iterations/neb0_image05_iter40_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 2024.09.20 20:45:24
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 0.002- 7 2.77 3 2.77 5 2.77 10 2.77 11 2.77 2 2.77 17 2.80 19 2.80
18 2.80
2 0.408 0.911 0.002- 15 2.77 11 2.77 8 2.77 4 2.77 3 2.77 1 2.77 23 2.80 21 2.80
19 2.80
3 0.408 0.661 0.002- 1 2.77 14 2.77 12 2.77 4 2.77 2 2.77 7 2.77 19 2.79 25 2.80
26 2.81
4 0.158 0.911 0.002- 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 6 2.77 23 2.79 32 2.80
26 2.81
5 0.908 0.411 0.002- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.80 24 2.80
18 2.80
6 0.908 0.161 0.002- 5 2.77 7 2.77 8 2.77 13 2.77 9 2.77 4 2.77 24 2.79 29 2.80
32 2.82
7 0.658 0.411 0.002- 5 2.77 1 2.77 6 2.77 14 2.77 13 2.77 3 2.77 18 2.79 29 2.80
25 2.81
8 0.158 0.161 0.001- 16 2.77 5 2.77 6 2.77 2 2.77 4 2.77 15 2.77 24 2.80 22 2.80
23 2.80
9 0.908 0.911 0.002- 4 2.77 6 2.77 13 2.77 12 2.77 10 2.77 11 2.77 30 2.79 32 2.79
28 2.80
10 0.908 0.661 0.002- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.77 20 2.79 17 2.79
28 2.81
11 0.658 0.911 0.002- 2 2.77 15 2.77 10 2.77 1 2.77 13 2.77 9 2.77 30 2.79 17 2.80
21 2.80
12 0.158 0.661 0.002- 4 2.77 3 2.77 9 2.77 14 2.77 16 2.77 10 2.77 28 2.80 27 2.80
26 2.80
13 0.658 0.161 0.002- 6 2.77 14 2.77 7 2.77 9 2.77 15 2.77 11 2.77 29 2.80 31 2.80
30 2.80
14 0.408 0.411 0.002- 13 2.77 7 2.77 3 2.77 12 2.77 16 2.77 15 2.77 31 2.79 25 2.80
27 2.80
15 0.408 0.161 0.002- 2 2.77 11 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 0.002- 8 2.77 15 2.77 14 2.77 12 2.77 5 2.77 10 2.77 20 2.79 22 2.79
27 2.80
17 0.742 0.744 0.081- 38 2.77 40 2.77 36 2.77 30 2.77 21 2.77 20 2.77 19 2.77 18 2.77
28 2.78 10 2.79 11 2.80 1 2.80
18 0.741 0.494 0.081- 36 2.75 41 2.77 29 2.77 25 2.77 17 2.77 24 2.77 20 2.77 19 2.78
44 2.78 7 2.79 5 2.80 1 2.80
19 0.491 0.745 0.081- 38 2.76 23 2.77 45 2.77 21 2.77 25 2.77 17 2.77 26 2.77 18 2.78
41 2.78 3 2.79 1 2.80 2 2.80
20 0.992 0.494 0.080- 36 2.77 35 2.77 34 2.77 28 2.77 27 2.77 17 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 37 2.77 19 2.77 23 2.77 38 2.77 22 2.77 30 2.77 17 2.77
31 2.77 11 2.80 15 2.80 2 2.80
22 0.242 0.244 0.081- 35 2.76 33 2.77 31 2.77 39 2.77 23 2.77 21 2.77 20 2.77 27 2.77
24 2.77 15 2.79 16 2.79 8 2.80
23 0.242 0.994 0.081- 39 2.76 19 2.77 21 2.77 46 2.77 24 2.77 22 2.77 32 2.77 26 2.78
45 2.78 4 2.79 2 2.80 8 2.80
24 0.992 0.244 0.081- 35 2.75 29 2.77 23 2.77 46 2.77 18 2.77 22 2.77 32 2.78 20 2.78
44 2.78 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 19 2.77 18 2.77 31 2.77 29 2.78
43 2.78 14 2.80 3 2.80 7 2.81
26 0.241 0.744 0.081- 45 2.76 32 2.76 28 2.76 27 2.77 25 2.77 19 2.77 43 2.78 23 2.78
47 2.78 12 2.80 3 2.81 4 2.81
27 0.242 0.494 0.081- 34 2.76 26 2.77 28 2.77 33 2.77 25 2.77 20 2.77 31 2.77 22 2.77
43 2.78 14 2.80 12 2.80 16 2.80
28 0.992 0.744 0.081- 40 2.76 32 2.76 26 2.76 34 2.76 27 2.77 20 2.77 30 2.77 17 2.78
47 2.79 12 2.80 9 2.80 10 2.81
29 0.742 0.244 0.081- 42 2.77 44 2.77 48 2.77 24 2.77 18 2.77 30 2.77 31 2.77 25 2.78
32 2.78 13 2.80 6 2.80 7 2.80
30 0.742 0.994 0.081- 37 2.76 48 2.76 40 2.77 17 2.77 21 2.77 31 2.77 29 2.77 32 2.77
28 2.77 9 2.79 11 2.79 13 2.80
31 0.492 0.244 0.081- 33 2.76 37 2.77 22 2.77 42 2.77 21 2.77 30 2.77 29 2.77 27 2.77
25 2.77 14 2.79 15 2.80 13 2.80
32 0.992 0.993 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 24 2.78 29 2.78
9 2.79 4 2.80 47 2.81 6 2.82
33 0.326 0.326 0.158- 31 2.76 37 2.77 27 2.77 43 2.77 22 2.77 51 2.77 39 2.77 42 2.77
34 2.78 35 2.79 49 2.80 50 2.81
34 0.075 0.576 0.159- 47 2.76 27 2.76 28 2.76 20 2.77 43 2.77 36 2.77 35 2.78 33 2.78
40 2.78 55 2.79 51 2.79 53 2.82
35 0.074 0.326 0.158- 24 2.75 22 2.76 51 2.76 44 2.77 20 2.77 36 2.77 46 2.77 39 2.77
34 2.78 33 2.79 58 2.81 57 2.82
36 0.825 0.576 0.158- 18 2.75 20 2.77 44 2.77 35 2.77 17 2.77 41 2.77 38 2.77 55 2.77
34 2.77 40 2.78 64 2.81 58 2.82
37 0.575 0.077 0.158- 30 2.76 33 2.77 40 2.77 31 2.77 21 2.77 48 2.77 42 2.77 39 2.78
38 2.78 50 2.80 52 2.80 56 2.80
38 0.575 0.826 0.158- 19 2.76 17 2.77 45 2.77 21 2.77 36 2.77 40 2.77 41 2.77 39 2.78
37 2.78 56 2.80 61 2.80 64 2.81
39 0.325 0.077 0.158- 21 2.76 23 2.76 45 2.77 22 2.77 33 2.77 35 2.77 46 2.77 38 2.78
37 2.78 50 2.80 57 2.80 61 2.81
40 0.825 0.827 0.158- 28 2.76 30 2.77 17 2.77 37 2.77 48 2.77 38 2.77 47 2.77 34 2.78
36 2.78 55 2.78 54 2.80 56 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 2.76 41 2.76 25 2.77 29 2.77 31 2.77 37 2.77 48 2.77 33 2.77
43 2.78 49 2.79 52 2.82 60 2.82
43 0.325 0.577 0.160- 47 2.75 33 2.77 34 2.77 41 2.78 45 2.78 42 2.78 26 2.78 27 2.78
25 2.78 62 2.79 53 2.80 49 2.80
44 0.825 0.327 0.159- 42 2.76 35 2.77 48 2.77 36 2.77 29 2.77 41 2.77 46 2.77 18 2.78
24 2.78 58 2.79 59 2.80 60 2.82
45 0.325 0.827 0.159- 26 2.76 19 2.77 38 2.77 39 2.77 46 2.77 47 2.77 41 2.77 43 2.78
23 2.78 61 2.79 63 2.80 62 2.82
46 0.075 0.076 0.158- 32 2.75 48 2.76 35 2.77 23 2.77 45 2.77 24 2.77 44 2.77 39 2.77
47 2.78 57 2.80 59 2.81 63 2.81
47 0.076 0.825 0.160- 43 2.75 34 2.76 45 2.77 40 2.77 63 2.78 54 2.78 26 2.78 46 2.78
28 2.79 48 2.79 53 2.80 32 2.81
48 0.825 0.077 0.158- 32 2.76 46 2.76 30 2.76 44 2.77 29 2.77 37 2.77 40 2.77 42 2.77
47 2.79 54 2.80 59 2.80 52 2.81
49 0.411 0.406 0.238- 52 2.74 60 2.76 50 2.76 53 2.79 42 2.79 62 2.80 33 2.80 43 2.80
51 2.81
50 0.409 0.158 0.238- 56 2.75 51 2.76 49 2.76 61 2.77 52 2.77 57 2.78 37 2.80 39 2.80
33 2.81
51 0.159 0.405 0.236- 57 2.74 50 2.76 58 2.76 35 2.76 33 2.77 53 2.79 34 2.79 49 2.81
55 2.81
52 0.659 0.159 0.238- 49 2.74 54 2.75 59 2.77 56 2.77 60 2.77 50 2.77 37 2.80 48 2.81
42 2.82
53 0.159 0.656 0.239- 68 2.62 67 2.77 49 2.79 51 2.79 55 2.79 62 2.80 43 2.80 47 2.80
54 2.81 63 2.81 34 2.82
54 0.907 0.911 0.238- 52 2.75 59 2.76 56 2.77 47 2.78 63 2.79 55 2.79 40 2.80 48 2.80
53 2.81
55 0.906 0.659 0.237- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.78 34 2.79 53 2.79 54 2.79
51 2.81
56 0.658 0.910 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 2.80
57 0.159 0.158 0.238- 51 2.74 63 2.75 59 2.77 61 2.77 50 2.78 58 2.78 46 2.80 39 2.80
35 2.82
58 0.908 0.409 0.238- 51 2.76 60 2.76 59 2.76 55 2.77 64 2.77 57 2.78 44 2.79 35 2.81
36 2.82
59 0.909 0.159 0.238- 58 2.76 54 2.76 60 2.77 57 2.77 52 2.77 63 2.77 48 2.80 44 2.80
46 2.81
60 0.659 0.409 0.239- 65 2.53 49 2.76 58 2.76 62 2.77 59 2.77 64 2.77 52 2.77 44 2.82
42 2.82 41 2.83
61 0.409 0.909 0.238- 63 2.76 62 2.76 50 2.77 56 2.77 64 2.77 57 2.77 45 2.79 38 2.80
39 2.81
62 0.410 0.659 0.238- 66 2.25 64 2.75 61 2.76 60 2.77 63 2.78 43 2.79 49 2.80 53 2.80
41 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 2.80 46 2.81
53 2.81
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 2.81
65 0.625 0.335 0.318- 71 1.01 60 2.53
66 0.458 0.587 0.312- 69 1.02 62 2.25
67 0.239 0.535 0.325- 70 1.02 68 1.59 72 1.60 53 2.77
68 0.138 0.699 0.328- 70 0.97 67 1.59 53 2.62
69 0.455 0.596 0.347- 66 1.02
70 0.149 0.617 0.313- 68 0.97 67 1.02
71 0.627 0.340 0.353- 65 1.01
72 0.370 0.428 0.355- 67 1.60
73 0.478 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)
0.658119190 0.660990040 0.001698230
0.408136440 0.911219350 0.001656270
0.408216120 0.661129150 0.002069540
0.158166150 0.911086240 0.002091120
0.908041870 0.410979960 0.001640270
0.908122750 0.161199550 0.001702320
0.658286140 0.411074070 0.001798370
0.158052330 0.161169270 0.001479410
0.908240500 0.911135340 0.002119440
0.908008050 0.661189810 0.001859770
0.658022730 0.911127110 0.001868050
0.158246130 0.661109430 0.002017440
0.658223110 0.161136290 0.001770090
0.408305440 0.411110370 0.002082430
0.408184170 0.161013270 0.001870610
0.158245160 0.410945800 0.001842390
0.741551020 0.744123230 0.080695060
0.741453470 0.493960690 0.080769620
0.491232580 0.744504240 0.080744050
0.991630640 0.494179590 0.080492370
0.491559470 0.994027960 0.080829970
0.241698040 0.244045010 0.080632420
0.241718890 0.994114760 0.080596560
0.991628960 0.243676910 0.080549670
0.490991600 0.494551700 0.081117710
0.241299490 0.743818870 0.081469890
0.241513820 0.494299450 0.081056300
0.992072480 0.743883620 0.081193000
0.741742510 0.243930310 0.080755040
0.741558600 0.993924360 0.080816280
0.491547440 0.244068500 0.080822370
0.992243880 0.992954510 0.081185880
0.325785920 0.326436080 0.158470170
0.074988920 0.576365530 0.158545470
0.074248130 0.326387060 0.157883680
0.824813180 0.576165450 0.158107090
0.575433190 0.077141450 0.158486340
0.575199530 0.826438460 0.158420360
0.324871720 0.076846980 0.158355500
0.824757590 0.827234410 0.158476040
0.575070030 0.576344640 0.158641430
0.575622690 0.327093940 0.158559170
0.324540800 0.576816450 0.159514070
0.824752020 0.326609230 0.158695230
0.325185810 0.826861410 0.158634830
0.074825840 0.076411230 0.158354540
0.076199810 0.824631230 0.160099220
0.825471140 0.076814520 0.158393010
0.411415540 0.406107460 0.237772830
0.409388460 0.158066180 0.237648700
0.158769880 0.405140480 0.236270680
0.658961840 0.158986100 0.238036740
0.158973950 0.656413150 0.238865280
0.906926870 0.910824930 0.237647820
0.905705210 0.659408760 0.236626030
0.657970080 0.909673530 0.237590000
0.158723820 0.158419800 0.237561360
0.908093190 0.408792310 0.237687660
0.908556190 0.159359960 0.237805110
0.659030930 0.408809530 0.238812250
0.408740070 0.908853680 0.237605870
0.410153400 0.658848550 0.238070390
0.159170610 0.909977160 0.237866480
0.658270910 0.658997620 0.237741430
0.624679970 0.334589440 0.317833050
0.458365590 0.587122240 0.311528430
0.238799360 0.535316830 0.325029730
0.138161440 0.699308010 0.327944670
0.454962460 0.595791420 0.346541760
0.148600800 0.616530550 0.312725090
0.627017750 0.339684730 0.352528430
0.370449180 0.428112070 0.354647000
0.478451140 0.456908120 0.372466470
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)
0.65811919 0.66099004 0.00169823
0.40813644 0.91121935 0.00165627
0.40821612 0.66112915 0.00206954
0.15816615 0.91108624 0.00209112
0.90804187 0.41097996 0.00164027
0.90812275 0.16119955 0.00170232
0.65828614 0.41107407 0.00179837
0.15805233 0.16116927 0.00147941
0.90824050 0.91113534 0.00211944
0.90800805 0.66118981 0.00185977
0.65802273 0.91112711 0.00186805
0.15824613 0.66110943 0.00201744
0.65822311 0.16113629 0.00177009
0.40830544 0.41111037 0.00208243
0.40818417 0.16101327 0.00187061
0.15824516 0.41094580 0.00184239
0.74155102 0.74412323 0.08069506
0.74145347 0.49396069 0.08076962
0.49123258 0.74450424 0.08074405
0.99163064 0.49417959 0.08049237
0.49155947 0.99402796 0.08082997
0.24169804 0.24404501 0.08063242
0.24171889 0.99411476 0.08059656
0.99162896 0.24367691 0.08054967
0.49099160 0.49455170 0.08111771
0.24129949 0.74381887 0.08146989
0.24151382 0.49429945 0.08105630
0.99207248 0.74388362 0.08119300
0.74174251 0.24393031 0.08075504
0.74155860 0.99392436 0.08081628
0.49154744 0.24406850 0.08082237
0.99224388 0.99295451 0.08118588
0.32578592 0.32643608 0.15847017
0.07498892 0.57636553 0.15854547
0.07424813 0.32638706 0.15788368
0.82481318 0.57616545 0.15810709
0.57543319 0.07714145 0.15848634
0.57519953 0.82643846 0.15842036
0.32487172 0.07684698 0.15835550
0.82475759 0.82723441 0.15847604
0.57507003 0.57634464 0.15864143
0.57562269 0.32709394 0.15855917
0.32454080 0.57681645 0.15951407
0.82475202 0.32660923 0.15869523
0.32518581 0.82686141 0.15863483
0.07482584 0.07641123 0.15835454
0.07619981 0.82463123 0.16009922
0.82547114 0.07681452 0.15839301
0.41141554 0.40610746 0.23777283
0.40938846 0.15806618 0.23764870
0.15876988 0.40514048 0.23627068
0.65896184 0.15898610 0.23803674
0.15897395 0.65641315 0.23886528
0.90692687 0.91082493 0.23764782
0.90570521 0.65940876 0.23662603
0.65797008 0.90967353 0.23759000
0.15872382 0.15841980 0.23756136
0.90809319 0.40879231 0.23768766
0.90855619 0.15935996 0.23780511
0.65903093 0.40880953 0.23881225
0.40874007 0.90885368 0.23760587
0.41015340 0.65884855 0.23807039
0.15917061 0.90997716 0.23786648
0.65827091 0.65899762 0.23774143
0.62467997 0.33458944 0.31783305
0.45836559 0.58712224 0.31152843
0.23879936 0.53531683 0.32502973
0.13816144 0.69930801 0.32794467
