 0.326253970 0.158667430
0.325284640 0.826897800 0.158686150
0.075084700 0.075897470 0.158376450
0.076356710 0.824353180 0.160307390
0.825860260 0.076456770 0.158495180
0.411767460 0.405086760 0.237657080
0.409561440 0.157474210 0.237617780
0.158855250 0.404457210 0.235800970
0.659497620 0.158596230 0.238130010
0.159659820 0.656034330 0.239259030
0.907105860 0.910337120 0.237936480
0.905791580 0.658947790 0.236394190
0.658174580 0.909340940 0.237631900
0.158660230 0.157847890 0.237477280
0.907961430 0.408563160 0.237621740
0.908671250 0.159120870 0.238001720
0.659080360 0.408679160 0.238952740
0.408855080 0.908635100 0.237690420
0.410450350 0.658494460 0.238137810
0.159257530 0.909676280 0.238212480
0.658119240 0.658945520 0.237802610
0.624941370 0.330943660 0.317921730
0.455778900 0.590481130 0.311912810
0.235958750 0.539053610 0.326179380
0.135321500 0.701212020 0.330427090
0.453899780 0.596771260 0.346928390
0.147440910 0.620844840 0.313363380
0.627867200 0.339042540 0.352111510
0.369074870 0.427073960 0.355126260
0.478587350 0.456786690 0.372008720
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)
0.030065517 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000
0.000000000 0.034716668 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420548 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716668 0.034716668 0.034420548
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 = 0.985184 1.861727 13.205632 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
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
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 0.01735834 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)
0.65820405 0.66118147 0.00143907
0.40823733 0.91144630 0.00138149
0.40822660 0.66147385 0.00208390
0.15834945 0.91122254 0.00211874
0.90807537 0.41119533 0.00125090
0.90832713 0.16129124 0.00148239
0.65838074 0.41133544 0.00163026
0.15821857 0.16132121 0.00107050
0.90844278 0.91132246 0.00215768
0.90813692 0.66151584 0.00163228
0.65813284 0.91136530 0.00166270
0.15838374 0.66147416 0.00211829
0.65840007 0.16130963 0.00157020
0.40852070 0.41138609 0.00197845
0.40837326 0.16117588 0.00161997
0.15838926 0.41121396 0.00149712
0.74167535 0.74414755 0.08051292
0.74153548 0.49385198 0.08063672
0.49143715 0.74464853 0.08068421
0.99164867 0.49414286 0.08017417
0.49173021 0.99403311 0.08070938
0.24175950 0.24393364 0.08029210
0.24202416 0.99410718 0.08050016
0.99167981 0.24332139 0.08025723
0.49122774 0.49457637 0.08114562
0.24147865 0.74380460 0.08174134
0.24168594 0.49418931 0.08094782
0.99221988 0.74381490 0.08132896
0.74212942 0.24365098 0.08065719
0.74171122 0.99388352 0.08080140
0.49196831 0.24394091 0.08068119
0.99256855 0.99271048 0.08127629
0.32607372 0.32576674 0.15814164
0.07519518 0.57579273 0.15833796
0.07396340 0.32589709 0.15746596
0.82476744 0.57594303 0.15789734
0.57573925 0.07707363 0.15842606
0.57536968 0.82643712 0.15832471
0.32496162 0.07679197 0.15821535
0.82486717 0.82711984 0.15846461
0.57521998 0.57625929 0.15863190
0.57626189 0.32673875 0.15851650
0.32473373 0.57620530 0.15948259
0.82480630 0.32625397 0.15866743
0.32528464 0.82689780 0.15868615
0.07508470 0.07589747 0.15837645
0.07635671 0.82435318 0.16030739
0.82586026 0.07645677 0.15849518
0.41176746 0.40508676 0.23765708
0.40956144 0.15747421 0.23761778
0.15885525 0.40445721 0.23580097
0.65949762 0.15859623 0.23813001
0.15965982 0.65603433 0.23925903
0.90710586 0.91033712 0.23793648
0.90579158 0.65894779 0.23639419
0.65817458 0.90934094 0.23763190
0.15866023 0.15784789 0.23747728
0.90796143 0.40856316 0.23762174
0.90867125 0.15912087 0.23800172
0.65908036 0.40867916 0.23895274
0.40885508 0.90863510 0.23769042
0.41045035 0.65849446 0.23813781
0.15925753 0.90967628 0.23821248
0.65811924 0.65894552 0.23780261
0.62494137 0.33094366 0.31792173
0.45577890 0.59048113 0.31191281
0.23595875 0.53905361 0.32617938
0.13532150 0.70121202 0.33042709
0.45389978 0.59677126 0.34692839
0.14744091 0.62084484 0.31336338
0.62786720 0.33904254 0.35211151
0.36907487 0.42707396 0.35512626
0.47858735 0.45678669 0.37200872
position of ions in cartesian coordinates (Angst):
10.96266692 6.34835765 0.04180846
9.57864153 8.75128442 0.04013562
8.19281313 6.35116495 0.06054232
6.80691960 8.74913598 0.06155451
12.34717952 3.94810674 0.03634166
10.96464027 1.54864364 0.04306701
9.57961723 3.94945201 0.04736299
2.64842904 1.54893140 0.03110061
15.12368201 8.75009536 0.06268581
13.73550081 6.35156812 0.04742167
12.34875863 8.75050669 0.04830545
5.42283245 6.35116793 0.06154144
8.19382630 1.54882021 0.04561810
6.80972514 3.94993833 0.05747875
5.42106304 1.54753601 0.04706404
4.03558909 3.94828562 0.04349495
12.34802294 7.14495945 2.33909463
10.95897158 4.74173754 2.34269131
9.57643461 7.14976963 2.34407101
13.73356357 4.74453043 2.32925312
10.96213434 9.54424464 2.34480226
4.03259661 2.34213761 2.33267927
8.19407935 9.54495583 2.33872392
12.34349289 2.33625907 2.33166621
8.18785073 4.74869280 2.35747609
6.80049184 7.14166661 2.37478319
5.41906051 4.74497643 2.35172952
15.12394065 7.14176550 2.36280256
9.57858014 2.33942364 2.34328602
13.73281915 9.54280835 2.34747567
6.80667655 2.34220742 2.34398327
16.50754618 9.53154536 2.36127237
5.42101738 3.12786107 4.59439628
4.02555874 5.52849460 4.60009985
2.62661848 3.12911263 4.57476615
12.33682338 5.52993771 4.58729878
6.81041626 0.74002523 4.60265937
10.96037688 7.93506572 4.59971491
4.02850879 0.73732086 4.59653773
13.73031482 7.94162088 4.60377934
9.57186922 5.53297429 4.60863952
8.20021648 3.13719385 4.60528687
6.79445434 5.53245590 4.63335411
10.95311574 3.13253922 4.60967175
8.19026322 7.93948895 4.61021561
1.25319016 0.72873229 4.60121808
5.41631859 7.91505669 4.65731654
9.58006294 0.73410243 4.60466747
6.81080162 3.88945509 6.90451170
5.41371625 1.51199429 6.90336994
4.00329978 3.88341044 6.85058723
8.19095314 1.52276740 6.91825146
5.40682480 6.29893720 6.95105222
15.10339753 8.74063458 6.91262895
13.69526241 6.32691089 6.86782170
12.33799946 8.73106973 6.90378016
2.63407151 1.51558219 6.89928808
12.33132498 3.92283387 6.90348499
10.95642416 1.52780475 6.91452433
9.57264889 3.92394765 6.94215375
9.56990672 8.72429258 6.90548031
8.20095152 6.32255823 6.91847807
6.80841578 8.73428951 6.92064742
10.94933176 6.32688910 6.90873970
8.76323063 3.17756745 9.23639349
8.32647615 5.66952580 9.06181986
5.60426667 5.17574262 9.47629815
5.38742853 6.73271242 9.59970437
8.34051155 5.72992071 10.07910696
5.07628386 5.96106405 9.10396242
8.84056473 3.25532914 10.22968911
6.45935813 4.10056598 10.31727487
7.83822286 4.38585383 10.80775107
--------------------------------------------------------------------------------------------------------
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 4543 (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 : 9000
total energy-change (2. order) : 0.4231647E+04 (-0.2539350E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem
Tr[quadrupol] -14238.592451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006197 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65857989
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406893.60560238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.20125377
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00146707
eigenvalues EBANDS = 2477.12763215
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.64684162 eV
energy without entropy = 4231.64830869 energy(sigma->0) = 4231.64733065
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.4335871E+04 (-0.3932014E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem
Tr[quadrupol] -14238.592451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006197 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65857989
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406893.60560238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.20125377
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00049731
eigenvalues EBANDS = -1858.74402486
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.22384562 eV
energy without entropy = -104.22334831 energy(sigma->0) = -104.22367985
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10312
total energy-change (2. order) :-0.3225763E+03 (-0.3019662E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem
Tr[quadrupol] -14238.592451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006197 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65857989
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406893.60560238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.20125377
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00854275
eigenvalues EBANDS = -2181.32935409
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.80013479 eV
energy without entropy = -426.80867754 energy(sigma->0) = -426.80298237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10936
total energy-change (2. order) :-0.8479865E+01 (-0.8371508E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem
Tr[quadrupol] -14238.592451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006197 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65857989
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406893.60560238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.20125377
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01164037
eigenvalues EBANDS = -2189.81231693
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.28000001 eV
energy without entropy = -435.29164038 energy(sigma->0) = -435.28388014
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.2935342E+00 (-0.2925868E+00)
number of electron 674.0000010 magnetization 69.7826716
augmentation part 188.6808947 magnetization 54.6292955
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem
Tr[quadrupol] -14238.592451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006197 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99275E+01 rms(broyden)= 0.99271E+01
rms(prec ) = 0.99942E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65857989
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406893.60560238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.20125377
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01190183
eigenvalues EBANDS = -2190.10611261
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.57353424 eV
energy without entropy = -435.58543607 energy(sigma->0) = -435.57750151
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9717
total energy-change (2. order) : 0.5666367E+02 (-0.1142192E+02)
number of electron 674.0000010 magnetization 66.4080517
augmentation part 198.5217573 magnetization 48.1170103
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.047944 electrons x Angstroem
Tr[quadrupol] -14229.563350
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000067 eV
added-field ion interaction 0.383402 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67352E+01 rms(broyden)= 0.67350E+01
rms(prec ) = 0.69186E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0653
1.0653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.03571752
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406165.63538973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.64094715
PAW double counting = 52068.71439570 -50359.87881052
entropy T*S EENTRO = 0.00521360
eigenvalues EBANDS = -2779.20646353
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.90986825 eV
energy without entropy = -378.91508185 energy(sigma->0) = -378.91160612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9898
total energy-change (2. order) :-0.1162455E+03 (-0.1571189E+02)
number of electron 674.0000010 magnetization 63.2862752
augmentation part 194.5798158 magnetization 52.8071760
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.644044 electrons x Angstroem
Tr[quadrupol] -14253.480539
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012135 eV
added-field ion interaction -14.758206 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89453E+01 rms(broyden)= 0.89450E+01
rms(prec ) = 0.99652E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8872
1.4192 0.3552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.88204262
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406986.33570084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.79575236
PAW double counting = 57265.05628199 -55602.57116521
entropy T*S EENTRO = -0.00117411
eigenvalues EBANDS = -1999.39591178
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.15535340 eV
energy without entropy = -495.15417929 energy(sigma->0) = -495.15496203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9811
total energy-change (2. order) : 0.1091926E+03 (-0.5783538E+01)
number of electron 674.0000010 magnetization 61.4425488
augmentation part 201.4367055 magnetization 46.4636169
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.338308 electrons x Angstroem
Tr[quadrupol] -14241.411696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003348 eV
added-field ion interaction 6.742906 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35086E+01 rms(broyden)= 0.35084E+01
rms(prec ) = 0.42045E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9344
1.8801 0.6069 0.3160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.39194092
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406391.74793037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.06483358
PAW double counting = 60458.96110571 -58831.18710578
entropy T*S EENTRO = -0.00566039
eigenvalues EBANDS = -2476.85445930
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.96275406 eV
energy without entropy = -385.95709367 energy(sigma->0) = -385.96086726
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10273
total energy-change (2. order) :-0.1404895E+03 (-0.5057900E+01)
number of electron 674.0000010 magnetization 59.4715561
augmentation part 196.6099873 magnetization 46.8526001
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -3.450295 electrons x Angstroem
Tr[quadrupol] -14235.708998
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.348270 eV
added-field ion interaction -37.885632 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91546E+01 rms(broyden)= 0.91543E+01
rms(prec ) = 0.12690E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8350
2.1686 0.7291 0.3136 0.1285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.41848155
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406319.28050069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.77226976
PAW double counting = 61279.14370889 -59655.49838478
entropy T*S EENTRO = 0.00090255
eigenvalues EBANDS = -2639.42326129
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -526.45226244 eV
energy without entropy = -526.45316499 energy(sigma->0) = -526.45256329
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10392
total energy-change (2. order) : 0.1395785E+03 (-0.3451587E+01)
number of electron 674.0000010 magnetization 58.1536496
augmentation part 201.4446728 magnetization 40.6585829
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.620862 electrons x Angstroem
Tr[quadrupol] -14242.724882
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011277 eV
added-field ion interaction 12.374571 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36272E+01 rms(broyden)= 0.36268E+01
rms(prec ) = 0.40061E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7477
2.2320 0.7482 0.3817 0.2687 0.1080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.01567738
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406441.65479298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.27589557
PAW double counting = 62168.05034447 -60552.63807874
entropy T*S EENTRO = 0.00742213
eigenvalues EBANDS = -2424.34474014
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.87375076 eV
energy without entropy = -386.88117288 energy(sigma->0) = -386.87622480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9774
total energy-change (2. order) : 0.1144198E+02 (-0.6961944E+00)
number of electron 674.0000011 magnetization 57.3961056
augmentation part 201.3567056 magnetization 40.7116777
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.085942 electrons x Angstroem
Tr[quadrupol] -14242.075706
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000216 eV
added-field ion interaction -0.687258 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18680E+01 rms(broyden)= 0.18679E+01
rms(prec ) = 0.20867E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7028
1.9978 0.7312 0.7312 0.3250 0.3250 0.1066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.96490905
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406447.54691947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.78989528
PAW double counting = 62407.95449151 -60793.43851323
entropy T*S EENTRO = -0.00077975
eigenvalues EBANDS = -2391.56937371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.43176875 eV
energy without entropy = -375.43098900 energy(sigma->0) = -375.43150883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10257
total energy-change (2. order) :-0.4134462E+01 (-0.5455070E+00)
number of electron 674.0000010 magnetization 56.2484657
augmentation part 200.9884650 magnetization 39.8768920
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.195531 electrons x Angstroem
Tr[quadrupol] -14240.989892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001118 eV
added-field ion interaction -2.147011 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14059E+01 rms(broyden)= 0.14058E+01
rms(prec ) = 0.15084E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6844
1.9754 0.7904 0.7904 0.5212 0.3031 0.3031 0.1070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.50425365
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406438.82253668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.75853683
PAW double counting = 61872.62185204 -60250.59538896
entropy T*S EENTRO = -0.00707332
eigenvalues EBANDS = -2407.44039623
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.56623112 eV
energy without entropy = -379.55915779 energy(sigma->0) = -379.56387334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10160
total energy-change (2. order) :-0.2663615E+01 (-0.1790846E+00)
number of electron 674.0000011 magnetization 54.2074533
augmentation part 200.8043330 magnetization 38.4252822
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.132606 electrons x Angstroem
Tr[quadrupol] -14241.680904
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000514 eV
added-field ion interaction -1.851712 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12992E+01 rms(broyden)= 0.12991E+01
rms(prec ) = 0.13709E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6854
2.0707 0.9438 0.7192 0.7192 0.3371 0.3371 0.1070 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.80015656
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406464.94420168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.51564503
PAW double counting = 61868.77437841 -60245.96277940
entropy T*S EENTRO = -0.00677002
eigenvalues EBANDS = -2382.82079650
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.22984604 eV
energy without entropy = -382.22307602 energy(sigma->0) = -382.22758937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10144
total energy-change (2. order) :-0.1117721E+01 (-0.6433647E-01)
number of electron 674.0000010 magnetization 52.2491741
augmentation part 200.5993869 magnetization 36.4134636
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.092232 electrons x Angstroem
Tr[quadrupol] -14243.150648
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000249 eV
added-field ion interaction -0.462375 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10361E+01 rms(broyden)= 0.10360E+01
rms(prec ) = 0.10901E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6868
2.1452 1.0513 0.7444 0.7444 0.5312 0.1069 0.3073 0.3073 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.18975977
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406513.43165487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.31093090
PAW double counting = 62045.55465875 -60424.15330636
entropy T*S EENTRO = -0.00966843
eigenvalues EBANDS = -2334.22280803
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34756670 eV
energy without entropy = -383.33789827 energy(sigma->0) = -383.34434389
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10277
total energy-change (2. order) :-0.2107690E+01 (-0.5117480E-01)
number of electron 674.0000010 magnetization 48.8136684
augmentation part 200.4990665 magnetization 32.9717327
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.099249 electrons x Angstroem
Tr[quadrupol] -14244.161093
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000288 eV
added-field ion interaction 0.390814 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87618E+00 rms(broyden)= 0.87616E+00
rms(prec ) = 0.90892E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6897
2.1598 1.0234 1.0234 0.7108 0.7108 0.1070 0.3132 0.3132 0.3225 0.2130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.04290924
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406545.90541574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.66455680
PAW double counting = 62113.63688967 -60493.10164825
entropy T*S EENTRO = -0.00335642
eigenvalues EBANDS = -2302.20371401
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.45525714 eV
energy without entropy = -385.45190073 energy(sigma->0) = -385.45413834
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11340
total energy-change (2. order) :-0.4804380E+01 (-0.1155560E+00)
number of electron 674.0000010 magnetization 44.5694609
augmentation part 200.3858735 magnetization 29.6455182
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.118307 electrons x Angstroem
Tr[quadrupol] -14245.195574
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000409 eV
added-field ion interaction 0.818844 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82800E+00 rms(broyden)= 0.82798E+00
rms(prec ) = 0.87620E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7324
1.9060 1.9060 1.2022 0.6117 0.6117 0.5967 0.1069 0.3189 0.3189 0.2679
0.2099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.47081808
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406580.53772780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.82037144
PAW double counting = 62028.51929272 -60407.68403754
entropy T*S EENTRO = -0.00623044
eigenvalues EBANDS = -2270.25664492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.25963689 eV
energy without entropy = -390.25340645 energy(sigma->0) = -390.25756008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11828
total energy-change (2. order) :-0.5296266E+01 (-0.1810398E+00)
number of electron 674.0000010 magnetization 38.4676828
augmentation part 200.2337337 magnetization 24.4582070
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.200907 electrons x Angstroem
Tr[quadrupol] -14245.683566
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001181 eV
added-field ion interaction -7.001487 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71588E+00 rms(broyden)= 0.71586E+00
rms(prec ) = 0.78015E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8408
2.6697 2.6697 1.1183 0.7478 0.6600 0.6600 0.1069 0.3196 0.3196 0.3513
0.2583 0.2079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.64971548
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406610.00292681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.76029358
PAW double counting = 61812.34480855 -60189.80661417
entropy T*S EENTRO = -0.01110142
eigenvalues EBANDS = -2236.90459968
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.55590291 eV
energy without entropy = -395.54480149 energy(sigma->0) = -395.55220243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12596
total energy-change (2. order) :-0.6461019E+01 (-0.3479120E+00)
number of electron 674.0000010 magnetization 36.4853014
augmentation part 200.0920319 magnetization 24.7979797
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.254841 electrons x Angstroem