0.45496246 0.59579142 0.34654176
0.14860080 0.61653055 0.31272509
0.62701775 0.33968473 0.35252843
0.37044918 0.42811207 0.35464700
0.47845114 0.45690812 0.37246647
position of ions in cartesian coordinates (Angst):
10.96066490 6.34651963 0.04933768
9.57626488 8.74910535 0.04811864
8.19078611 6.34785530 0.06012513
6.80413180 8.74782729 0.06075208
12.34561422 3.94603886 0.04765380
10.96186605 1.54776327 0.04945650
9.57711952 3.94694246 0.05224699
2.64574369 1.54747254 0.04298043
15.12040206 8.74829872 0.06157485
13.73226471 6.34843773 0.05403081
12.34621746 8.74821970 0.05427136
5.41928492 6.34766596 0.05861150
8.19090346 1.54715588 0.05142539
6.80581013 3.94729100 0.06049962
5.41806520 1.54597470 0.05434573
4.03250494 3.94571087 0.05352588
12.34650969 7.14472594 2.34438623
10.95866497 4.74278132 2.34655238
9.57336669 7.14838423 2.34580951
13.73356729 4.74488310 2.33849760
10.96021281 9.54419519 2.34830569
4.03253258 2.34320694 2.34256639
8.19073687 9.54502861 2.34152457
12.34489992 2.33967261 2.34016230
8.18509591 4.74845593 2.35666523
6.79858462 7.14180362 2.36689691
5.41776278 4.74603394 2.35488113
15.12268739 7.14242532 2.35885259
9.57583896 2.34210564 2.34612880
13.73135346 9.54320047 2.34790797
6.80271770 2.34343248 2.34808489
16.50529936 9.53388842 2.35864574
5.42153702 3.13428776 4.60394087
4.02644724 5.53399436 4.60612852
2.63249137 3.13381709 4.58690192
12.33856347 5.53207328 4.59339252
6.80739896 0.74067641 4.60441065
10.95849787 7.93507858 4.60249377
4.02781703 0.73784904 4.60060943
13.72973503 7.94272093 4.60411141
9.57067988 5.53379378 4.60891639
8.19509871 3.14060422 4.60652653
6.79570322 5.53832388 4.63426868
10.95448331 3.13595026 4.61047941
8.18896577 7.93913955 4.60872464
1.25316821 0.73366517 4.60058154
5.41612041 7.91772640 4.65126870
9.57773197 0.73753738 4.60169919
6.81255812 3.89925538 6.90787452
5.41507999 1.51767811 6.90426825
4.00614096 3.88997088 6.86423344
8.18717422 1.52651075 6.91554174
5.40132060 6.30257446 6.93961283
15.10411724 8.74531831 6.90424268
13.69686019 6.33133691 6.87455721
12.33757588 8.73426310 6.90256287
2.63794688 1.52107340 6.90173081
12.33405607 3.92503406 6.90540013
10.95647388 1.53010038 6.90881233
9.57282357 3.92519940 6.93807218
9.56984330 8.72639128 6.90302393
8.19962215 6.32595804 6.91651936
6.80912002 8.73717842 6.91059528
10.95130213 6.32738934 6.90696228
8.78054271 3.21257254 9.23381712
8.33653469 5.63727529 9.05065269
5.61504558 5.13986379 9.44289804
5.40835987 6.71443100 9.52758408
8.34686168 5.72051274 10.06787443
5.06522740 5.91964024 9.08541855
8.83470692 3.26149515 10.24180164
6.48034967 4.11053343 10.30335121
7.83738585 4.38701974 10.82104982
--------------------------------------------------------------------------------------------------------
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 4539 (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) : 0.4233724E+04 (-0.2539465E+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 -0.000328 electrons x Angstroem
Tr[quadrupol] -14247.543420
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006207 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65859041
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -407288.11068481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.45520509
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00260748
eigenvalues EBANDS = 2477.02895661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4233.72363132 eV
energy without entropy = 4233.72623880 energy(sigma->0) = 4233.72450048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.4337753E+04 (-0.3934230E+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 -0.000328 electrons x Angstroem
Tr[quadrupol] -14247.543420
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006207 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65859041
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -407288.11068481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.45520509
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00343051
eigenvalues EBANDS = -1860.72371629
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.02986460 eV
energy without entropy = -104.02643410 energy(sigma->0) = -104.02872110
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3227090E+03 (-0.3021437E+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 -0.000328 electrons x Angstroem
Tr[quadrupol] -14247.543420
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006207 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65859041
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -407288.11068481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.45520509
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00982228
eigenvalues EBANDS = -2183.44593318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.73882870 eV
energy without entropy = -426.74865098 energy(sigma->0) = -426.74210279
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10912
total energy-change (2. order) :-0.8537826E+01 (-0.8430968E+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 -0.000328 electrons x Angstroem
Tr[quadrupol] -14247.543420
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006207 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65859041
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -407288.11068481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.45520509
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01337173
eigenvalues EBANDS = -2191.98730823
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.27665430 eV
energy without entropy = -435.29002603 energy(sigma->0) = -435.28111154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11080
total energy-change (2. order) :-0.2941137E+00 (-0.2929971E+00)
number of electron 674.0000011 magnetization 69.7877247
augmentation part 188.6812427 magnetization 54.5966488
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000328 electrons x Angstroem
Tr[quadrupol] -14247.543420
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006207 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99646E+01 rms(broyden)= 0.99643E+01
rms(prec ) = 0.10031E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65859041
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -407288.11068481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.45520509
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01345172
eigenvalues EBANDS = -2192.28150191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.57076800 eV
energy without entropy = -435.58421972 energy(sigma->0) = -435.57525191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9718
total energy-change (2. order) : 0.5647507E+02 (-0.1138590E+02)
number of electron 674.0000011 magnetization 66.3865797
augmentation part 198.5189764 magnetization 48.1609134
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.050925 electrons x Angstroem
Tr[quadrupol] -14238.517236
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000076 eV
added-field ion interaction 0.403821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67456E+01 rms(broyden)= 0.67454E+01
rms(prec ) = 0.69272E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0684
1.0684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.05612796
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406560.24424552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.73994921
PAW double counting = 52099.36852408 -50390.63659267
entropy T*S EENTRO = 0.00432821
eigenvalues EBANDS = -2781.22603441
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.09569536 eV
energy without entropy = -379.10002357 energy(sigma->0) = -379.09713809
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9890
total energy-change (2. order) :-0.1161957E+03 (-0.1576576E+02)
number of electron 674.0000011 magnetization 63.2730473
augmentation part 194.5822270 magnetization 52.7680777
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.653901 electrons x Angstroem
Tr[quadrupol] -14262.455538
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012509 eV
added-field ion interaction -14.940210 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89528E+01 rms(broyden)= 0.89526E+01
rms(prec ) = 0.99727E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8894
1.4221 0.3566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.69966374
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -407382.23243532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.06684818
PAW double counting = 57353.97797968 -55691.92545131
entropy T*S EENTRO = -0.00090858
eigenvalues EBANDS = -1999.71930418
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.29135999 eV
energy without entropy = -495.29045141 energy(sigma->0) = -495.29105713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9822
total energy-change (2. order) : 0.1094234E+03 (-0.5816103E+01)
number of electron 674.0000011 magnetization 61.4388996
augmentation part 201.4286846 magnetization 46.4658476
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.343274 electrons x Angstroem
Tr[quadrupol] -14250.389825
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003447 eV
added-field ion interaction 6.818862 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35302E+01 rms(broyden)= 0.35299E+01
rms(prec ) = 0.42342E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9346
1.8812 0.6063 0.3164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.46779741
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406786.93525078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.47155196
PAW double counting = 60551.11183488 -58923.64790582
entropy T*S EENTRO = -0.00742724
eigenvalues EBANDS = -2478.17077732
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.86792911 eV
energy without entropy = -385.86050187 energy(sigma->0) = -385.86545336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10274
total energy-change (2. order) :-0.1404137E+03 (-0.5067097E+01)
number of electron 674.0000011 magnetization 59.4671891
augmentation part 196.5715070 magnetization 46.6482495
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -3.447567 electrons x Angstroem
Tr[quadrupol] -14244.669668
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.347719 eV
added-field ion interaction -37.624405 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91604E+01 rms(broyden)= 0.91602E+01
rms(prec ) = 0.12703E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8352
2.1695 0.7288 0.3142 0.1281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.68025884
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406713.64979242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.10999385
PAW double counting = 61368.68922802 -59745.35814605
entropy T*S EENTRO = 0.00167168
eigenvalues EBANDS = -2641.59711922
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -526.28165751 eV
energy without entropy = -526.28332918 energy(sigma->0) = -526.28221473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10396
total energy-change (2. order) : 0.1393566E+03 (-0.3472298E+01)
number of electron 674.0000011 magnetization 58.1470522
augmentation part 201.4459132 magnetization 40.6734637
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.632033 electrons x Angstroem
Tr[quadrupol] -14251.193177
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011686 eV
added-field ion interaction -0.645418 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36429E+01 rms(broyden)= 0.36426E+01
rms(prec ) = 0.40265E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7477
2.2331 0.7479 0.3810 0.2685 0.1078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.99527839
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406833.27165512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.60213886
PAW double counting = 62260.75487985 -60645.69103310
entropy T*S EENTRO = 0.00736752
eigenvalues EBANDS = -2416.16430911
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.92508493 eV
energy without entropy = -386.93245244 energy(sigma->0) = -386.92754077