Tr[quadrupol] -14246.400155
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001900 eV
added-field ion interaction -11.922463 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76577E+00 rms(broyden)= 0.76576E+00
rms(prec ) = 0.80789E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8373
3.2888 2.5144 1.0462 0.8684 0.6495 0.6495 0.1069 0.3407 0.3407 0.3531
0.2708 0.2504 0.2054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.72801985
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406633.62515917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.08847824
PAW double counting = 61543.78099660 -59918.81328718
entropy T*S EENTRO = -0.01818759
eigenvalues EBANDS = -2213.57230412
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.01692180 eV
energy without entropy = -401.99873421 energy(sigma->0) = -402.01085927
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10803
total energy-change (2. order) :-0.1164223E+01 (-0.4231737E-01)
number of electron 674.0000010 magnetization 34.4119989
augmentation part 200.0816353 magnetization 23.4766339
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.269679 electrons x Angstroem
Tr[quadrupol] -14246.500645
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002128 eV
added-field ion interaction -14.225878 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67241E+00 rms(broyden)= 0.67241E+00
rms(prec ) = 0.70692E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8367
3.7408 2.4306 0.9849 0.9849 0.6253 0.6253 0.4532 0.4532 0.1069 0.3009
0.3009 0.2788 0.2135 0.2148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.42437800
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406636.02353014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.43342913
PAW double counting = 61519.28366457 -59894.14655087
entropy T*S EENTRO = -0.02043121
eigenvalues EBANDS = -2209.54662558
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.18114454 eV
energy without entropy = -403.16071332 energy(sigma->0) = -403.17433413
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11194
total energy-change (2. order) :-0.1922577E+01 (-0.4775522E-01)
number of electron 674.0000010 magnetization 27.6598549
augmentation part 200.0568844 magnetization 17.5658005
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.281687 electrons x Angstroem
Tr[quadrupol] -14246.561392
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002321 eV
added-field ion interaction -15.699734 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65446E+00 rms(broyden)= 0.65445E+00
rms(prec ) = 0.69902E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9493
5.2668 2.2977 1.0587 1.0587 0.7032 0.7032 0.7635 0.6455 0.1069 0.3156
0.3156 0.3431 0.2590 0.2084 0.1940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.95032802
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406633.37306625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.02830113
PAW double counting = 61515.73126121 -59890.64088124
entropy T*S EENTRO = -0.01180178
eigenvalues EBANDS = -2211.20238401
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.10372136 eV
energy without entropy = -405.09191958 energy(sigma->0) = -405.09978743
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13499
total energy-change (2. order) :-0.4183413E+01 (-0.2669432E+00)
number of electron 674.0000010 magnetization 21.8595894
augmentation part 200.0205343 magnetization 13.9464434
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.288126 electrons x Angstroem
Tr[quadrupol] -14246.755049
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002429 eV
added-field ion interaction -15.198978 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57232E+00 rms(broyden)= 0.57231E+00
rms(prec ) = 0.60675E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1191
7.9880 2.1640 1.3768 1.3768 0.9418 0.6932 0.6932 0.5888 0.1069 0.3877
0.3170 0.3170 0.2900 0.2629 0.2074 0.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.45097681
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406619.63294686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.79616332
PAW double counting = 61493.42060229 -59868.47886592
entropy T*S EENTRO = -0.01701483
eigenvalues EBANDS = -2226.24057090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.28713453 eV
energy without entropy = -409.27011970 energy(sigma->0) = -409.28146292
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12758
total energy-change (2. order) :-0.2638003E+01 (-0.1372791E+00)
number of electron 674.0000010 magnetization 19.6514076
augmentation part 199.9974682 magnetization 14.6312380
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.240804 electrons x Angstroem
Tr[quadrupol] -14246.813933
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001696 eV
added-field ion interaction -10.547266 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58651E+00 rms(broyden)= 0.58649E+00
rms(prec ) = 0.59570E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1283
8.8786 2.1612 1.4682 1.4682 0.9047 0.7009 0.7009 0.6041 0.1069 0.3931
0.3196 0.3196 0.2708 0.2708 0.2152 0.2083 0.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.10342099
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406597.55372468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.38192478
PAW double counting = 61493.22778927 -59868.72667106
entropy T*S EENTRO = -0.02921063
eigenvalues EBANDS = -2252.74318802
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.92513779 eV
energy without entropy = -411.89592716 energy(sigma->0) = -411.91540091
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10697
total energy-change (2. order) :-0.1567456E+01 (-0.1693884E-01)
number of electron 674.0000010 magnetization 18.6916307
augmentation part 200.0029693 magnetization 14.7063060
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.227520 electrons x Angstroem
Tr[quadrupol] -14246.690242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001514 eV
added-field ion interaction -8.607753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57062E+00 rms(broyden)= 0.57061E+00
rms(prec ) = 0.57699E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0804
9.0210 2.1695 1.4776 1.4776 0.8981 0.7030 0.7030 0.6071 0.3890 0.3187
0.3187 0.1069 0.2673 0.2673 0.2067 0.1970 0.1592 0.1592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.04311577
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406583.10586864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.77568557
PAW double counting = 61476.66847510 -59852.28916018
entropy T*S EENTRO = -0.02098407
eigenvalues EBANDS = -2268.97837865
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.49259355 eV
energy without entropy = -413.47160948 energy(sigma->0) = -413.48559886
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10318
total energy-change (2. order) :-0.5692585E+00 (-0.4613856E-02)
number of electron 674.0000010 magnetization 16.9902034
augmentation part 200.0140324 magnetization 13.4211922
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.226978 electrons x Angstroem
Tr[quadrupol] -14246.548392
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001507 eV
added-field ion interaction -8.587255 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56091E+00 rms(broyden)= 0.56091E+00
rms(prec ) = 0.56830E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0914
9.5206 2.1887 1.4910 1.4910 0.9103 0.7078 0.7078 0.6079 0.4260 0.4260
0.1069 0.3895 0.3174 0.3174 0.2861 0.2637 0.2073 0.1952 0.1752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.06362058
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406576.38190857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.19762215
PAW double counting = 61461.04317777 -59836.63728617
entropy T*S EENTRO = -0.01701857
eigenvalues EBANDS = -2275.74458075
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.06185200 eV
energy without entropy = -414.04483343 energy(sigma->0) = -414.05617915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11021
total energy-change (2. order) :-0.3675107E+00 (-0.6075860E-02)
number of electron 674.0000010 magnetization 13.2317909
augmentation part 200.0176933 magnetization 10.3516268
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.224061 electrons x Angstroem
Tr[quadrupol] -14246.361380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001469 eV
added-field ion interaction -8.476907 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56115E+00 rms(broyden)= 0.56115E+00
rms(prec ) = 0.57108E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1647
10.8741 2.2006 1.5185 1.5185 0.9535 0.8278 0.8278 0.7014 0.7014 0.6068
0.4103 0.1069 0.3197 0.3197 0.2928 0.2928 0.2532 0.2073 0.1934 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.17400766
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406566.87945664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.81246461
PAW double counting = 61440.55322571 -59816.13376269
entropy T*S EENTRO = -0.00790056
eigenvalues EBANDS = -2285.36246231
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.42936267 eV
energy without entropy = -414.42146211 energy(sigma->0) = -414.42672915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12264
total energy-change (2. order) :-0.5388560E+00 (-0.1754790E-01)
number of electron 674.0000010 magnetization 9.1100100
augmentation part 200.0329574 magnetization 7.2700192
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.204973 electrons x Angstroem
Tr[quadrupol] -14245.983303
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001229 eV
added-field ion interaction -7.754753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47839E+00 rms(broyden)= 0.47839E+00
rms(prec ) = 0.48677E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2798
13.1459 2.1431 1.6864 1.6864 1.1494 1.1494 0.8760 0.6926 0.6926 0.5640
0.5640 0.1069 0.3758 0.3156 0.3156 0.3296 0.2573 0.2573 0.2073 0.1937
0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.89640121
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406547.55984497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.19349893
PAW double counting = 61415.14814087 -59790.83419879
entropy T*S EENTRO = 0.01264742
eigenvalues EBANDS = -2305.23938487
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.96821864 eV
energy without entropy = -414.98086606 energy(sigma->0) = -414.97243445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11860
total energy-change (2. order) :-0.4642415E+00 (-0.1027789E-01)
number of electron 674.0000010 magnetization 7.1197511
augmentation part 200.0464372 magnetization 5.7548104
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.158806 electrons x Angstroem
Tr[quadrupol] -14245.340667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000738 eV
added-field ion interaction -4.586652 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35534E+00 rms(broyden)= 0.35534E+00
rms(prec ) = 0.36625E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3400
14.9201 2.0661 1.8733 1.8733 1.1969 1.1969 0.7047 0.7047 0.7042 0.6307
0.6307 0.4968 0.1069 0.3701 0.3163 0.3163 0.2974 0.2617 0.2461 0.2073
0.1937 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.06499304
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406519.68389226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.53434116
PAW double counting = 61430.50443459 -59806.59031256
entropy T*S EENTRO = 0.01104688
eigenvalues EBANDS = -2335.68759259
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.43246017 eV
energy without entropy = -415.44350705 energy(sigma->0) = -415.43614246
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10938
total energy-change (2. order) :-0.1930521E+00 (-0.4701540E-02)
number of electron 674.0000010 magnetization 5.7299126
augmentation part 200.0682963 magnetization 4.6736477
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.137305 electrons x Angstroem
Tr[quadrupol] -14244.710260
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000552 eV
added-field ion interaction -3.555999 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32724E+00 rms(broyden)= 0.32724E+00
rms(prec ) = 0.34697E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4055
16.8785 1.9718 1.9718 1.9629 1.3133 1.3133 0.7995 0.7995 0.6941 0.6941
0.6696 0.5515 0.1069 0.3782 0.3166 0.3166 0.3050 0.2662 0.2528 0.2075
0.1934 0.1979 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.09583241
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406495.49135811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.14497327
PAW double counting = 61472.20803954 -59848.85517626
entropy T*S EENTRO = 0.00734630
eigenvalues EBANDS = -2360.14969097
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.62551227 eV
energy without entropy = -415.63285856 energy(sigma->0) = -415.62796103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10718
total energy-change (2. order) :-0.3819013E+00 (-0.4014256E-02)
number of electron 674.0000010 magnetization 4.8374421
augmentation part 200.1124972 magnetization 3.9652147
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.120834 electrons x Angstroem
Tr[quadrupol] -14243.977429
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000427 eV
added-field ion interaction -2.408383 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22558E+00 rms(broyden)= 0.22558E+00
rms(prec ) = 0.24513E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5142
19.6614 2.0802 2.0802 1.8153 1.5797 1.5797 0.8978 0.8978 0.6839 0.6839
0.6310 0.6310 0.4465 0.1069 0.3677 0.3165 0.3165 0.3136 0.2597 0.2521
0.2073 0.1936 0.1657 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.24357335
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406466.13879299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.51455778
PAW double counting = 61528.39019742 -59905.78016071
entropy T*S EENTRO = 0.00583412
eigenvalues EBANDS = -2389.65714410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00741355 eV
energy without entropy = -416.01324767 energy(sigma->0) = -416.00935826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10588
total energy-change (2. order) :-0.5843638E+00 (-0.3653157E-02)
number of electron 674.0000010 magnetization 4.4177321
augmentation part 200.1800869 magnetization 3.6394970
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.100705 electrons x Angstroem
Tr[quadrupol] -14243.126428
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000297 eV
added-field ion interaction -1.105785 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15872E+00 rms(broyden)= 0.15872E+00
rms(prec ) = 0.17641E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5593
21.1540 2.2879 2.2879 1.8001 1.8001 1.5571 0.9063 0.9063 0.6854 0.6854
0.6675 0.6675 0.5667 0.1069 0.3928 0.3166 0.3166 0.3259 0.3037 0.2608
0.2501 0.2073 0.1937 0.1657 0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.54630162
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406432.29920361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.66923114
PAW double counting = 61583.06690461 -59961.23724148
entropy T*S EENTRO = 0.00492603
eigenvalues EBANDS = -2423.75721726
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59177739 eV
energy without entropy = -416.59670342 energy(sigma->0) = -416.59341940
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10358
total energy-change (2. order) :-0.3309481E+00 (-0.1887018E-02)
number of electron 674.0000010 magnetization 3.6806410
augmentation part 200.2074686 magnetization 2.9694115
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.051847 electrons x Angstroem
Tr[quadrupol] -14242.508899
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000079 eV
added-field ion interaction -2.425611 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12690E+00 rms(broyden)= 0.12690E+00
rms(prec ) = 0.13314E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5591
21.9669 2.3500 2.3500 1.9283 1.9283 1.4349 0.9185 0.9185 0.6931 0.6931
0.7123 0.7123 0.5774 0.4277 0.1069 0.3553 0.3164 0.3164 0.3105 0.2715
0.2600 0.2511 0.2073 0.1937 0.1657 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.22669346
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406414.58032269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.22111676
PAW double counting = 61600.03020948 -59978.45777318
entropy T*S EENTRO = 0.00426833
eigenvalues EBANDS = -2439.78143920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92272549 eV
energy without entropy = -416.92699382 energy(sigma->0) = -416.92414826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10405
total energy-change (2. order) :-0.1671484E+00 (-0.1147497E-02)
number of electron 674.0000010 magnetization 3.0061828
augmentation part 200.2248813 magnetization 2.4540396
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.016865 electrons x Angstroem
Tr[quadrupol] -14242.078565
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -1.040592 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10040E+00 rms(broyden)= 0.10040E+00
rms(prec ) = 0.10634E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5447
22.5093 2.4648 2.4648 1.8797 1.8797 1.4207 0.9386 0.9386 0.6982 0.6982
0.7593 0.7593 0.5675 0.5032 0.1069 0.3845 0.3167 0.3167 0.3209 0.3045
0.2599 0.2538 0.2073 0.2239 0.1937 0.1657 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.61178264
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406398.54717550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.94547159
PAW double counting = 61613.68988075 -59992.35564072
entropy T*S EENTRO = 0.00286048
eigenvalues EBANDS = -2456.85157474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08987393 eV
energy without entropy = -417.09273441 energy(sigma->0) = -417.09082742
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10423
total energy-change (2. order) :-0.8570522E-01 (-0.6934303E-03)
number of electron 674.0000010 magnetization 1.9757931
augmentation part 200.2365936 magnetization 1.5610998
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.004824 electrons x Angstroem
Tr[quadrupol] -14241.737621
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.326443 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86976E-01 rms(broyden)= 0.86974E-01
rms(prec ) = 0.90522E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5349
22.9689 2.6322 2.6322 1.7559 1.7559 1.4496 1.0381 1.0381 0.8123 0.8123
0.6926 0.6926 0.5897 0.5897 0.4206 0.1069 0.3165 0.3165 0.3456 0.3096
0.2739 0.2608 0.2496 0.2073 0.1937 0.1657 0.1701 0.1799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.32593952
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406387.28578844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78811661
PAW double counting = 61619.36242815 -59998.15321399
entropy T*S EENTRO = 0.00093736
eigenvalues EBANDS = -2468.62851992
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17557915 eV
energy without entropy = -417.17651651 energy(sigma->0) = -417.17589160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11072
total energy-change (2. order) :-0.9401400E-01 (-0.9575200E-03)
number of electron 674.0000010 magnetization 1.3562846
augmentation part 200.2425003 magnetization 1.1605769
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.008133 electrons x Angstroem
Tr[quadrupol] -14241.179342
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.550353 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89782E-01 rms(broyden)= 0.89780E-01
rms(prec ) = 0.10278E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5118
23.1441 2.6929 2.6929 1.7206 1.5197 1.5197 1.1667 1.1667 0.6912 0.6912
0.7841 0.7841 0.7008 0.5441 0.5441 0.1069 0.3840 0.3557 0.3164 0.3164
0.3104 0.2719 0.2600 0.2513 0.2073 0.1937 0.1658 0.1716 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.10202837
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406370.33268121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.62270054
PAW double counting = 61617.05239073 -59995.85721648
entropy T*S EENTRO = -0.00088159
eigenvalues EBANDS = -2485.27045507
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.26959315 eV
energy without entropy = -417.26871156 energy(sigma->0) = -417.26929929
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11074
total energy-change (2. order) :-0.4668809E-01 (-0.8344789E-03)
number of electron 674.0000010 magnetization 0.6300132
augmentation part 200.2361976 magnetization 0.5582930
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.012585 electrons x Angstroem
Tr[quadrupol] -14240.796409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.814066 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56450E-01 rms(broyden)= 0.56448E-01
rms(prec ) = 0.61142E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5268
23.6653 2.7990 2.7990 2.1403 1.4440 1.4440 1.4144 1.0475 1.0475 0.7859
0.7859 0.6927 0.6927 0.6102 0.5528 0.4677 0.1069 0.3662 0.3163 0.3163
0.3267 0.3064 0.2630 0.2555 0.2504 0.2073 0.1937 0.1713 0.1658 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.83831217
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406359.35229192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57650246
PAW double counting = 61600.40082329 -59978.95249962
entropy T*S EENTRO = -0.00073564
eigenvalues EBANDS = -2496.24091354
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31628124 eV
energy without entropy = -417.31554560 energy(sigma->0) = -417.31603602
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11420
total energy-change (2. order) :-0.1307445E+00 (-0.1029892E-02)
number of electron 674.0000010 magnetization -0.1520741
augmentation part 200.2321048 magnetization -0.0829014
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.007892 electrons x Angstroem
Tr[quadrupol] -14240.414486
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.486969 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56215E-01 rms(broyden)= 0.56212E-01
rms(prec ) = 0.61877E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5317
24.1296 2.8113 2.8113 2.3379 1.6087 1.6087 1.6218 1.0531 1.0531 0.7979
0.7979 0.6935 0.6935 0.6335 0.5244 0.5244 0.4040 0.1069 0.3608 0.3165
0.3165 0.3052 0.3052 0.2594 0.2514 0.2514 0.2073 0.1937 0.1711 0.1658
0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.16541273
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406347.03530538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44086151
PAW double counting = 61589.68169584 -59968.04857410
entropy T*S EENTRO = -0.00067020
eigenvalues EBANDS = -2509.06496769
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44702573 eV
energy without entropy = -417.44635553 energy(sigma->0) = -417.44680233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11716
total energy-change (2. order) :-0.9238892E-01 (-0.1208395E-02)
number of electron 674.0000010 magnetization -0.4407104
augmentation part 200.2328070 magnetization -0.2252975
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.014104 electrons x Angstroem
Tr[quadrupol] -14239.981195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction -0.828167 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65721E-01 rms(broyden)= 0.65720E-01
rms(prec ) = 0.71386E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5282
24.3200 3.9210 2.2730 2.2730 1.7416 1.6332 1.6332 1.1127 1.1127 0.8131
0.8131 0.6926 0.6926 0.6250 0.5715 0.5715 0.4502 0.1069 0.3632 0.3164
0.3164 0.3310 0.3115 0.2610 0.2610 0.2514 0.2073 0.2289 0.1937 0.1711
0.1658 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.82421009
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406333.78249667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32231952
PAW double counting = 61589.48874545 -59967.81006512
entropy T*S EENTRO = -0.00034712
eigenvalues EBANDS = -2521.99630236
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.53941465 eV
energy without entropy = -417.53906753 energy(sigma->0) = -417.53929894
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11229
total energy-change (2. order) :-0.5240583E-01 (-0.5549900E-03)