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9776
total energy-change (2. order) : 0.1146660E+02 (-0.6971607E+00)
number of electron 674.0000011 magnetization 57.3922177
augmentation part 201.3632635 magnetization 40.7381928
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.076052 electrons x Angstroem
Tr[quadrupol] -14250.954843
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000169 eV
added-field ion interaction 0.077662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18903E+01 rms(broyden)= 0.18902E+01
rms(prec ) = 0.21115E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7022
2.0020 0.7275 0.7275 0.3249 0.3249 0.1064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.72987620
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406838.73668552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.03999524
PAW double counting = 62501.06512513 -60886.91333424
entropy T*S EENTRO = -0.00179332
eigenvalues EBANDS = -2397.48391506
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.45848378 eV
energy without entropy = -375.45669047 energy(sigma->0) = -375.45788601
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10261
total energy-change (2. order) :-0.3868017E+01 (-0.5471849E+00)
number of electron 674.0000011 magnetization 56.2116718
augmentation part 200.9906353 magnetization 39.7942424
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.185947 electrons x Angstroem
Tr[quadrupol] -14250.017269
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001012 eV
added-field ion interaction -1.474501 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13920E+01 rms(broyden)= 0.13919E+01
rms(prec ) = 0.14947E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6862
1.9782 0.7891 0.7891 0.5340 0.3031 0.3031 0.1068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.17687050
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406831.54925967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.15939748
PAW double counting = 61965.52050933 -60343.84447573
entropy T*S EENTRO = -0.00629256
eigenvalues EBANDS = -2411.62549760
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.32650047 eV
energy without entropy = -379.32020791 energy(sigma->0) = -379.32440295
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10164
total energy-change (2. order) :-0.2800863E+01 (-0.1834190E+00)
number of electron 674.0000011 magnetization 54.1547787
augmentation part 200.7985077 magnetization 38.4176454
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.122359 electrons x Angstroem
Tr[quadrupol] -14250.717265
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000438 eV
added-field ion interaction -0.605194 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12995E+01 rms(broyden)= 0.12994E+01
rms(prec ) = 0.13712E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6881
2.0744 0.9516 0.7218 0.7218 0.3374 0.3374 0.1068 0.2533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.04675129
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406858.82261210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.83618947
PAW double counting = 61958.81326634 -60336.29248347
entropy T*S EENTRO = -0.00665997
eigenvalues EBANDS = -2386.54406314
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.12736378 eV
energy without entropy = -382.12070381 energy(sigma->0) = -382.12514379
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10127
total energy-change (2. order) :-0.1183951E+01 (-0.6451007E-01)
number of electron 674.0000011 magnetization 52.1719741
augmentation part 200.5888920 magnetization 36.2980172
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.091135 electrons x Angstroem
Tr[quadrupol] -14252.095332
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000243 eV
added-field ion interaction 0.093065 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10190E+01 rms(broyden)= 0.10190E+01
rms(prec ) = 0.10667E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6894
2.1436 1.0525 0.7484 0.7484 0.5429 0.1067 0.3068 0.3068 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.74520506
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406908.58650226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.52657374
PAW double counting = 62137.07808037 -60515.98613553
entropy T*S EENTRO = -0.00881332
eigenvalues EBANDS = -2335.92197061
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31131475 eV
energy without entropy = -383.30250143 energy(sigma->0) = -383.30837697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10286
total energy-change (2. order) :-0.2246369E+01 (-0.5177426E-01)
number of electron 674.0000011 magnetization 48.6797756
augmentation part 200.4942321 magnetization 32.8834369
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.093892 electrons x Angstroem
Tr[quadrupol] -14253.117649
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000258 eV
added-field ion interaction 0.656154 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88245E+00 rms(broyden)= 0.88243E+00
rms(prec ) = 0.91676E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6918
2.1560 1.0326 1.0326 0.7112 0.7112 0.1067 0.3127 0.3127 0.3268 0.2154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.30827936
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406940.42516387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.82952732
PAW double counting = 62197.46962465 -60577.17519824
entropy T*S EENTRO = -0.00382828
eigenvalues EBANDS = -2304.40317243
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.55768370 eV
energy without entropy = -385.55385543 energy(sigma->0) = -385.55640761
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11376
total energy-change (2. order) :-0.4811850E+01 (-0.1195125E+00)
number of electron 674.0000011 magnetization 44.4093210
augmentation part 200.3753042 magnetization 29.5197973
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.104864 electrons x Angstroem
Tr[quadrupol] -14254.151787
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000322 eV
added-field ion interaction 1.045713 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82163E+00 rms(broyden)= 0.82161E+00
rms(prec ) = 0.86746E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7386
1.9321 1.9321 1.1913 0.6230 0.6230 0.5983 0.1067 0.3180 0.3180 0.2702
0.2115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.69777488
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406975.35085239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.00301749
PAW double counting = 62109.57959232 -60488.97017247
entropy T*S EENTRO = -0.00560741
eigenvalues EBANDS = -2272.16553362
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.36953340 eV
energy without entropy = -390.36392599 energy(sigma->0) = -390.36766426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11833
total energy-change (2. order) :-0.5288098E+01 (-0.1818175E+00)
number of electron 674.0000011 magnetization 38.2610334
augmentation part 200.2305967 magnetization 24.3013367
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.192981 electrons x Angstroem
Tr[quadrupol] -14254.658161
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001090 eV
added-field ion interaction -6.712333 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70582E+00 rms(broyden)= 0.70580E+00
rms(prec ) = 0.76265E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8455
2.6895 2.6895 1.1157 0.6662 0.6662 0.7512 0.1067 0.3190 0.3190 0.3551
0.2591 0.2090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.93896034
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -407004.30700550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.92193183
PAW double counting = 61892.43942787 -60270.14346953
entropy T*S EENTRO = -0.01152134
eigenvalues EBANDS = -2239.33820277
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.65763130 eV
energy without entropy = -395.64610996 energy(sigma->0) = -395.65379085
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12554
total energy-change (2. order) :-0.6414185E+01 (-0.3470017E+00)
number of electron 674.0000011 magnetization 36.4136442
augmentation part 200.0960651 magnetization 24.7698039
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.257329 electrons x Angstroem
Tr[quadrupol] -14255.383779
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001937 eV
added-field ion interaction -12.021588 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74001E+00 rms(broyden)= 0.74000E+00
rms(prec ) = 0.78003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8406
3.3214 2.4931 1.0380 0.8784 0.6509 0.6509 0.1067 0.3455 0.3455 0.3481
0.2856 0.2572 0.2068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.62885752
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -407028.27303718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.26121694
PAW double counting = 61631.21570840 -60006.59453715
entropy T*S EENTRO = -0.01895912
eigenvalues EBANDS = -2215.13331342
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.07181621 eV
energy without entropy = -402.05285709 energy(sigma->0) = -402.06549650
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10664
total energy-change (2. order) :-0.1141659E+01 (-0.3657473E-01)
number of electron 674.0000011 magnetization 34.4104634
augmentation part 200.0859419 magnetization 23.4811699
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.271934 electrons x Angstroem
Tr[quadrupol] -14255.476733
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002163 eV
added-field ion interaction -14.326570 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67279E+00 rms(broyden)= 0.67278E+00
rms(prec ) = 0.71146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8384
3.7440 2.4183 0.9838 0.9838 0.6290 0.6290 0.4609 0.4609 0.1067 0.3009
0.3009 0.2799 0.2096 0.2290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.32364943
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -407030.40387540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.58749727
PAW double counting = 61616.27967658 -59991.57353144
entropy T*S EENTRO = -0.02025066
eigenvalues EBANDS = -2211.24888920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.21347562 eV
energy without entropy = -403.19322497 energy(sigma->0) = -403.20672540
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11208
total energy-change (2. order) :-0.1850359E+01 (-0.4692424E-01)
number of electron 674.0000011 magnetization 27.4044494
augmentation part 200.0538285 magnetization 17.2976275
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.281267 electrons x Angstroem
Tr[quadrupol] -14255.549252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002314 eV
added-field ion interaction -15.657475 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65039E+00 rms(broyden)= 0.65038E+00
rms(prec ) = 0.69584E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9522
5.2858 2.2886 1.0674 1.0674 0.7123 0.7123 0.7656 0.6420 0.1067 0.3152
0.3152 0.3421 0.2589 0.2089 0.1944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.99259349
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -407028.13035224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.24689397
PAW double counting = 61612.89675800 -59988.21453153
entropy T*S EENTRO = -0.01166063
eigenvalues EBANDS = -2212.68578342
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.06383456 eV
energy without entropy = -405.05217394 energy(sigma->0) = -405.05994769
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13649
total energy-change (2. order) :-0.4283615E+01 (-0.2798273E+00)
number of electron 674.0000011 magnetization 21.4598845
augmentation part 200.0190227 magnetization 13.6741335
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.284985 electrons x Angstroem
Tr[quadrupol] -14255.773600
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002376 eV
added-field ion interaction -15.014143 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56430E+00 rms(broyden)= 0.56429E+00
rms(prec ) = 0.59528E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1328
8.1481 2.1604 1.3951 1.3951 0.9448 0.7010 0.7010 0.5958 0.1067 0.3875
0.3165 0.3165 0.2925 0.2626 0.2078 0.1942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.63586403
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -407014.15525507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.92818136
PAW double counting = 61587.73950724 -59963.18892965
entropy T*S EENTRO = -0.01939498
eigenvalues EBANDS = -2228.12966984
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.34744912 eV
energy without entropy = -409.32805414 energy(sigma->0) = -409.34098412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12817
total energy-change (2. order) :-0.2607146E+01 (-0.1396321E+00)
number of electron 674.0000011 magnetization 19.4781383
augmentation part 199.9971216 magnetization 14.6997031
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.241799 electrons x Angstroem
Tr[quadrupol] -14255.819095
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001710 eV
added-field ion interaction -10.574660 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58532E+00 rms(broyden)= 0.58530E+00
rms(prec ) = 0.59240E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1274
8.8593 2.1678 1.4673 1.4673 0.9098 0.7082 0.7082 0.6082 0.3889 0.1067
0.3183 0.3183 0.2713 0.2713 0.2055 0.2055 0.1837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.07601282
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406991.55474565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.53572364
PAW double counting = 61583.35396058 -59959.24023473
entropy T*S EENTRO = -0.02878415
eigenvalues EBANDS = -2254.93877570
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.95459539 eV
energy without entropy = -411.92581124 energy(sigma->0) = -411.94500068
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10569
total energy-change (2. order) :-0.1610079E+01 (-0.1320151E-01)
number of electron 674.0000011 magnetization 18.6747848
augmentation part 200.0004570 magnetization 14.8191246
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.231150 electrons x Angstroem
Tr[quadrupol] -14255.697912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001563 eV
added-field ion interaction -8.729582 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57027E+00 rms(broyden)= 0.57027E+00
rms(prec ) = 0.57697E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0806
8.9747 2.1749 1.4731 1.4731 0.9073 0.7098 0.7098 0.6096 0.3861 0.3174
0.3174 0.1067 0.2710 0.2710 0.2075 0.1946 0.1737 0.1737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.92123768
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406978.16733318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.89621743
PAW double counting = 61562.58671809 -59938.53312455
entropy T*S EENTRO = -0.02031295
eigenvalues EBANDS = -2270.09032506
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.56467476 eV
energy without entropy = -413.54436180 energy(sigma->0) = -413.55790377
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10362
total energy-change (2. order) :-0.5012940E+00 (-0.3766901E-02)
number of electron 674.0000011 magnetization 17.0845014
augmentation part 200.0100957 magnetization 13.5789452
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.230924 electrons x Angstroem
Tr[quadrupol] -14255.584448
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001560 eV
added-field ion interaction -8.721071 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56951E+00 rms(broyden)= 0.56951E+00
rms(prec ) = 0.57803E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0901
9.4282 2.1891 1.4841 1.4841 0.9205 0.7125 0.7125 0.6097 0.4436 0.4436
0.1067 0.3884 0.3170 0.3170 0.2882 0.2644 0.2076 0.2034 0.1905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.92975173
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406972.87585266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.39267672
PAW double counting = 61549.29999893 -59925.21984145
entropy T*S EENTRO = -0.01645254
eigenvalues EBANDS = -2275.41849731
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.06596880 eV
energy without entropy = -414.04951625 energy(sigma->0) = -414.06048461
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11063
total energy-change (2. order) :-0.3054262E+00 (-0.5214727E-02)
number of electron 674.0000011 magnetization 13.4457063
augmentation part 200.0120862 magnetization 10.5843753
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.227398 electrons x Angstroem
Tr[quadrupol] -14255.422230
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001513 eV
added-field ion interaction -8.587898 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57058E+00 rms(broyden)= 0.57058E+00
rms(prec ) = 0.58119E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1550
10.6760 2.1982 1.4999 1.4999 0.9557 0.8453 0.8453 0.7069 0.7069 0.6083
0.4061 0.1067 0.3186 0.3186 0.2915 0.2915 0.2519 0.2078 0.1927 0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.06297192
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406964.38998849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.07526274
PAW double counting = 61531.50478319 -59907.42161960
entropy T*S EENTRO = -0.00731632
eigenvalues EBANDS = -2284.03773622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.37139499 eV
energy without entropy = -414.36407867 energy(sigma->0) = -414.36895622
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12444
total energy-change (2. order) :-0.5184011E+00 (-0.1640782E-01)
number of electron 674.0000011 magnetization 9.0658573
augmentation part 200.0271516 magnetization 7.2077634
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.209556 electrons x Angstroem
Tr[quadrupol] -14255.070933
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001285 eV
added-field ion interaction -7.914064 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48738E+00 rms(broyden)= 0.48738E+00
rms(prec ) = 0.49618E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2769
13.0353 2.1438 1.6862 1.6862 1.1631 1.1631 0.8880 0.7001 0.7001 0.5627
0.5627 0.1067 0.3744 0.3151 0.3151 0.3313 0.2571 0.2571 0.2078 0.1931
0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.73703494
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406946.11972417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.48466864
PAW double counting = 61505.28893742 -59881.29408772
entropy T*S EENTRO = 0.01280910
eigenvalues EBANDS = -2302.84168212
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.88979611 eV
energy without entropy = -414.90260521 energy(sigma->0) = -414.89406581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12222
total energy-change (2. order) :-0.4525005E+00 (-0.1183826E-01)
number of electron 674.0000011 magnetization 6.9184053
augmentation part 200.0352697 magnetization 5.5517800
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.162877 electrons x Angstroem
Tr[quadrupol] -14254.404814
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000776 eV
added-field ion interaction -4.693316 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33910E+00 rms(broyden)= 0.33910E+00
rms(prec ) = 0.34738E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3574
15.0954 2.0512 1.8684 1.8684 1.2343 1.2343 0.7233 0.7233 0.6812 0.6812
0.6944 0.5185 0.1067 0.3688 0.3159 0.3159 0.3048 0.2616 0.2493 0.2078
0.1931 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.95829071
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406917.32620422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.84064770
PAW double counting = 61516.37265888 -59892.75522079
entropy T*S EENTRO = 0.01056231
eigenvalues EBANDS = -2334.28527896
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.34229657 eV
energy without entropy = -415.35285888 energy(sigma->0) = -415.34581734
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11188
total energy-change (2. order) :-0.3638798E+00 (-0.5110791E-02)
number of electron 674.0000011 magnetization 5.8367820
augmentation part 200.0638400 magnetization 4.8038077
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.137350 electrons x Angstroem
Tr[quadrupol] -14253.573661
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000552 eV
added-field ion interaction -3.547941 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29091E+00 rms(broyden)= 0.29091E+00
rms(prec ) = 0.30808E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4323
17.2146 1.9426 1.9426 1.9606 1.3655 1.3655 0.8546 0.8546 0.6968 0.6968
0.6667 0.5764 0.1067 0.3823 0.3165 0.3165 0.3061 0.3061 0.2574 0.2481
0.2077 0.1930 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.10389068
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406885.80851877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.23286659
PAW double counting = 61571.14190440 -59948.20736413
entropy T*S EENTRO = 0.00707783
eigenvalues EBANDS = -2366.01828077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70617638 eV
energy without entropy = -415.71325421 energy(sigma->0) = -415.70853565
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10895
total energy-change (2. order) :-0.3359908E+00 (-0.4014107E-02)
number of electron 674.0000011 magnetization 4.9671341
augmentation part 200.1164026 magnetization 4.0631102
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.117605 electrons x Angstroem
Tr[quadrupol] -14252.900480
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000405 eV
added-field ion interaction -2.336135 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27881E+00 rms(broyden)= 0.27880E+00
rms(prec ) = 0.30545E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5108
19.5513 2.0242 2.0242 1.8084 1.6242 1.6242 0.9101 0.9101 0.6924 0.6924
0.6427 0.6427 0.4371 0.1067 0.3588 0.3160 0.3160 0.3156 0.2589 0.2514
0.2077 0.1930 0.1657 0.1843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.31584378
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406858.33155448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.68933093
PAW double counting = 61619.63990109 -59997.36926769
entropy T*S EENTRO = 0.00619695
eigenvalues EBANDS = -2393.83486551
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04216714 eV
energy without entropy = -416.04836409 energy(sigma->0) = -416.04423279
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10696
total energy-change (2. order) :-0.4492743E+00 (-0.3708768E-02)
number of electron 674.0000011 magnetization 4.5893596
augmentation part 200.1784474 magnetization 3.7793483
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.097861 electrons x Angstroem
Tr[quadrupol] -14252.127631
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000280 eV
added-field ion interaction -1.067994 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15828E+00 rms(broyden)= 0.15828E+00
rms(prec ) = 0.17683E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5579
21.0140 2.2741 2.2741 1.8449 1.8449 1.5329 0.9112 0.9112 0.6939 0.6939
0.6801 0.6801 0.5748 0.1067 0.3947 0.3160 0.3160 0.3293 0.3086 0.2603
0.2490 0.2078 0.1931 0.1659 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.58410943
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406827.15340135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.97771911
PAW double counting = 61671.46720960 -60049.92515296
entropy T*S EENTRO = 0.00529994
eigenvalues EBANDS = -2425.28947303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.49144147 eV
energy without entropy = -416.49674141 energy(sigma->0) = -416.49320811
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10367
total energy-change (2. order) :-0.3873692E+00 (-0.1848611E-02)
number of electron 674.0000011 magnetization 3.6986421
augmentation part 200.2025312 magnetization 2.9501417
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.050632 electrons x Angstroem
Tr[quadrupol] -14251.494103
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000075 eV