number of electron 674.0000010 magnetization -0.4503930
augmentation part 200.2325931 magnetization -0.1927687
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.025045 electrons x Angstroem
Tr[quadrupol] -14239.752112
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000018 eV
added-field ion interaction -1.395865 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56595E-01 rms(broyden)= 0.56594E-01
rms(prec ) = 0.59161E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5364
24.3878 4.9094 2.3891 2.3891 1.6892 1.4706 1.4706 1.3059 1.3059 0.8599
0.8599 0.6912 0.6912 0.6350 0.6350 0.5340 0.5340 0.1069 0.3805 0.3705
0.3164 0.3164 0.3071 0.3001 0.2605 0.2515 0.2515 0.2073 0.1937 0.1658
0.1675 0.1710 0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.25649936
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406327.26001392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25993932
PAW double counting = 61591.11174985 -59969.41782608
entropy T*S EENTRO = 0.00021185
eigenvalues EBANDS = -2527.95690242
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59182048 eV
energy without entropy = -417.59203233 energy(sigma->0) = -417.59189110
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11734
total energy-change (2. order) :-0.7528564E-01 (-0.7434665E-03)
number of electron 674.0000010 magnetization -0.2603233
augmentation part 200.2305393 magnetization -0.0280657
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.042761 electrons x Angstroem
Tr[quadrupol] -14239.553100
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000053 eV
added-field ion interaction -2.255682 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41278E-01 rms(broyden)= 0.41277E-01
rms(prec ) = 0.42540E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5284
24.3465 5.4197 2.5243 2.5243 1.5717 1.4577 1.4577 1.3718 1.3718 0.8883
0.8883 0.6914 0.6914 0.6840 0.6840 0.5379 0.4783 0.4783 0.1069 0.3790
0.3497 0.3164 0.3164 0.3093 0.2860 0.2605 0.2508 0.2494 0.2073 0.1937
0.1712 0.1679 0.1659 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.39664768
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406322.33423567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19647076
PAW double counting = 61591.12551560 -59969.37142507
entropy T*S EENTRO = 0.00009738
eigenvalues EBANDS = -2532.09469837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66710612 eV
energy without entropy = -417.66720350 energy(sigma->0) = -417.66713858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11382
total energy-change (2. order) :-0.4156245E-01 (-0.4227911E-03)
number of electron 674.0000010 magnetization -0.1785881
augmentation part 200.2264030 magnetization -0.0141026
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.057686 electrons x Angstroem
Tr[quadrupol] -14239.475173
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000097 eV
added-field ion interaction -2.870867 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25915E-01 rms(broyden)= 0.25915E-01
rms(prec ) = 0.26463E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5370
24.4483 6.1278 2.6051 2.6051 1.4493 1.4493 1.5522 1.4298 1.4298 0.8594
0.8594 0.8382 0.8382 0.6924 0.6924 0.5980 0.5439 0.5439 0.1069 0.3985
0.3703 0.3165 0.3165 0.3124 0.3124 0.2702 0.2605 0.2489 0.2489 0.2073
0.1937 0.1713 0.1679 0.1659 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.78141846
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406320.88856894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17869521
PAW double counting = 61589.95064005 -59968.13276724
entropy T*S EENTRO = -0.00005942
eigenvalues EBANDS = -2533.01254826
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70866857 eV
energy without entropy = -417.70860915 energy(sigma->0) = -417.70864876
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11634
total energy-change (2. order) :-0.6006648E-01 (-0.4327131E-03)
number of electron 674.0000010 magnetization -0.2062660
augmentation part 200.2256373 magnetization -0.0934983
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.072360 electrons x Angstroem
Tr[quadrupol] -14239.383613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000153 eV
added-field ion interaction -3.385295 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20268E-01 rms(broyden)= 0.20267E-01
rms(prec ) = 0.21104E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5754
24.5941 7.5844 2.7014 2.7014 1.6637 1.6637 1.4905 1.4905 1.3492 0.9113
0.9113 0.8260 0.8260 0.6919 0.6919 0.6424 0.6424 0.5617 0.5617 0.1069
0.3881 0.3642 0.3164 0.3164 0.3093 0.3093 0.2672 0.2603 0.2511 0.2464
0.2073 0.1937 0.1713 0.1679 0.1659 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.26693544
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406318.63678548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12541161
PAW double counting = 61591.46968253 -59969.65486053
entropy T*S EENTRO = -0.00024150
eigenvalues EBANDS = -2534.75339869
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76873505 eV
energy without entropy = -417.76849355 energy(sigma->0) = -417.76865455
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11450
total energy-change (2. order) :-0.6619803E-01 (-0.2679664E-03)
number of electron 674.0000010 magnetization -0.1438053
augmentation part 200.2275549 magnetization -0.0478313
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.082514 electrons x Angstroem
Tr[quadrupol] -14239.292996
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000199 eV
added-field ion interaction -3.614119 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16922E-01 rms(broyden)= 0.16922E-01
rms(prec ) = 0.18827E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6055
24.5899 9.1257 2.8296 2.8296 1.9615 1.5523 1.5523 1.4345 1.4345 0.9752
0.9752 0.8891 0.7986 0.7986 0.6918 0.6918 0.6320 0.5356 0.5356 0.1069
0.4037 0.3704 0.3164 0.3164 0.3484 0.3071 0.3071 0.2661 0.2597 0.2510
0.2466 0.2073 0.1937 0.1713 0.1679 0.1659 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.03806476
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406315.82196226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04921765
PAW double counting = 61595.47376758 -59973.72334980
entropy T*S EENTRO = -0.00029940
eigenvalues EBANDS = -2537.26489317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83493308 eV
energy without entropy = -417.83463368 energy(sigma->0) = -417.83483328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11584
total energy-change (2. order) :-0.9083350E-01 (-0.2280060E-03)
number of electron 674.0000010 magnetization -0.0685323
augmentation part 200.2290108 magnetization -0.0075722
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.092082 electrons x Angstroem
Tr[quadrupol] -14239.249106
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000248 eV
added-field ion interaction -3.758488 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10790E-01 rms(broyden)= 0.10790E-01
rms(prec ) = 0.11349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6296
24.4785 10.5076 2.9290 2.9290 2.1748 1.5770 1.5770 1.5172 1.5172 1.0143
1.0143 0.9430 0.7922 0.7922 0.6918 0.6918 0.6307 0.5681 0.5681 0.5090
0.1069 0.3882 0.3678 0.3164 0.3164 0.3127 0.3127 0.2873 0.2644 0.2590
0.2515 0.2461 0.2073 0.1937 0.1713 0.1679 0.1659 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.89364712
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406314.50563199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95998799
PAW double counting = 61597.58132005 -59975.86552167
entropy T*S EENTRO = -0.00032435
eigenvalues EBANDS = -2538.40376528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92576658 eV
energy without entropy = -417.92544223 energy(sigma->0) = -417.92565846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10924
total energy-change (2. order) :-0.3165477E-01 (-0.6384271E-04)
number of electron 674.0000010 magnetization -0.0437985
augmentation part 200.2295819 magnetization -0.0107480
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.098835 electrons x Angstroem
Tr[quadrupol] -14239.259646
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000286 eV
added-field ion interaction -3.739209 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81012E-02 rms(broyden)= 0.81007E-02
rms(prec ) = 0.90167E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6308
24.4296 11.3056 3.0000 3.0000 2.3477 1.5756 1.5756 1.5673 1.5673 1.0381
1.0381 0.9584 0.8110 0.8110 0.6918 0.6918 0.6401 0.5596 0.5596 0.5605
0.1069 0.4125 0.3800 0.3608 0.3164 0.3164 0.3096 0.3096 0.2073 0.2715
0.2617 0.2595 0.2510 0.2462 0.1937 0.1713 0.1679 0.1659 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.91288883
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406314.69605400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93359269
PAW double counting = 61597.84382381 -59976.13784079
entropy T*S EENTRO = -0.00035923
eigenvalues EBANDS = -2538.22799422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.95742135 eV
energy without entropy = -417.95706211 energy(sigma->0) = -417.95730160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10101
total energy-change (2. order) :-0.6132937E-02 (-0.2046233E-04)
number of electron 674.0000010 magnetization -0.0298304
augmentation part 200.2306026 magnetization -0.0082908
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.104259 electrons x Angstroem
Tr[quadrupol] -14239.273467
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000318 eV
added-field ion interaction -3.633354 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42343E-02 rms(broyden)= 0.42338E-02
rms(prec ) = 0.46175E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6207
24.3948 11.6819 2.9884 2.9884 2.3864 1.6537 1.6537 1.5658 1.5658 1.0437
1.0437 1.0094 0.8270 0.8270 0.6918 0.6918 0.7059 0.6118 0.6118 0.5445
0.5445 0.1069 0.3886 0.3714 0.3164 0.3164 0.3346 0.3065 0.3065 0.2073
0.1937 0.2683 0.2602 0.2457 0.2514 0.2514 0.1713 0.1679 0.1659 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.01871118
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406314.85441942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92626113
PAW double counting = 61598.79553513 -59977.11448866
entropy T*S EENTRO = -0.00042055
eigenvalues EBANDS = -2538.14925465
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96355428 eV
energy without entropy = -417.96313373 energy(sigma->0) = -417.96341410
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8592
total energy-change (2. order) :-0.9232527E-03 (-0.6867004E-05)
number of electron 674.0000010 magnetization -0.0094246
augmentation part 200.2306265 magnetization 0.0065391
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.107372 electrons x Angstroem
Tr[quadrupol] -14239.296302
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000337 eV
added-field ion interaction -3.421493 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33687E-02 rms(broyden)= 0.33685E-02
rms(prec ) = 0.40252E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6045
24.3634 11.8681 2.9220 2.9220 2.2485 1.9879 1.5551 1.5551 1.6239 1.2539
1.0544 1.0544 0.8320 0.8320 0.6919 0.6919 0.7956 0.6481 0.6481 0.5453
0.5453 0.1069 0.3914 0.3914 0.3594 0.3164 0.3164 0.3120 0.3120 0.2976
0.2073 0.1937 0.2658 0.2599 0.2515 0.2474 0.2446 0.1713 0.1679 0.1659
0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.23055255
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406315.24043372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92681770
PAW double counting = 61598.57608011 -59976.89838399
entropy T*S EENTRO = -0.00042218
eigenvalues EBANDS = -2537.97320957
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96447754 eV
energy without entropy = -417.96405535 energy(sigma->0) = -417.96433681
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7990
total energy-change (2. order) :-0.3142755E-03 (-0.3721052E-05)
number of electron 674.0000010 magnetization -0.0017896
augmentation part 200.2301437 magnetization 0.0072400