added-field ion interaction -2.365345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12367E+00 rms(broyden)= 0.12366E+00
rms(prec ) = 0.12846E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5603
21.8960 2.2757 2.2757 1.9890 1.9890 1.4326 0.9316 0.9316 0.7030 0.7030
0.7268 0.7268 0.5858 0.4455 0.1067 0.3627 0.3159 0.3159 0.3080 0.3012
0.2599 0.2493 0.2078 0.1930 0.1659 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.28696350
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406808.99478379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.47616105
PAW double counting = 61689.53438267 -60068.23592210
entropy T*S EENTRO = 0.00489263
eigenvalues EBANDS = -2441.79275239
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87881065 eV
energy without entropy = -416.88370328 energy(sigma->0) = -416.88044153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10418
total energy-change (2. order) :-0.1572157E+00 (-0.1201114E-02)
number of electron 674.0000011 magnetization 2.9586929
augmentation part 200.2210806 magnetization 2.4015077
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.014648 electrons x Angstroem
Tr[quadrupol] -14251.029419
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction -0.902859 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94721E-01 rms(broyden)= 0.94719E-01
rms(prec ) = 0.98679E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5497
22.4553 2.4740 2.4740 1.8602 1.8602 1.4258 0.9746 0.9746 0.7760 0.7760
0.7058 0.7058 0.5771 0.5370 0.1067 0.3907 0.3162 0.3162 0.3264 0.3087
0.2597 0.2597 0.2464 0.2078 0.1931 0.1660 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.74951766
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406791.63579644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.19965439
PAW double counting = 61703.62011999 -60082.57638558
entropy T*S EENTRO = 0.00280683
eigenvalues EBANDS = -2460.23819104
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03602639 eV
energy without entropy = -417.03883322 energy(sigma->0) = -417.03696200
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10498
total energy-change (2. order) :-0.1042355E+00 (-0.7560436E-03)
number of electron 674.0000011 magnetization 1.9059032
augmentation part 200.2329700 magnetization 1.5037798
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.002584 electrons x Angstroem
Tr[quadrupol] -14250.656491
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.174685 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91780E-01 rms(broyden)= 0.91778E-01
rms(prec ) = 0.96617E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5340
22.8584 2.6183 2.6183 1.7404 1.7404 1.4436 1.0767 1.0767 0.8168 0.8168
0.7009 0.7009 0.6148 0.5804 0.4266 0.1067 0.3158 0.3158 0.3433 0.3051
0.3051 0.2603 0.2485 0.2078 0.1931 0.1847 0.1659 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.47769845
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406779.40840344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.02575748
PAW double counting = 61707.42054067 -60086.48436482
entropy T*S EENTRO = 0.00075051
eigenvalues EBANDS = -2473.01448852
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14026187 eV
energy without entropy = -417.14101238 energy(sigma->0) = -417.14051204
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11039
total energy-change (2. order) :-0.7939059E-01 (-0.9800056E-03)
number of electron 674.0000011 magnetization 1.2645114
augmentation part 200.2392704 magnetization 1.0879465
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.004400 electrons x Angstroem
Tr[quadrupol] -14250.107806
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.297435 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88232E-01 rms(broyden)= 0.88230E-01
rms(prec ) = 0.10048E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5127
23.0502 2.6730 2.6730 1.5749 1.5749 1.5719 1.2107 1.2107 0.7925 0.7925
0.6997 0.6997 0.7072 0.5647 0.5647 0.1067 0.3880 0.3609 0.3159 0.3159
0.3105 0.2955 0.2600 0.2491 0.2078 0.1930 0.1715 0.1664 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.35494769
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406762.53783570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.87785473
PAW double counting = 61703.88776969 -60082.95184554
entropy T*S EENTRO = -0.00088993
eigenvalues EBANDS = -2489.69190119
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21965246 eV
energy without entropy = -417.21876253 energy(sigma->0) = -417.21935582
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11110
total energy-change (2. order) :-0.5718072E-01 (-0.9085107E-03)
number of electron 674.0000011 magnetization 0.6026899
augmentation part 200.2331280 magnetization 0.5556614
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.008760 electrons x Angstroem
Tr[quadrupol] -14249.723691
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.566028 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56393E-01 rms(broyden)= 0.56392E-01
rms(prec ) = 0.60250E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5263
23.5395 2.8028 2.8028 2.0787 1.4399 1.4399 1.4477 1.0863 1.0863 0.7920
0.7920 0.7014 0.7014 0.6157 0.5633 0.4683 0.1067 0.3684 0.3158 0.3158
0.3273 0.3068 0.2796 0.2598 0.2489 0.2078 0.1931 0.1698 0.1658 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.08635314
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406751.49507117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.82088126
PAW double counting = 61688.07304932 -60066.89509082
entropy T*S EENTRO = -0.00063388
eigenvalues EBANDS = -2500.70856883
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.27683318 eV
energy without entropy = -417.27619930 energy(sigma->0) = -417.27662189
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11421
total energy-change (2. order) :-0.1305134E+00 (-0.1021581E-02)
number of electron 674.0000011 magnetization -0.1973686
augmentation part 200.2284667 magnetization -0.1163495
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.006142 electrons x Angstroem
Tr[quadrupol] -14249.355414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.378583 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56161E-01 rms(broyden)= 0.56159E-01
rms(prec ) = 0.61741E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5319
24.0322 2.8894 2.8894 1.9622 1.8461 1.5724 1.5724 1.0876 1.0876 0.8123
0.8123 0.7022 0.7022 0.6401 0.5391 0.5391 0.1067 0.4084 0.3597 0.3159
0.3159 0.3130 0.3130 0.2592 0.2592 0.2497 0.2078 0.1931 0.1700 0.1657
0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.27379908
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406739.91277579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69014575
PAW double counting = 61677.75194815 -60056.39403254
entropy T*S EENTRO = -0.00069201
eigenvalues EBANDS = -2512.65798701
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.40734656 eV
energy without entropy = -417.40665455 energy(sigma->0) = -417.40711589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11698
total energy-change (2. order) :-0.9753989E-01 (-0.1242644E-02)
number of electron 674.0000011 magnetization -0.4682859
augmentation part 200.2295108 magnetization -0.2374979
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.012704 electrons x Angstroem
Tr[quadrupol] -14248.935567
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.745086 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66057E-01 rms(broyden)= 0.66056E-01
rms(prec ) = 0.71967E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5269
24.2208 3.9062 2.2082 2.2082 1.8355 1.5943 1.5943 1.1562 1.1562 0.8295
0.8295 0.7013 0.7013 0.6215 0.5860 0.5860 0.4476 0.1067 0.3611 0.3159
0.3159 0.3338 0.3150 0.2830 0.2603 0.2486 0.2078 0.2344 0.1931 0.1699
0.1657 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.90729247
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406727.01111544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56543899
PAW double counting = 61677.94426260 -60056.55018274
entropy T*S EENTRO = -0.00000168
eigenvalues EBANDS = -2525.20282844
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.50488645 eV
energy without entropy = -417.50488477 energy(sigma->0) = -417.50488589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11205
total energy-change (2. order) :-0.4435955E-01 (-0.5380539E-03)
number of electron 674.0000011 magnetization -0.4639528
augmentation part 200.2299711 magnetization -0.1925781
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.022913 electrons x Angstroem
Tr[quadrupol] -14248.705532
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction -1.275517 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57508E-01 rms(broyden)= 0.57507E-01
rms(prec ) = 0.60306E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5415
24.3069 5.0102 2.3601 2.3601 1.7054 1.4323 1.4323 1.3766 1.3766 0.8784
0.8784 0.6999 0.6999 0.6581 0.6581 0.5372 0.5372 0.1067 0.3846 0.3726
0.3159 0.3159 0.3093 0.3093 0.2612 0.2612 0.2491 0.2078 0.1931 0.1656
0.1656 0.1698 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.37685059
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406720.46930595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51131333
PAW double counting = 61679.27619887 -60057.86793472
entropy T*S EENTRO = 0.00023007
eigenvalues EBANDS = -2531.21884598
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.54924600 eV
energy without entropy = -417.54947607 energy(sigma->0) = -417.54932269
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11853
total energy-change (2. order) :-0.7354645E-01 (-0.8648930E-03)
number of electron 674.0000011 magnetization -0.3048032
augmentation part 200.2267428 magnetization -0.0665965
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.042434 electrons x Angstroem
Tr[quadrupol] -14248.480959
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000053 eV
added-field ion interaction -2.235608 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39648E-01 rms(broyden)= 0.39648E-01
rms(prec ) = 0.41024E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5335
24.3081 5.4580 2.5262 2.5262 1.5852 1.4689 1.4689 1.3622 1.3622 0.9015
0.9015 0.7001 0.7001 0.7043 0.7043 0.5440 0.4948 0.4948 0.1067 0.3802
0.3607 0.3159 0.3159 0.3059 0.3059 0.2593 0.2593 0.2490 0.2078 0.1931
0.1654 0.1654 0.1703 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.41672236
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406715.02602807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45006837
PAW double counting = 61679.92181337 -60058.45638095
entropy T*S EENTRO = 0.00013018
eigenvalues EBANDS = -2535.77136552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62279246 eV
energy without entropy = -417.62292264 energy(sigma->0) = -417.62283585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11337
total energy-change (2. order) :-0.3708494E-01 (-0.3721289E-03)
number of electron 674.0000011 magnetization -0.2352296
augmentation part 200.2224757 magnetization -0.0580145
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.056789 electrons x Angstroem
Tr[quadrupol] -14248.416774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000094 eV
added-field ion interaction -2.822428 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27735E-01 rms(broyden)= 0.27734E-01
rms(prec ) = 0.28483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5384
24.4187 6.1077 2.6011 2.6011 1.4464 1.4464 1.4888 1.4942 1.4942 0.8722
0.8722 0.8283 0.8283 0.7011 0.7011 0.6019 0.5497 0.5497 0.1067 0.3968
0.3705 0.3159 0.3159 0.3117 0.3117 0.2821 0.2601 0.2506 0.2506 0.2078
0.1931 0.1701 0.1671 0.1656 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.82986076
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406713.92815621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43649749
PAW double counting = 61677.54426646 -60056.00463270
entropy T*S EENTRO = 0.00011645
eigenvalues EBANDS = -2536.38007745
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.65987740 eV
energy without entropy = -417.65999385 energy(sigma->0) = -417.65991621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11495
total energy-change (2. order) :-0.5949627E-01 (-0.3772695E-03)
number of electron 674.0000011 magnetization -0.2288126
augmentation part 200.2220932 magnetization -0.0995190
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.070614 electrons x Angstroem
Tr[quadrupol] -14248.328238
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000146 eV
added-field ion interaction -3.298843 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21705E-01 rms(broyden)= 0.21705E-01
rms(prec ) = 0.22545E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5733
24.5254 7.5021 2.6828 2.6828 1.7081 1.7081 1.4889 1.4889 1.3363 0.9282
0.9282 0.7007 0.7007 0.7948 0.7948 0.6591 0.6591 0.5708 0.5708 0.1067
0.3901 0.3614 0.3159 0.3159 0.3102 0.3102 0.2706 0.2600 0.2493 0.2493
0.2078 0.1931 0.1701 0.1672 0.1655 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.35339428
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406711.73134178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38324061
PAW double counting = 61678.27480812 -60056.73397078
entropy T*S EENTRO = -0.00010266
eigenvalues EBANDS = -2538.10764925
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71937367 eV
energy without entropy = -417.71927100 energy(sigma->0) = -417.71933945
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11404
total energy-change (2. order) :-0.6609465E-01 (-0.2448996E-03)
number of electron 674.0000011 magnetization -0.1390858
augmentation part 200.2233850 magnetization -0.0352344
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.081044 electrons x Angstroem
Tr[quadrupol] -14248.242286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000192 eV
added-field ion interaction -3.544294 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16734E-01 rms(broyden)= 0.16733E-01
rms(prec ) = 0.18191E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6096
24.5192 9.1978 2.8281 2.8281 1.8804 1.5504 1.5504 1.5053 1.5053 1.0056
1.0056 0.8810 0.7005 0.7005 0.7997 0.7997 0.6314 0.5461 0.5461 0.1067
0.4031 0.3159 0.3159 0.3684 0.3529 0.3087 0.3087 0.2680 0.2600 0.2486
0.2476 0.2078 0.1931 0.1701 0.1671 0.1655 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.10789748
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406709.17410404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30956799
PAW double counting = 61682.30485007 -60060.82405804
entropy T*S EENTRO = -0.00013538
eigenvalues EBANDS = -2540.35173419
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78546832 eV
energy without entropy = -417.78533294 energy(sigma->0) = -417.78542319
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11657
total energy-change (2. order) :-0.1005118E+00 (-0.2360739E-03)
number of electron 674.0000011 magnetization -0.0646854
augmentation part 200.2244886 magnetization -0.0050182
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.091775 electrons x Angstroem
Tr[quadrupol] -14248.195213
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000246 eV
added-field ion interaction -3.739775 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10149E-01 rms(broyden)= 0.10149E-01
rms(prec ) = 0.10550E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6350
24.3866 10.5850 2.9511 2.9511 2.1839 1.5681 1.5681 1.5419 1.5419 1.0419
1.0419 0.9300 0.8017 0.8017 0.7005 0.7005 0.6379 0.5740 0.5740 0.5241
0.1067 0.3913 0.3667 0.3159 0.3159 0.3207 0.3075 0.3075 0.2662 0.2598
0.2492 0.2463 0.2078 0.1931 0.1701 0.1671 0.1655 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.91236178
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406707.89817042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21223638
PAW double counting = 61684.69798927 -60063.25127908
entropy T*S EENTRO = -0.00022469
eigenvalues EBANDS = -2541.40114119
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.88598015 eV
energy without entropy = -417.88575546 energy(sigma->0) = -417.88590526
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10838
total energy-change (2. order) :-0.2522203E-01 (-0.4931465E-04)
number of electron 674.0000011 magnetization -0.0429838
augmentation part 200.2253970 magnetization -0.0110517
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.098506 electrons x Angstroem
Tr[quadrupol] -14248.204527
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000284 eV
added-field ion interaction -3.720153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68338E-02 rms(broyden)= 0.68333E-02
rms(prec ) = 0.74408E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6346
24.3358 11.3602 3.0198 3.0198 2.3322 1.5622 1.5622 1.5892 1.5892 1.0554
1.0554 0.9483 0.8234 0.8234 0.7006 0.7006 0.6545 0.5857 0.5636 0.5636
0.1067 0.4205 0.3773 0.3624 0.3159 0.3159 0.3117 0.3117 0.2934 0.2659
0.2599 0.2489 0.2464 0.2078 0.1931 0.1701 0.1671 0.1655 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.93194582
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406708.03263483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18995560
PAW double counting = 61685.52136951 -60064.09295278
entropy T*S EENTRO = -0.00026159
eigenvalues EBANDS = -2541.27087172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91120218 eV
energy without entropy = -417.91094060 energy(sigma->0) = -417.91111499
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10045
total energy-change (2. order) :-0.4622832E-02 (-0.1868239E-04)
number of electron 674.0000011 magnetization -0.0251126
augmentation part 200.2265683 magnetization -0.0041141
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.103645 electrons x Angstroem
Tr[quadrupol] -14248.218107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000314 eV
added-field ion interaction -3.605008 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44030E-02 rms(broyden)= 0.44025E-02
rms(prec ) = 0.49333E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6218
24.2845 11.6998 2.9745 2.9745 2.3745 1.7027 1.7027 1.5485 1.5485 1.0408
1.0408 1.0634 0.8303 0.8303 0.7006 0.7006 0.7228 0.6054 0.6054 0.5559
0.5559 0.1067 0.3897 0.3696 0.3159 0.3159 0.3352 0.3080 0.3080 0.2078
0.2745 0.2624 0.2596 0.2492 0.2460 0.1931 0.1701 0.1671 0.1655 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.04706139
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406708.16781882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18414915
PAW double counting = 61686.25262808 -60064.84608467
entropy T*S EENTRO = -0.00031817
eigenvalues EBANDS = -2541.22768977
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91582502 eV
energy without entropy = -417.91550685 energy(sigma->0) = -417.91571896
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8461
total energy-change (2. order) :-0.5940495E-03 (-0.6036183E-05)
number of electron 674.0000011 magnetization -0.0063006
augmentation part 200.2263700 magnetization 0.0083769
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.106560 electrons x Angstroem
Tr[quadrupol] -14248.243293
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000332 eV
added-field ion interaction -3.388467 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31098E-02 rms(broyden)= 0.31096E-02
rms(prec ) = 0.37330E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6057
24.2596 11.8879 2.9254 2.9254 2.2301 1.9741 1.5458 1.5458 1.6349 1.3325
1.0592 1.0592 0.8382 0.8382 0.7006 0.7006 0.8047 0.6469 0.6469 0.5591
0.5591 0.1067 0.3944 0.3944 0.3590 0.3159 0.3159 0.3185 0.3077 0.3077
0.2078 0.1931 0.2669 0.2599 0.2508 0.2485 0.2441 0.1701 0.1671 0.1650
0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.26358359
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406708.62911516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18607077
PAW double counting = 61685.89385724 -60064.48605429
entropy T*S EENTRO = -0.00030588
eigenvalues EBANDS = -2540.98670312
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91641907 eV
energy without entropy = -417.91611318 energy(sigma->0) = -417.91631711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7716
total energy-change (2. order) :-0.4072799E-03 (-0.2862446E-05)
number of electron 674.0000011 magnetization 0.0003156
augmentation part 200.2258467 magnetization 0.0086363
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.109332 electrons x Angstroem
Tr[quadrupol] -14248.288589
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000350 eV
added-field ion interaction -2.824203 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21786E-02 rms(broyden)= 0.21784E-02
rms(prec ) = 0.27183E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5951
24.2603 11.9714 3.0429 3.0429 2.1090 2.1090 1.5355 1.5355 1.5515 1.4585
1.0070 1.0070 0.8819 0.8819 0.7006 0.7006 0.8329 0.8329 0.7336 0.5541
0.5541 0.5538 0.1067 0.4012 0.3774 0.3586 0.3159 0.3159 0.3118 0.3118
0.3011 0.2078 0.2666 0.2600 0.2485 0.2485 0.2429 0.1931 0.1701 0.1671
0.1650 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.82783032
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406709.22593258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18867081
PAW double counting = 61685.33766523 -60063.92648537
entropy T*S EENTRO = -0.00031928
eigenvalues EBANDS = -2540.96050326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91682635 eV
energy without entropy = -417.91650707 energy(sigma->0) = -417.91671992
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7315
total energy-change (2. order) :-0.6521162E-03 (-0.1882687E-05)
number of electron 674.0000011 magnetization 0.0099945
augmentation part 200.2261188 magnetization 0.0149566
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.110997 electrons x Angstroem
Tr[quadrupol] -14248.311049
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000360 eV
added-field ion interaction -2.536046 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19691E-02 rms(broyden)= 0.19690E-02
rms(prec ) = 0.24199E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5857
24.2455 12.0191 3.0706 3.0706 2.3136 2.3136 1.5357 1.5357 1.5044 1.5044
1.2220 1.0266 1.0266 0.8586 0.8206 0.8206 0.7006 0.7006 0.6662 0.6091
0.5582 0.5582 0.1067 0.4160 0.3883 0.3665 0.3159 0.3159 0.3393 0.3093
0.3093 0.3008 0.2078 0.1931 0.2665 0.2599 0.2492 0.2475 0.2423 0.1701
0.1671 0.1650 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.11597667
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406709.56631899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18820864
PAW double counting = 61685.32458179 -60063.91922204
entropy T*S EENTRO = -0.00032856
eigenvalues EBANDS = -2540.90262376
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91747846 eV
energy without entropy = -417.91714990 energy(sigma->0) = -417.91736894
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7099
total energy-change (2. order) :-0.4178629E-03 (-0.1448257E-05)
number of electron 674.0000011 magnetization 0.0127021
augmentation part 200.2261572 magnetization 0.0137798
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.115489 electrons x Angstroem
Tr[quadrupol] -14248.105495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000390 eV
added-field ion interaction -6.773561 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32150E-02 rms(broyden)= 0.32149E-02
rms(prec ) = 0.45377E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5821
24.2399 12.0580 3.0589 3.0589 2.5924 2.5924 1.5421 1.5421 1.5827 1.5827
1.2587 1.0646 1.0646 0.8392 0.8392 0.7006 0.7006 0.8041 0.6816 0.6816
0.5599 0.5599 0.5550 0.1067 0.3927 0.3927 0.3159 0.3159 0.3549 0.3298
0.3101 0.3101 0.2905 0.2078 0.1931 0.2663 0.2599 0.2490 0.2476 0.2415
0.1701 0.1671 0.1650 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.87843210
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406710.04179670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18889115
PAW double counting = 61685.10290637 -60063.70003328
entropy T*S EENTRO = -0.00033535
eigenvalues EBANDS = -2536.18820842