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.110228 electrons x Angstroem
Tr[quadrupol] -14239.342757
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000355 eV
added-field ion interaction -2.854754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22449E-02 rms(broyden)= 0.22446E-02
rms(prec ) = 0.25481E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5914
24.3562 11.9464 3.0208 3.0208 2.1407 2.1407 1.5409 1.5409 1.4673 1.4673
1.0217 1.0217 0.8666 0.8666 0.6918 0.6918 0.7879 0.7879 0.7277 0.5471
0.5471 0.5208 0.1069 0.4025 0.3722 0.3571 0.3164 0.3164 0.3100 0.3100
0.2865 0.2073 0.1937 0.2657 0.2601 0.2506 0.2476 0.2436 0.1713 0.1679
0.1659 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.79727340
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406315.86877766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92996500
PAW double counting = 61597.79686458 -59976.11361732
entropy T*S EENTRO = -0.00042408
eigenvalues EBANDS = -2537.92059730
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96479181 eV
energy without entropy = -417.96436773 energy(sigma->0) = -417.96465045
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7283
total energy-change (2. order) :-0.5206941E-03 (-0.1825021E-05)
number of electron 674.0000010 magnetization 0.0111821
augmentation part 200.2303979 magnetization 0.0168251
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.111867 electrons x Angstroem
Tr[quadrupol] -14239.364677
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000366 eV
added-field ion interaction -2.563432 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20006E-02 rms(broyden)= 0.20003E-02
rms(prec ) = 0.24451E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5839
24.3343 12.0041 3.0139 3.0139 2.3964 2.3964 1.5407 1.5407 1.4766 1.4766
1.1817 1.0166 1.0166 0.8548 0.8232 0.8232 0.6919 0.6919 0.6326 0.6068
0.5497 0.5497 0.1069 0.4167 0.3906 0.3657 0.3164 0.3164 0.3324 0.3075
0.3075 0.2073 0.1937 0.2784 0.2648 0.2595 0.2515 0.2463 0.2423 0.1713
0.1679 0.1659 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.08858461
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406316.17692004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92948700
PAW double counting = 61597.88670847 -59976.21029482
entropy T*S EENTRO = -0.00043916
eigenvalues EBANDS = -2537.89696013
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96531251 eV
energy without entropy = -417.96487335 energy(sigma->0) = -417.96516612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7170
total energy-change (2. order) :-0.3261450E-03 (-0.1564194E-05)
number of electron 674.0000010 magnetization 0.0147517
augmentation part 200.2303919 magnetization 0.0157364
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.116554 electrons x Angstroem
Tr[quadrupol] -14239.157775
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000397 eV
added-field ion interaction -6.843871 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32840E-02 rms(broyden)= 0.32838E-02
rms(prec ) = 0.46589E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5807
24.3290 12.0523 3.0857 3.0538 2.6070 2.6070 1.5480 1.5480 1.5430 1.5430
1.2994 1.0491 1.0491 0.8309 0.8309 0.6918 0.6918 0.7935 0.6618 0.6618
0.5490 0.5490 0.5488 0.1069 0.3913 0.3913 0.3164 0.3164 0.3537 0.3262
0.3084 0.3084 0.2073 0.1937 0.2741 0.2648 0.2594 0.2512 0.2467 0.2418
0.1713 0.1679 0.1659 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.80811480
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406316.68726657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93052847
PAW double counting = 61597.69128736 -59976.01738627
entropy T*S EENTRO = -0.00044479
eigenvalues EBANDS = -2533.10499321
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96563865 eV
energy without entropy = -417.96519386 energy(sigma->0) = -417.96549039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6634
total energy-change (2. order) :-0.2063734E-03 (-0.6356391E-06)
number of electron 674.0000010 magnetization 0.0119645
augmentation part 200.2302143 magnetization 0.0114555
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.119921 electrons x Angstroem
Tr[quadrupol] -14239.053580
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000421 eV
added-field ion interaction -9.188369 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26291E-02 rms(broyden)= 0.26290E-02
rms(prec ) = 0.38773E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6147
24.2494 12.0620 3.8460 2.4085 2.1438 2.1438 1.5236 1.5236 1.3972 1.3972
0.9969 0.8459 0.8459 0.7133 0.7133 0.6068 0.6068 0.5454 0.5454 0.0924
0.4192 0.4108 0.3640 0.3640 0.1712 0.1679 0.1658 0.1655 0.1937 0.2077
0.3203 0.3059 0.3016 0.2913 0.2704 0.2418 0.2464 0.2630 0.2517 0.2588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.46359321
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406317.01267269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93193610
PAW double counting = 61597.26110477 -59975.58287564
entropy T*S EENTRO = -0.00043766
eigenvalues EBANDS = -2530.44101468
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96584502 eV
energy without entropy = -417.96540736 energy(sigma->0) = -417.96569914
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6480
total energy-change (2. order) :-0.2584090E-03 (-0.5522151E-06)
number of electron 674.0000010 magnetization 0.0092942
augmentation part 200.2303927 magnetization 0.0089254
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.120590 electrons x Angstroem
Tr[quadrupol] -14239.020807
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000425 eV
added-field ion interaction -9.959248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14400E-02 rms(broyden)= 0.14398E-02
rms(prec ) = 0.19031E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5968
24.2437 12.0575 3.9412 2.4999 2.2132 2.2132 1.5218 1.5218 1.4228 1.4228
1.0228 0.8734 0.8734 0.7115 0.7115 0.5882 0.5882 0.5872 0.5326 0.5326
0.0652 0.4029 0.4029 0.3554 0.3554 0.1712 0.1679 0.1655 0.1658 0.1937
0.2076 0.3190 0.3064 0.2875 0.2875 0.2739 0.2416 0.2468 0.2512 0.2642
0.2591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.69270965
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406317.13384977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93132857
PAW double counting = 61597.42926048 -59975.75475124
entropy T*S EENTRO = -0.00043553
eigenvalues EBANDS = -2529.54488717
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96610343 eV
energy without entropy = -417.96566791 energy(sigma->0) = -417.96595826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6101
total energy-change (2. order) :-0.2471901E-03 (-0.3717341E-06)
number of electron 674.0000010 magnetization 0.0085338
augmentation part 200.2303458 magnetization 0.0085435
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.120828 electrons x Angstroem
Tr[quadrupol] -14239.007518
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000427 eV
added-field ion interaction -10.339402 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93506E-03 rms(broyden)= 0.93456E-03
rms(prec ) = 0.11513E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5758
24.2474 12.0449 3.9844 2.5587 2.2284 2.2284 1.5157 1.5157 1.4398 1.4398
0.9694 0.8849 0.8849 0.7153 0.7153 0.6601 0.6601 0.6303 0.5587 0.5587
0.0588 0.4419 0.4081 0.3693 0.3693 0.1712 0.1679 0.1655 0.1658 0.3245
0.3165 0.1936 0.2078 0.3046 0.2879 0.2798 0.2649 0.2595 0.2400 0.2455
0.2490 0.2509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.31255419
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406317.35283175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93170187
PAW double counting = 61597.28422328 -59975.60885019
entropy T*S EENTRO = -0.00043747
eigenvalues EBANDS = -2528.94723212
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96635062 eV
energy without entropy = -417.96591315 energy(sigma->0) = -417.96620480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5164
total energy-change (2. order) :-0.2081473E-03 (-0.1951075E-06)
number of electron 674.0000010 magnetization 0.0048055
augmentation part 200.2302065 magnetization 0.0049885
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.120957 electrons x Angstroem
Tr[quadrupol] -14239.009839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000428 eV
added-field ion interaction -10.350446 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98410E-03 rms(broyden)= 0.98376E-03
rms(prec ) = 0.13922E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5687
24.2634 12.0163 4.0635 2.6065 2.2282 2.2282 1.5200 1.5200 1.4698 1.4698
1.0258 1.0258 0.9861 0.7735 0.7735 0.7722 0.6791 0.6330 0.5807 0.5807
0.5406 0.0591 0.4115 0.4115 0.3666 0.3666 0.1712 0.1679 0.1655 0.1658
0.1936 0.2078 0.3198 0.3141 0.3047 0.2873 0.2732 0.2408 0.2641 0.2591
0.2467 0.2483 0.2521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.30150926
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406317.54641542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93223426
PAW double counting = 61597.16120581 -59975.48477340
entropy T*S EENTRO = -0.00043340
eigenvalues EBANDS = -2528.74440744
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96655877 eV
energy without entropy = -417.96612537 energy(sigma->0) = -417.96641431
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4355
total energy-change (2. order) :-0.2433900E-03 (-0.1126339E-06)
number of electron 674.0000010 magnetization 0.0002717
augmentation part 200.2301440 magnetization 0.0012867
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.121000 electrons x Angstroem
Tr[quadrupol] -14239.026306
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000428 eV
added-field ion interaction -9.993042 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54367E-03 rms(broyden)= 0.54307E-03
rms(prec ) = 0.69736E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5681
24.2757 11.9874 4.2504 2.9967 2.1093 2.1093 2.1034 1.5112 1.5112 1.2682
1.2682 1.0448 1.0448 0.7842 0.7842 0.7319 0.7319 0.6157 0.6157 0.5642
0.5642 0.0551 0.4800 0.4028 0.3876 0.3608 0.3608 0.1712 0.1679 0.1655
0.1658 0.1936 0.2077 0.3190 0.3130 0.3042 0.2872 0.2725 0.2642 0.2408
0.2590 0.2474 0.2474 0.2521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.65891289
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406317.65160412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93238611
PAW double counting = 61597.06489433 -59975.38813160
entropy T*S EENTRO = -0.00043675
eigenvalues EBANDS = -2528.99734459
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96680216 eV
energy without entropy = -417.96636541 energy(sigma->0) = -417.96665658
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5070
total energy-change (2. order) :-0.3840915E-03 (-0.1669178E-06)
number of electron 674.0000010 magnetization 0.0000040
augmentation part 200.2300912 magnetization 0.0017205
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.121144 electrons x Angstroem
Tr[quadrupol] -14239.041677
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000429 eV
added-field ion interaction -9.643527 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41253E-03 rms(broyden)= 0.41174E-03
rms(prec ) = 0.43168E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5585
21.4054 11.7463 4.3704 2.8910 2.2784 1.9741 1.6199 1.6199 1.4387 1.2795
0.9611 0.7989 0.7989 0.8036 0.6129 0.6129 0.6245 0.0407 0.5268 0.5023
0.4379 0.3952 0.3709 0.3505 0.1937 0.1710 0.1678 0.1655 0.1659 0.3324
0.3040 0.3040 0.3021 0.2732 0.2642 0.2554 0.2403 0.2434 0.2485 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.00842675
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406317.77149760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93237547
PAW double counting = 61597.00642291 -59975.33015051
entropy T*S EENTRO = -0.00043453
eigenvalues EBANDS = -2529.22685030
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96718625 eV
energy without entropy = -417.96675172 energy(sigma->0) = -417.96704141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3914
total energy-change (2. order) :-0.3332101E-03 (-0.1108908E-06)
number of electron 674.0000010 magnetization 0.0001305
augmentation part 200.2300952 magnetization 0.0014798
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.120910 electrons x Angstroem
Tr[quadrupol] -14239.076127
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000428 eV
added-field ion interaction -8.903422 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60821E-03 rms(broyden)= 0.60768E-03
rms(prec ) = 0.81231E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5516
21.4098 11.7732 4.4293 3.1895 2.2642 2.1266 1.6390 1.6390 1.3986 1.3986
1.0219 0.8717 0.8717 0.7728 0.6333 0.6333 0.6264 0.0439 0.5424 0.5287
0.4331 0.4008 0.3936 0.3712 0.1937 0.1710 0.1678 0.1654 0.1659 0.3321
0.3296 0.3029 0.3029 0.3031 0.2728 0.2642 0.2553 0.2391 0.2413 0.2486
0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.74853381
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406317.86402593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93226965
PAW double counting = 61597.07427719 -59975.39907371
entropy T*S EENTRO = -0.00043671
eigenvalues EBANDS = -2529.87358531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96751946 eV
energy without entropy = -417.96708275 energy(sigma->0) = -417.96737389
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3731
total energy-change (2. order) :-0.2182809E-03 (-0.7514124E-07)
number of electron 674.0000010 magnetization 0.0005353
augmentation part 200.2300678 magnetization 0.0015602
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.120850 electrons x Angstroem
Tr[quadrupol] -14239.110205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000427 eV
added-field ion interaction -8.177832 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43840E-03 rms(broyden)= 0.43768E-03
rms(prec ) = 0.57098E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5473
21.3971 11.7843 4.6770 3.4240 2.2461 2.2461 1.6583 1.6583 1.4433 1.4433
1.0678 0.9023 0.9023 0.7680 0.6615 0.6615 0.6302 0.6061 0.0436 0.5529
0.4574 0.4485 0.3976 0.3676 0.3676 0.1936 0.1711 0.1679 0.1655 0.1659
0.3325 0.3140 0.3035 0.2959 0.2959 0.2727 0.2642 0.2547 0.2389 0.2418
0.2479 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.47412425
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406317.93299347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93230619
PAW double counting = 61597.08955861 -59975.41478651
entropy T*S EENTRO = -0.00043519
eigenvalues EBANDS = -2530.53003320
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96773774 eV
energy without entropy = -417.96730255 energy(sigma->0) = -417.96759268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3891
total energy-change (2. order) :-0.1884369E-03 (-0.7646316E-07)
number of electron 674.0000010 magnetization 0.0003798
augmentation part 200.2300347 magnetization 0.0010416
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.120802 electrons x Angstroem
Tr[quadrupol] -14239.144277
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000427 eV
added-field ion interaction -7.453718 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29901E-03 rms(broyden)= 0.29795E-03
rms(prec ) = 0.36570E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5583
21.3734 11.7795 5.3896 3.5816 2.3298 2.3138 1.6290 1.6290 1.5482 1.5482
1.2445 0.9683 0.8590 0.8590 0.7765 0.6326 0.6326 0.6287 0.5817 0.0447
0.5054 0.4542 0.4350 0.3951 0.3713 0.1937 0.1711 0.1679 0.1654 0.1659
0.3455 0.3319 0.3122 0.3038 0.2889 0.2862 0.2711 0.2363 0.2641 0.2548
0.2409 0.2489 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.19823827
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406317.99577257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93235727
PAW double counting = 61597.10250223 -59975.42804250
entropy T*S EENTRO = -0.00043729
eigenvalues EBANDS = -2531.19129315
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96792618 eV
energy without entropy = -417.96748889 energy(sigma->0) = -417.96778042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3514
total energy-change (2. order) :-0.1491346E-03 (-0.5198578E-07)
number of electron 674.0000010 magnetization 0.0000373
augmentation part 200.2300165 magnetization 0.0005351
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.120675 electrons x Angstroem
Tr[quadrupol] -14239.178482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000426 eV
added-field ion interaction -6.725803 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25749E-03 rms(broyden)= 0.25627E-03
rms(prec ) = 0.31432E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5671
21.4483 11.7631 6.1640 3.7545 2.4726 2.2836 1.8517 1.6404 1.6404 1.3871
1.3871 0.9612 0.8902 0.8902 0.7856 0.6440 0.6440 0.0417 0.6340 0.6164
0.5526 0.4503 0.4503 0.3977 0.1711 0.1679 0.1654 0.1659 0.1937 0.3707
0.3621 0.3403 0.3274 0.3009 0.3009 0.3024 0.2341 0.2410 0.2466 0.2494
0.2548 0.2752 0.2638 0.2683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.92615455
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406318.03291144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93234505
PAW double counting = 61597.10657522 -59975.43225247
entropy T*S EENTRO = -0.00043774
eigenvalues EBANDS = -2531.88207004
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96807531 eV
energy without entropy = -417.96763758 energy(sigma->0) = -417.96792940
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3517
total energy-change (2. order) :-0.9175107E-04 (-0.5325472E-07)
number of electron 674.0000010 magnetization -0.0013531
augmentation part 200.2300052 magnetization -0.0009244
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.120629 electrons x Angstroem
Tr[quadrupol] -14239.195084
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000426 eV
added-field ion interaction -6.363298 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16062E-03 rms(broyden)= 0.15866E-03
rms(prec ) = 0.18242E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2904
12.0122 6.7314 6.7314 3.5437 2.3262 2.3262 1.7656 1.4382 1.4382 0.8928
0.8928 0.9726 0.8620 0.8620 0.7851 0.0475 0.6399 0.5756 0.5756 0.5175
0.5175 0.4197 0.3803 0.1710 0.1657 0.1655 0.1678 0.3493 0.3391 0.3324
0.3066 0.2973 0.2884 0.2738 0.2410 0.2455 0.2455 0.2494 0.2629 0.2606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.28865914
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406318.04891199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93232237
PAW double counting = 61597.09368574 -59975.41930343
entropy T*S EENTRO = -0.00043814
eigenvalues EBANDS = -2532.22870232
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96816707 eV
energy without entropy = -417.96772893 energy(sigma->0) = -417.96802102
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3273
total energy-change (2. order) :-0.7190223E-04 (-0.4551467E-07)
number of electron 674.0000010 magnetization -0.0017368
augmentation part 200.2300165 magnetization -0.0010697
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.120483 electrons x Angstroem
Tr[quadrupol] -14239.229965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000425 eV
added-field ion interaction -5.636660 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20060E-03 rms(broyden)= 0.19903E-03
rms(prec ) = 0.25304E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3140
12.0717 7.2411 7.2411 3.6583 2.4757 2.2962 1.7970 1.5018 1.5018 1.0178
1.0178 0.9437 0.9437 0.8065 0.8065 0.6998 0.0486 0.6035 0.5476 0.5476
0.5429 0.4301 0.4191 0.3788 0.1711 0.1678 0.1657 0.1655 0.3445 0.3391
0.3319 0.3066 0.2932 0.2859 0.2718 0.2630 0.2502 0.2485 0.2463 0.2410
0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.01529825
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406318.03824653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93219690
PAW double counting = 61597.07187738 -59975.39726579
entropy T*S EENTRO = -0.00043799
eigenvalues EBANDS = -2532.96618275
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96823897 eV
energy without entropy = -417.96780098 energy(sigma->0) = -417.96809297
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3207
total energy-change (2. order) :-0.4049312E-04 (-0.4101924E-07)
number of electron 674.0000010 magnetization -0.0007204
augmentation part 200.2300197 magnetization -0.0000890
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.120467 electrons x Angstroem
Tr[quadrupol] -14239.265038
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000425 eV
added-field ion interaction -4.917039 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93209E-04 rms(broyden)= 0.89784E-04
rms(prec ) = 0.92680E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3226
12.1205 7.5561 7.5561 3.6402 2.6071 2.2550 1.9214 1.6321 1.3909 1.1351
1.1351 0.9480 0.9480 0.7946 0.7946 0.7775 0.0548 0.6156 0.5468 0.5468
0.5431 0.5431 0.4172 0.3835 0.1711 0.1657 0.1655 0.1678 0.3514 0.3429
0.3429 0.3302 0.3059 0.2932 0.2854 0.2716 0.2630 0.2410 0.2432 0.2473
0.2475 0.2506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.73491961
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406318.02632041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93211246
PAW double counting = 61597.06133168 -59975.38655758
entropy T*S EENTRO = -0.00043818
eigenvalues EBANDS = -2533.69784862
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96827946 eV
energy without entropy = -417.96784128 energy(sigma->0) = -417.96813340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2703
total energy-change (2. order) :-0.1140159E-04 (-0.1714758E-07)
number of electron 674.0000010 magnetization -0.0003167
augmentation part 200.2300092 magnetization -0.0000166
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.120505 electrons x Angstroem
Tr[quadrupol] -14239.301032
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000425 eV
added-field ion interaction -4.199527 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66986E-04 rms(broyden)= 0.62141E-04
rms(prec ) = 0.78699E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3302
12.1975 9.0459 6.7120 3.6093 2.6624 2.2007 2.2007 1.5723 1.5723 1.0630
1.0630 0.9707 0.9707 0.8788 0.8147 0.8097 0.6607 0.6332 0.5537 0.5537
0.5430 0.0537 0.4057 0.4057 0.3795 0.1711 0.1678 0.1655 0.1656 0.3549
0.3446 0.3296 0.3296 0.3060 0.2984 0.2777 0.2708 0.2629 0.2484 0.2470
0.2425 0.2425 0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.45243166
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406318.02955342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93213496
PAW double counting = 61597.06166781 -59975.38679894
entropy T*S EENTRO = -0.00043827
eigenvalues EBANDS = -2534.41225623
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96829086 eV
energy without entropy = -417.96785259 energy(sigma->0) = -417.96814477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.9383250E-05 (-0.1682854E-07)
number of electron 674.0000010 magnetization -0.0003167
augmentation part 200.2300092 magnetization -0.0000166
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.120507 electrons x Angstroem
Tr[quadrupol] -14239.337165
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000425 eV
added-field ion interaction -3.480497 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.17146141
Ewald energy TEWEN = 356406.46388825
-Hartree energ DENC = -406318.02443130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93211875
PAW double counting = 61597.06807275 -59975.39316312
entropy T*S EENTRO = -0.00043828
eigenvalues EBANDS = -2535.13644200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96830025 eV
energy without entropy = -417.96786196 energy(sigma->0) = -417.96815415
--------------------------------------------------------------------------------------------------------
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 -73.8345 2 -73.8373 3 -73.8467 4 -73.8529 5 -73.8198
6 -73.8195 7 -73.8272 8 -73.8240 9 -73.8603 10 -73.8325
11 -73.8518 12 -73.8307 13 -73.8447 14 -73.8501 15 -73.8523