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91789633 eV
energy without entropy = -417.91756098 energy(sigma->0) = -417.91778454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6646
total energy-change (2. order) :-0.2126916E-03 (-0.6407562E-06)
number of electron 674.0000011 magnetization 0.0103233
augmentation part 200.2259522 magnetization 0.0101620
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.118911 electrons x Angstroem
Tr[quadrupol] -14248.002865
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000414 eV
added-field ion interaction -9.102972 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25215E-02 rms(broyden)= 0.25214E-02
rms(prec ) = 0.37219E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6178
24.1588 12.0701 3.8041 2.4454 2.1582 2.1582 1.5379 1.5379 1.4221 1.4221
1.0307 0.8572 0.8572 0.7094 0.7094 0.6097 0.6097 0.5466 0.5466 0.0960
0.4399 0.4033 0.3658 0.3658 0.1701 0.1670 0.1656 0.1650 0.1930 0.2079
0.3214 0.3117 0.3049 0.2891 0.2891 0.2663 0.2595 0.2440 0.2472 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.54899746
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406710.39375295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19036180
PAW double counting = 61684.65554706 -60063.24812802
entropy T*S EENTRO = -0.00032483
eigenvalues EBANDS = -2533.51305734
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91810902 eV
energy without entropy = -417.91778419 energy(sigma->0) = -417.91800074
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6444
total energy-change (2. order) :-0.2443859E-03 (-0.5419844E-06)
number of electron 674.0000011 magnetization 0.0081886
augmentation part 200.2261298 magnetization 0.0080859
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.119578 electrons x Angstroem
Tr[quadrupol] -14247.970393
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000418 eV
added-field ion interaction -9.867640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14425E-02 rms(broyden)= 0.14423E-02
rms(prec ) = 0.18983E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5988
24.1531 12.0611 3.8906 2.5240 2.2262 2.2262 1.5316 1.5316 1.4445 1.4445
1.0333 0.8890 0.8890 0.7079 0.7079 0.6029 0.6029 0.6011 0.5266 0.5266
0.0689 0.4045 0.4045 0.3577 0.3577 0.1649 0.1656 0.1671 0.1701 0.1930
0.2079 0.3203 0.2976 0.2976 0.3054 0.2819 0.2660 0.2595 0.2423 0.2486
0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.78432478
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406710.50999809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18972862
PAW double counting = 61684.85555560 -60063.45217387
entropy T*S EENTRO = -0.00032971
eigenvalues EBANDS = -2532.62770853
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91835340 eV
energy without entropy = -417.91802369 energy(sigma->0) = -417.91824350
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5985
total energy-change (2. order) :-0.2459188E-03 (-0.3383626E-06)
number of electron 674.0000011 magnetization 0.0074855
augmentation part 200.2260594 magnetization 0.0076906
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.119849 electrons x Angstroem
Tr[quadrupol] -14247.957663
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000420 eV
added-field ion interaction -10.247553 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85515E-03 rms(broyden)= 0.85476E-03
rms(prec ) = 0.10203E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5785
24.1613 12.0469 3.9527 2.5743 2.2435 2.2435 1.5214 1.5214 1.4642 1.4642
0.9192 0.9192 0.9541 0.7055 0.7055 0.6849 0.6849 0.6234 0.5530 0.5530
0.0705 0.4483 0.4086 0.3708 0.3708 0.3353 0.1649 0.1656 0.1670 0.1701
0.1929 0.2080 0.3191 0.3080 0.3015 0.2849 0.2661 0.2594 0.2444 0.2444
0.2511 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.40440980
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406710.74455454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19019703
PAW double counting = 61684.71675629 -60063.31249529
entropy T*S EENTRO = -0.00032658
eigenvalues EBANDS = -2532.01483382
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91859932 eV
energy without entropy = -417.91827274 energy(sigma->0) = -417.91849046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5306
total energy-change (2. order) :-0.2229992E-03 (-0.2148037E-06)
number of electron 674.0000011 magnetization 0.0047643
augmentation part 200.2259007 magnetization 0.0051357
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.120022 electrons x Angstroem
Tr[quadrupol] -14247.960432
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000421 eV
added-field ion interaction -10.262371 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89408E-03 rms(broyden)= 0.89384E-03
rms(prec ) = 0.12533E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5734
24.1743 12.0201 4.0859 2.5995 2.2372 2.2372 1.5289 1.5289 1.5196 1.5196
1.0757 1.0757 0.8834 0.8834 0.7638 0.7638 0.6769 0.6344 0.5733 0.5733
0.5452 0.0689 0.4329 0.4008 0.3688 0.3688 0.1649 0.1656 0.1671 0.1701
0.1930 0.2080 0.3239 0.3179 0.3052 0.2912 0.2912 0.2663 0.2594 0.2561
0.2426 0.2469 0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.38959114
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406710.95776564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19080923
PAW double counting = 61684.57826193 -60063.17284304
entropy T*S EENTRO = -0.00032593
eigenvalues EBANDS = -2531.78879780
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91882232 eV
energy without entropy = -417.91849639 energy(sigma->0) = -417.91871368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4189
total energy-change (2. order) :-0.2261609E-03 (-0.1084229E-06)
number of electron 674.0000011 magnetization 0.0006070
augmentation part 200.2258336 magnetization 0.0015562
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.120132 electrons x Angstroem
Tr[quadrupol] -14247.976874
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000422 eV
added-field ion interaction -9.913334 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47256E-03 rms(broyden)= 0.47212E-03
rms(prec ) = 0.53334E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5694
24.1865 11.9993 4.2923 2.9535 2.1290 2.1018 2.1018 1.5152 1.5152 1.2473
1.2473 1.1003 1.1003 0.7909 0.7909 0.7257 0.7257 0.6209 0.6209 0.5615
0.5615 0.0621 0.4827 0.3987 0.3888 0.3607 0.3607 0.1649 0.1656 0.1670
0.1701 0.1930 0.2079 0.3212 0.3149 0.3046 0.2909 0.2909 0.2665 0.2422
0.2594 0.2563 0.2472 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.73862679
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406711.06622405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19101276
PAW double counting = 61684.48654141 -60063.08095368
entropy T*S EENTRO = -0.00033016
eigenvalues EBANDS = -2532.02996935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91904848 eV
energy without entropy = -417.91871832 energy(sigma->0) = -417.91893843
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4854
total energy-change (2. order) :-0.3583292E-03 (-0.1499402E-06)
number of electron 674.0000011 magnetization -0.0003098
augmentation part 200.2257987 magnetization 0.0013007
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.120159 electrons x Angstroem
Tr[quadrupol] -14247.992820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000422 eV
added-field ion interaction -9.557051 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42329E-03 rms(broyden)= 0.42282E-03
rms(prec ) = 0.44595E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5462
20.8241 11.7252 4.4688 2.8244 2.3076 1.9401 1.6536 1.6536 1.5385 1.2578
0.9136 0.9136 0.7489 0.6949 0.6325 0.6325 0.5527 0.5527 0.0498 0.5039
0.4577 0.3917 0.3719 0.1930 0.1649 0.1655 0.1669 0.1700 0.3444 0.3339
0.3038 0.3038 0.3037 0.2857 0.2354 0.2665 0.2549 0.2536 0.2449 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.09490959
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406711.17603344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19099125
PAW double counting = 61684.44279553 -60063.03780540
entropy T*S EENTRO = -0.00032446
eigenvalues EBANDS = -2532.27618768
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91940681 eV
energy without entropy = -417.91908235 energy(sigma->0) = -417.91929866
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3920
total energy-change (2. order) :-0.3245255E-03 (-0.1027490E-06)
number of electron 674.0000011 magnetization -0.0004847
augmentation part 200.2258126 magnetization 0.0009080
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.119934 electrons x Angstroem
Tr[quadrupol] -14248.026909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000421 eV
added-field ion interaction -8.823491 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56349E-03 rms(broyden)= 0.56313E-03
rms(prec ) = 0.74374E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5433
20.8120 11.7738 4.5119 3.1430 2.2805 2.1867 1.6919 1.6919 1.4181 1.4181
0.9507 0.9507 0.8403 0.7627 0.6282 0.6282 0.5891 0.5441 0.5441 0.0532
0.4595 0.4173 0.3916 0.3716 0.1930 0.1649 0.1655 0.1669 0.1700 0.3400
0.3284 0.3035 0.3035 0.3041 0.2339 0.2799 0.2665 0.2541 0.2447 0.2471
0.2512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.82847159
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406711.26851307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19087921
PAW double counting = 61684.50475267 -60063.10092343
entropy T*S EENTRO = -0.00032735
eigenvalues EBANDS = -2532.91631875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91973134 eV
energy without entropy = -417.91940399 energy(sigma->0) = -417.91962222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3785
total energy-change (2. order) :-0.2445140E-03 (-0.7854595E-07)
number of electron 674.0000011 magnetization 0.0005039
augmentation part 200.2257923 magnetization 0.0016369
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.119836 electrons x Angstroem
Tr[quadrupol] -14248.060430
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000420 eV
added-field ion interaction -8.101168 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38492E-03 rms(broyden)= 0.38442E-03
rms(prec ) = 0.48403E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5428
20.8241 11.7967 4.8708 3.3668 2.2764 2.2764 1.7115 1.7115 1.4596 1.4596
1.0527 0.9135 0.9135 0.7641 0.6536 0.6536 0.0525 0.5926 0.5563 0.5426
0.5384 0.4517 0.4002 0.3909 0.3716 0.1649 0.1655 0.1669 0.1700 0.1930
0.3345 0.3202 0.3022 0.3022 0.3046 0.2339 0.2747 0.2665 0.2447 0.2541
0.2473 0.2518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.55079542
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406711.33903570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19087905
PAW double counting = 61684.53027022 -60063.12693001
entropy T*S EENTRO = -0.00032706
eigenvalues EBANDS = -2533.56787557
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91997585 eV
energy without entropy = -417.91964879 energy(sigma->0) = -417.91986683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4070
total energy-change (2. order) :-0.1909520E-03 (-0.9233450E-07)
number of electron 674.0000011 magnetization 0.0014711
augmentation part 200.2257490 magnetization 0.0020855
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.119769 electrons x Angstroem
Tr[quadrupol] -14248.094452
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000420 eV
added-field ion interaction -7.381950 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29931E-03 rms(broyden)= 0.29867E-03
rms(prec ) = 0.37195E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5526
20.8287 11.7920 5.5685 3.3742 2.3364 2.3364 1.6736 1.6736 1.6473 1.6473
1.2160 0.9103 0.9103 0.8510 0.7613 0.0524 0.6328 0.6328 0.5891 0.5354
0.5354 0.4986 0.4439 0.3930 0.1649 0.1656 0.1669 0.1700 0.1932 0.3728
0.3568 0.3351 0.3191 0.3032 0.3032 0.3036 0.2324 0.2742 0.2664 0.2542
0.2439 0.2473 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.27001343