16 -73.8323 17 -74.3641 18 -74.3658 19 -74.3479 20 -74.3360
21 -74.3686 22 -74.3623 23 -74.3476 24 -74.3632 25 -74.3343
26 -74.3605 27 -74.3579 28 -74.3654 29 -74.3721 30 -74.3728
31 -74.3668 32 -74.3342 33 -74.3620 34 -74.3530 35 -74.3622
36 -74.3635 37 -74.3629 38 -74.3526 39 -74.3567 40 -74.3659
41 -74.3358 42 -74.3501 43 -74.3459 44 -74.3343 45 -74.3275
46 -74.3534 47 -74.3734 48 -74.3547 49 -73.8399 50 -73.8577
51 -73.8614 52 -73.8709 53 -74.2093 54 -73.8155 55 -73.8490
56 -73.8653 57 -73.8718 58 -73.8462 59 -73.8523 60 -73.8387
61 -73.8684 62 -73.8345 63 -73.8142 64 -73.8650 65 -40.1986
66 -39.9002 67 -39.5032 68 -40.7967 69 -76.9857 70 -77.1656
71 -77.0017 72 -75.9765 73 -95.0969
E-fermi : -0.1950 XC(G=0): -5.1120 alpha+bet : -5.3890
Fermi energy: -0.1949586452
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5637 1.00000
2 -21.5779 1.00000
3 -21.1712 1.00000
4 -20.6199 1.00000
5 -12.6870 1.00000
6 -9.8097 1.00000
7 -9.7788 1.00000
8 -9.4143 1.00000
9 -8.4382 1.00000
10 -7.9705 1.00000
11 -7.9438 1.00000
12 -7.9418 1.00000
13 -7.9392 1.00000
14 -7.9364 1.00000
15 -7.9340 1.00000
16 -7.7733 1.00000
17 -7.3116 1.00000
18 -7.2611 1.00000
19 -7.2043 1.00000
20 -7.0141 1.00000
21 -7.0114 1.00000
22 -7.0063 1.00000
23 -6.9465 1.00000
24 -6.8702 1.00000
25 -6.8675 1.00000
26 -6.8662 1.00000
27 -6.8556 1.00000
28 -6.8535 1.00000
29 -6.8495 1.00000
30 -6.8477 1.00000
31 -6.8399 1.00000
32 -6.6419 1.00000
33 -6.4052 1.00000
34 -6.4028 1.00000
35 -6.3881 1.00000
36 -6.1155 1.00000
37 -6.1126 1.00000
38 -6.1082 1.00000
39 -6.1071 1.00000
40 -6.1047 1.00000
41 -6.1025 1.00000
42 -6.1008 1.00000
43 -6.0981 1.00000
44 -6.0953 1.00000
45 -6.0914 1.00000
46 -6.0886 1.00000
47 -6.0862 1.00000
48 -6.0856 1.00000
49 -6.0807 1.00000
50 -6.0770 1.00000
51 -6.0101 1.00000
52 -6.0062 1.00000
53 -6.0021 1.00000
54 -5.9420 1.00000
55 -5.9372 1.00000
56 -5.9302 1.00000
57 -5.9291 1.00000
58 -5.9257 1.00000
59 -5.9149 1.00000
60 -5.7667 1.00000
61 -5.7612 1.00000
62 -5.7544 1.00000
63 -5.7461 1.00000
64 -5.7366 1.00000
65 -5.7269 1.00000
66 -5.6244 1.00000
67 -5.6202 1.00000
68 -5.6159 1.00000
69 -5.6140 1.00000
70 -5.6068 1.00000
71 -5.6045 1.00000
72 -5.5384 1.00000
73 -5.2848 1.00000
74 -5.2710 1.00000
75 -5.2676 1.00000
76 -5.2667 1.00000
77 -5.2622 1.00000
78 -5.2568 1.00000
79 -5.2050 1.00000
80 -5.1752 1.00000
81 -5.1719 1.00000
82 -5.1291 1.00000
83 -5.1133 1.00000
84 -5.1118 1.00000
85 -5.1036 1.00000
86 -5.0998 1.00000
87 -5.0959 1.00000
88 -5.0706 1.00000
89 -5.0680 1.00000
90 -5.0641 1.00000
91 -5.0636 1.00000
92 -5.0580 1.00000
93 -5.0548 1.00000
94 -5.0507 1.00000
95 -4.7338 1.00000
96 -4.6718 1.00000
97 -4.6591 1.00000
98 -4.6584 1.00000
99 -4.6466 1.00000
100 -4.6401 1.00000
101 -4.6230 1.00000
102 -4.6071 1.00000
103 -4.6062 1.00000
104 -4.6037 1.00000
105 -4.5999 1.00000
106 -4.5972 1.00000
107 -4.5934 1.00000
108 -4.5905 1.00000
109 -4.5881 1.00000
110 -4.5858 1.00000
111 -4.5808 1.00000
112 -4.5753 1.00000
113 -4.5144 1.00000
114 -4.4668 1.00000
115 -4.4637 1.00000
116 -4.4610 1.00000
117 -4.4567 1.00000
118 -4.4529 1.00000
119 -4.3535 1.00000
120 -4.1963 1.00000
121 -4.1887 1.00000
122 -4.1861 1.00000
123 -4.1778 1.00000
124 -4.1745 1.00000
125 -4.1677 1.00000
126 -4.1647 1.00000
127 -4.1596 1.00000
128 -4.1475 1.00000
129 -4.1081 1.00000
130 -4.0975 1.00000
131 -4.0784 1.00000
132 -4.0517 1.00000
133 -4.0302 1.00000
134 -4.0195 1.00000
135 -4.0176 1.00000
136 -4.0090 1.00000
137 -4.0078 1.00000
138 -3.9963 1.00000
139 -3.9245 1.00000
140 -3.8899 1.00000
141 -3.8816 1.00000
142 -3.8800 1.00000
143 -3.8760 1.00000
144 -3.8685 1.00000
145 -3.8571 1.00000
146 -3.8488 1.00000
147 -3.8483 1.00000
148 -3.8407 1.00000
149 -3.7694 1.00000
150 -3.7363 1.00000
151 -3.7340 1.00000
152 -3.6520 1.00000
153 -3.6472 1.00000
154 -3.6447 1.00000
155 -3.6421 1.00000
156 -3.6288 1.00000
157 -3.6087 1.00000
158 -3.5432 1.00000
159 -3.5289 1.00000
160 -3.5254 1.00000
161 -3.4059 1.00000
162 -3.3953 1.00000
163 -3.3912 1.00000
164 -3.3878 1.00000
165 -3.3818 1.00000
166 -3.3774 1.00000
167 -3.3111 1.00000
168 -3.2916 1.00000
169 -3.2892 1.00000
170 -3.2878 1.00000
171 -3.2769 1.00000
172 -3.2755 1.00000
173 -3.2686 1.00000
174 -3.2635 1.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.79825
E6 (eV) : -19.9960
E8 (eV) : -17.8022
% E8 : 47.10
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65238 1353.65238 1353.65238
Ewald 391844.61333391676.87597************ -254.32141 -160.55880 117.06010
Hartree402163.29569401999.73858************ -211.76490 -137.59522 84.05442
E(xc) -2991.26903 -2991.18954 -3009.50465 -0.14111 -0.14085 0.11539
Local ************************812804.99712 463.73447 303.21840 -195.09619
n-local 304.25670 300.23597 241.29669 0.65648 1.68682 2.16771
augment 3337.39874 3339.12363 3449.04327 -0.36369 -1.43462 -0.94382
Kinetic 9876.55797 9863.30354 10143.50083 2.37709 -4.09236 -6.63720
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.77231 -39.71856 -26.91205 0.02807 0.01918 -0.00974
-------------------------------------------------------------------------------------
Total -68.93231 -67.87165 -4.32322 0.20500 1.10256 0.71067
in kB -35.71087 -35.16139 -2.23967 0.10620 0.57119 0.36817
external pressure = -24.37 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
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
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)
-----------------------------------------------------------------------------------
10.96267 6.34836 0.04181 0.001741 0.003481 0.003820
9.57864 8.75128 0.04014 0.003772 -0.000061 0.010476
8.19281 6.35116 0.06054 0.003875 -0.000319 0.011725
6.80692 8.74914 0.06155 0.004207 0.004215 0.007257
12.34718 3.94811 0.03634 0.002264 0.002061 -0.000525
10.96464 1.54864 0.04307 -0.001780 0.002683 0.000099
9.57962 3.94945 0.04736 0.001524 -0.000655 0.004628
2.64843 1.54893 0.03110 0.000201 0.000945 0.004764
15.12368 8.75010 0.06269 -0.004384 0.001009 0.006167
13.73550 6.35157 0.04742 0.000813 -0.002834 0.007828
12.34876 8.75051 0.04831 -0.000270 0.000254 0.003090
5.42283 6.35117 0.06154 -0.001546 0.001142 0.008723
8.19383 1.54882 0.04562 0.002637 0.000699 0.007043
6.80973 3.94994 0.05748 -0.001923 0.000831 -0.000033
5.42106 1.54754 0.04706 0.000848 0.003557 -0.003654
4.03559 3.94829 0.04349 -0.001648 0.004307 -0.003914
12.34802 7.14496 2.33909 -0.000378 -0.006053 -0.002333
10.95897 4.74174 2.34269 0.009656 -0.005937 -0.014254
9.57643 7.14977 2.34407 -0.001014 -0.006601 -0.002719
13.73356 4.74453 2.32925 -0.006348 -0.012952 -0.012401
10.96213 9.54424 2.34480 0.003429 0.006394 -0.014543
4.03260 2.34214 2.33268 0.000374 0.005181 -0.014831
8.19408 9.54496 2.33872 -0.005132 0.002486 -0.006907
12.34349 2.33626 2.33167 0.009057 0.009388 -0.002280
8.18785 4.74869 2.35748 -0.007730 -0.009578 -0.008009
6.80049 7.14167 2.37478 0.000360 -0.006781 -0.021378
5.41906 4.74498 2.35173 -0.006114 -0.017646 -0.012309
15.12394 7.14177 2.36280 -0.007369 -0.004258 -0.015985
9.57858 2.33942 2.34329 -0.009358 0.001722 -0.000549
13.73282 9.54281 2.34748 -0.001207 -0.006775 -0.003827
6.80668 2.34221 2.34398 -0.013029 0.002360 -0.005736
16.50755 9.53155 2.36127 -0.006692 -0.001177 -0.008572
5.42102 3.12786 4.59440 -0.002368 -0.002679 0.025131
4.02556 5.52849 4.60010 0.015360 0.009519 0.060043
2.62662 3.12911 4.57477 0.010767 -0.002710 0.026396
12.33682 5.52994 4.58730 0.004983 -0.006478 0.014970
6.81042 0.74003 4.60266 -0.008969 -0.012951 0.020970
10.96038 7.93507 4.59971 -0.009738 -0.009556 0.021336
4.02851 0.73732 4.59654 -0.006052 -0.013111 0.010360
13.73031 7.94162 4.60378 -0.000370 -0.013151 0.020916
9.57187 5.53297 4.60864 -0.010907 -0.007099 0.013034
8.20022 3.13719 4.60529 -0.028723 -0.004537 0.020004
6.79445 5.53246 4.63335 -0.014504 0.014373 0.073237
10.95312 3.13254 4.60967 0.007316 -0.011084 0.005567
8.19026 7.93949 4.61022 -0.006240 -0.022563 0.036067
1.25319 0.72873 4.60122 -0.010873 0.003384 0.009354
5.41632 7.91506 4.65732 -0.002477 -0.023036 0.034433
9.58006 0.73410 4.60467 -0.007073 -0.014258 0.018220
6.81080 3.88946 6.90451 -0.017385 0.027176 -0.017996
5.41372 1.51199 6.90337 -0.006984 -0.001990 -0.039356
4.00330 3.88341 6.85059 0.021077 0.028583 0.008778
8.19095 1.52277 6.91825 -0.022299 -0.017071 -0.016588
5.40682 6.29894 6.95105 -0.015921 0.018122 0.028649
15.10340 8.74063 6.91263 0.003254 -0.019205 -0.035516
13.69526 6.32691 6.86782 0.022307 -0.020477 -0.005757
12.33800 8.73107 6.90378 -0.005826 -0.014337 -0.023168
2.63407 1.51558 6.89929 0.004521 0.005681 -0.029496
12.33132 3.92283 6.90348 0.007077 -0.012424 -0.041936
10.95642 1.52780 6.91452 -0.007204 -0.018585 -0.018380
9.57265 3.92395 6.94215 -0.011040 -0.011679 -0.045351
9.56991 8.72429 6.90548 -0.009069 -0.013171 -0.022782
8.20095 6.32256 6.91848 -0.019616 -0.023214 0.002320
6.80842 8.73429 6.92065 -0.009426 -0.023494 -0.029543
10.94933 6.32689 6.90874 0.005538 -0.016442 -0.030025
8.76323 3.17757 9.23639 0.037058 -0.133225 -0.230900
8.32648 5.66953 9.06182 0.002115 0.083634 0.011032
5.60427 5.17574 9.47630 -0.007680 0.083615 -0.024730
5.38743 6.73271 9.59970 0.116643 0.395585 0.155495
8.34051 5.72992 10.07911 0.049556 0.025780 -0.089016
5.07628 5.96106 9.10396 -0.032808 -0.194390 0.033565
8.84056 3.25533 10.22969 -0.207804 0.138224 -0.043001
6.45936 4.10057 10.31727 0.342915 -0.048848 -0.224106
7.83822 4.38585 10.80775 -0.137965 -0.092999 0.396907
-----------------------------------------------------------------------------------
total drift: 0.000133 -0.000423 -0.002050
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.7665537506 eV
energy without entropy= -455.7661154671 energy(sigma->0) = -455.76640766
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.374 0.213 7.203 7.791
2 0.375 0.213 7.203 7.790
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.201 7.791
5 0.374 0.213 7.205 7.791
6 0.375 0.212 7.205 7.792
7 0.375 0.213 7.204 7.792
8 0.373 0.212 7.204 7.790
9 0.376 0.215 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.201 7.791
12 0.376 0.213 7.202 7.792
13 0.375 0.213 7.203 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.201 7.791
16 0.374 0.213 7.204 7.791
17 0.365 0.273 7.197 7.835
18 0.365 0.272 7.196 7.833
19 0.365 0.272 7.198 7.835
20 0.364 0.273 7.200 7.837
21 0.366 0.273 7.197 7.835
22 0.365 0.273 7.197 7.835
23 0.365 0.272 7.198 7.836
24 0.365 0.272 7.196 7.833
25 0.364 0.271 7.200 7.836
26 0.365 0.272 7.196 7.834
27 0.365 0.273 7.197 7.836
28 0.365 0.273 7.197 7.835
29 0.365 0.272 7.195 7.832
30 0.366 0.274 7.196 7.835
31 0.365 0.273 7.197 7.835
32 0.365 0.272 7.201 7.837
33 0.366 0.273 7.198 7.837
34 0.366 0.274 7.198 7.838
35 0.366 0.273 7.198 7.837
36 0.366 0.273 7.197 7.836
37 0.365 0.272 7.198 7.835
38 0.365 0.271 7.198 7.834
39 0.365 0.271 7.198 7.834
40 0.366 0.273 7.197 7.836
41 0.365 0.271 7.200 7.836
42 0.365 0.272 7.198 7.835
43 0.365 0.273 7.197 7.835
44 0.365 0.272 7.200 7.837
45 0.365 0.271 7.202 7.837
46 0.365 0.272 7.198 7.835
47 0.366 0.273 7.192 7.831
48 0.365 0.272 7.198 7.836
49 0.373 0.215 7.215 7.802
50 0.376 0.215 7.202 7.793
51 0.376 0.214 7.213 7.803
52 0.377 0.218 7.202 7.797
53 0.355 0.242 7.164 7.761
54 0.374 0.211 7.210 7.796
55 0.374 0.212 7.211 7.797
56 0.376 0.216 7.201 7.793
57 0.376 0.216 7.200 7.793
58 0.375 0.214 7.203 7.792
59 0.376 0.215 7.201 7.792
60 0.378 0.219 7.209 7.805
61 0.376 0.216 7.200 7.792
62 0.381 0.221 7.217 7.819
63 0.374 0.212 7.209 7.795
64 0.376 0.216 7.201 7.793
65 1.130 0.629 0.333 2.092
66 1.114 0.632 0.317 2.064
67 1.113 0.709 0.330 2.152
68 1.182 0.632 0.358 2.172
69 0.151 0.633 0.000 0.784
70 0.147 0.641 0.000 0.788
71 0.151 0.633 0.000 0.784
72 0.152 0.629 0.000 0.781
73 0.517 0.673 0.100 1.290
--------------------------------------------------
tot 29.33 21.42 462.26 513.01
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): 5126.841
User time (sec): 4276.064
System time (sec): 850.777
Elapsed time (sec): 5132.492
Maximum memory used (kb): 217136.
Average memory used (kb): N/A
Minor page faults: 226058
Major page faults: 0
Voluntary context switches: 3133