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406711.41419277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19097118
PAW double counting = 61684.54949749 -60063.14641938
entropy T*S EENTRO = -0.00032848
eigenvalues EBANDS = -2534.21195606
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92016680 eV
energy without entropy = -417.91983832 energy(sigma->0) = -417.92005731
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3416
total energy-change (2. order) :-0.1296985E-03 (-0.4617312E-07)
number of electron 674.0000011 magnetization -0.0003227
augmentation part 200.2257164 magnetization -0.0001772
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.119657 electrons x Angstroem
Tr[quadrupol] -14248.128573
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000419 eV
added-field ion interaction -6.661022 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20673E-03 rms(broyden)= 0.20580E-03
rms(prec ) = 0.24861E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5671
20.8933 11.7548 6.4486 3.6851 2.4153 2.3229 1.8899 1.7013 1.7013 1.3956
1.3956 0.9557 0.9557 0.8263 0.7721 0.6652 0.6652 0.0536 0.5955 0.5955
0.5422 0.5422 0.4417 0.4417 0.3931 0.1649 0.1656 0.1669 0.1700 0.1930
0.3718 0.3414 0.3414 0.3160 0.3051 0.2979 0.2979 0.2325 0.2742 0.2665
0.2543 0.2443 0.2473 0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.99094258
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406711.46134610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19104580
PAW double counting = 61684.55606767 -60063.15308739
entropy T*S EENTRO = -0.00032950
eigenvalues EBANDS = -2534.88583736
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92029650 eV
energy without entropy = -417.91996700 energy(sigma->0) = -417.92018667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3510
total energy-change (2. order) :-0.9803817E-04 (-0.5972288E-07)
number of electron 674.0000011 magnetization -0.0018424
augmentation part 200.2257171 magnetization -0.0013489
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.119463 electrons x Angstroem
Tr[quadrupol] -14248.162744
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000418 eV
added-field ion interaction -5.937371 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21204E-03 rms(broyden)= 0.21113E-03
rms(prec ) = 0.26890E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2981
12.0411 6.8768 6.8768 3.3760 2.3254 2.3254 1.7976 1.4470 1.4470 1.0299
0.8823 0.8823 0.8344 0.8060 0.8060 0.6464 0.5770 0.5770 0.0496 0.5021
0.5021 0.4384 0.4057 0.3798 0.1700 0.1669 0.1652 0.1652 0.3411 0.3305
0.3251 0.3053 0.3053 0.2985 0.2400 0.2440 0.2477 0.2500 0.2659 0.2718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.71459480
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406711.45621995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19091930
PAW double counting = 61684.53383498 -60063.13070254
entropy T*S EENTRO = -0.00032983
eigenvalues EBANDS = -2535.61473909
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92039454 eV
energy without entropy = -417.92006471 energy(sigma->0) = -417.92028460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3148
total energy-change (2. order) :-0.5653434E-04 (-0.3604915E-07)
number of electron 674.0000011 magnetization -0.0014765
augmentation part 200.2257305 magnetization -0.0006952
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.119395 electrons x Angstroem
Tr[quadrupol] -14248.179283
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000417 eV
added-field ion interaction -5.577744 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13859E-03 rms(broyden)= 0.13720E-03
rms(prec ) = 0.15286E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3136
12.0533 7.2424 7.2424 3.6199 2.4384 2.3038 1.8035 1.3991 1.3991 1.0180
1.0180 0.9942 0.9942 0.8073 0.8073 0.7037 0.0571 0.6269 0.5638 0.5638
0.4904 0.4904 0.4179 0.3798 0.1700 0.1669 0.1655 0.1649 0.3656 0.3406
0.3287 0.3154 0.3044 0.2983 0.2838 0.2715 0.2658 0.2396 0.2439 0.2479
0.2500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.07422184
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406711.44028125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19077944
PAW double counting = 61684.51130119 -60063.10798970
entropy T*S EENTRO = -0.00032925
eigenvalues EBANDS = -2535.99040114
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92045107 eV
energy without entropy = -417.92012182 energy(sigma->0) = -417.92034132
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3109
total energy-change (2. order) :-0.3257393E-04 (-0.3324691E-07)
number of electron 674.0000011 magnetization -0.0010849
augmentation part 200.2257225 magnetization -0.0004977
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.119372 electrons x Angstroem
Tr[quadrupol] -14248.214197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000417 eV
added-field ion interaction -4.864349 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11302E-03 rms(broyden)= 0.11130E-03
rms(prec ) = 0.14279E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3324
12.1735 7.7844 7.7844 3.5970 2.5398 2.2646 1.8062 1.6559 1.3265 1.3265
1.0638 0.9347 0.9347 0.8566 0.7859 0.6840 0.6653 0.0611 0.5641 0.5641
0.5150 0.5150 0.4184 0.3997 0.3766 0.1700 0.1669 0.1650 0.1653 0.3513
0.3410 0.3231 0.3045 0.3045 0.2983 0.2384 0.2408 0.2488 0.2488 0.2572
0.2658 0.2719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.78761765
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406711.43283076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19073727
PAW double counting = 61684.51182469 -60063.10837532
entropy T*S EENTRO = -0.00033019
eigenvalues EBANDS = -2536.71137478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92048365 eV
energy without entropy = -417.92015346 energy(sigma->0) = -417.92037358
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2741
total energy-change (2. order) :-0.1196541E-04 (-0.1883726E-07)
number of electron 674.0000011 magnetization -0.0005653
augmentation part 200.2257260 magnetization -0.0001757
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.119364 electrons x Angstroem
Tr[quadrupol] -14248.249979
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000417 eV
added-field ion interaction -4.151768 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65795E-04 rms(broyden)= 0.62816E-04
rms(prec ) = 0.67326E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3272
12.2349 8.7735 7.0662 3.6186 2.6199 2.2596 2.0470 1.6253 1.4047 1.1562
1.1562 0.9317 0.9317 0.8421 0.7705 0.7705 0.6422 0.6422 0.5608 0.5608
0.0629 0.5272 0.4168 0.4168 0.3785 0.3785 0.1700 0.1669 0.1654 0.1649
0.2116 0.3406 0.3304 0.3170 0.2971 0.2908 0.2908 0.2723 0.2658 0.2410
0.2497 0.2497 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.50019873
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406711.43434880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19072919
PAW double counting = 61684.50693794 -60063.10341103
entropy T*S EENTRO = -0.00032957
eigenvalues EBANDS = -2537.42251987
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92049561 eV
energy without entropy = -417.92016604 energy(sigma->0) = -417.92038575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2562
total energy-change (2. order) :-0.7007729E-05 (-0.1388735E-07)
number of electron 674.0000011 magnetization -0.0005653
augmentation part 200.2257260 magnetization -0.0001757
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.119376 electrons x Angstroem
Tr[quadrupol] -14248.285769
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000417 eV
added-field ion interaction -3.439840 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.21212609
Ewald energy TEWEN = 356802.89161448
-Hartree energ DENC = -406711.43121551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19072484
PAW double counting = 61684.51181244 -60063.10823632
entropy T*S EENTRO = -0.00032960
eigenvalues EBANDS = -2538.13763235
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92050262 eV
energy without entropy = -417.92017302 energy(sigma->0) = -417.92039275
--------------------------------------------------------------------------------------------------------
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 -73.8422 2 -73.8437 3 -73.8464 4 -73.8497 5 -73.8303
6 -73.8218 7 -73.8311 8 -73.8328 9 -73.8562 10 -73.8380
11 -73.8547 12 -73.8266 13 -73.8471 14 -73.8522 15 -73.8554
16 -73.8415 17 -74.3683 18 -74.3712 19 -74.3533 20 -74.3423
21 -74.3708 22 -74.3648 23 -74.3508 24 -74.3683 25 -74.3378
26 -74.3610 27 -74.3584 28 -74.3644 29 -74.3750 30 -74.3730
31 -74.3677 32 -74.3354 33 -74.3609 34 -74.3522 35 -74.3648
36 -74.3676 37 -74.3639 38 -74.3573 39 -74.3586 40 -74.3666
41 -74.3410 42 -74.3510 43 -74.3498 44 -74.3376 45 -74.3337
46 -74.3566 47 -74.3848 48 -74.3559 49 -73.8416 50 -73.8595
51 -73.8550 52 -73.8734 53 -74.2311 54 -73.8248 55 -73.8474
56 -73.8666 57 -73.8714 58 -73.8498 59 -73.8570 60 -73.8464
61 -73.8712 62 -73.8395 63 -73.8243 64 -73.8692 65 -40.0723
66 -39.8530 67 -39.4984 68 -40.7594 69 -76.8933 70 -77.1790
71 -76.9724 72 -76.0086 73 -95.1087
E-fermi : -0.1942 XC(G=0): -5.1095 alpha+bet : -5.3889
Fermi energy: -0.1941990615
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6248 1.00000
2 -21.5738 1.00000
3 -21.0894 1.00000
4 -20.6727 1.00000
5 -12.6346 1.00000
6 -9.7925 1.00000
7 -9.7615 1.00000
8 -9.4688 1.00000
9 -8.4455 1.00000
10 -7.9730 1.00000
11 -7.9509 1.00000
12 -7.9503 1.00000
13 -7.9467 1.00000
14 -7.9440 1.00000
15 -7.9412 1.00000
16 -7.7503 1.00000
17 -7.3151 1.00000
18 -7.2663 1.00000
19 -7.1907 1.00000
20 -7.0287 1.00000
21 -7.0179 1.00000
22 -7.0142 1.00000
23 -6.9546 1.00000
24 -6.8769 1.00000
25 -6.8749 1.00000
26 -6.8731 1.00000
27 -6.8640 1.00000
28 -6.8617 1.00000
29 -6.8589 1.00000
30 -6.8550 1.00000
31 -6.8499 1.00000
32 -6.6173 1.00000
33 -6.4130 1.00000
34 -6.4096 1.00000
35 -6.3937 1.00000
36 -6.1239 1.00000
37 -6.1216 1.00000
38 -6.1149 1.00000
39 -6.1111 1.00000
40 -6.1093 1.00000
41 -6.1084 1.00000
42 -6.1062 1.00000
43 -6.1053 1.00000
44 -6.1018 1.00000
45 -6.0997 1.00000
46 -6.0970 1.00000
47 -6.0953 1.00000
48 -6.0921 1.00000
49 -6.0893 1.00000
50 -6.0831 1.00000
51 -6.0171 1.00000
52 -6.0135 1.00000
53 -6.0086 1.00000
54 -5.9500 1.00000
55 -5.9463 1.00000
56 -5.9386 1.00000
57 -5.9383 1.00000
58 -5.9347 1.00000
59 -5.9267 1.00000
60 -5.7703 1.00000
61 -5.7643 1.00000
62 -5.7603 1.00000
63 -5.7525 1.00000
64 -5.7436 1.00000
65 -5.7314 1.00000
66 -5.6300 1.00000
67 -5.6283 1.00000
68 -5.6240 1.00000
69 -5.6215 1.00000
70 -5.6164 1.00000
71 -5.6141 1.00000
72 -5.5233 1.00000
73 -5.2937 1.00000
74 -5.2772 1.00000
75 -5.2754 1.00000
76 -5.2743 1.00000
77 -5.2710 1.00000
78 -5.2638 1.00000
79 -5.2231 1.00000
80 -5.1881 1.00000
81 -5.1792 1.00000
82 -5.1507 1.00000
83 -5.1208 1.00000
84 -5.1184 1.00000
85 -5.1141 1.00000
86 -5.1094 1.00000
87 -5.1056 1.00000
88 -5.0878 1.00000
89 -5.0776 1.00000
90 -5.0739 1.00000
91 -5.0720 1.00000
92 -5.0703 1.00000
93 -5.0649 1.00000
94 -5.0601 1.00000
95 -4.7646 1.00000
96 -4.6790 1.00000
97 -4.6680 1.00000
98 -4.6669 1.00000
99 -4.6574 1.00000
100 -4.6519 1.00000
101 -4.6315 1.00000
102 -4.6139 1.00000
103 -4.6134 1.00000
104 -4.6109 1.00000
105 -4.6071 1.00000
106 -4.6035 1.00000
107 -4.6016 1.00000
108 -4.5999 1.00000
109 -4.5957 1.00000
110 -4.5952 1.00000
111 -4.5906 1.00000
112 -4.5821 1.00000
113 -4.5278 1.00000
114 -4.4714 1.00000
115 -4.4690 1.00000
116 -4.4679 1.00000
117 -4.4651 1.00000
118 -4.4607 1.00000
119 -4.3731 1.00000
120 -4.1961 1.00000
121 -4.1929 1.00000
122 -4.1884 1.00000
123 -4.1806 1.00000
124 -4.1776 1.00000
125 -4.1737 1.00000
126 -4.1712 1.00000
127 -4.1683 1.00000
128 -4.1559 1.00000
129 -4.1059 1.00000
130 -4.0995 1.00000
131 -4.0843 1.00000
132 -4.0530 1.00000
133 -4.0331 1.00000
134 -4.0240 1.00000
135 -4.0212 1.00000
136 -4.0156 1.00000
137 -4.0148 1.00000
138 -4.0014 1.00000
139 -3.9167 1.00000
140 -3.8903 1.00000
141 -3.8836 1.00000
142 -3.8820 1.00000
143 -3.8770 1.00000
144 -3.8711 1.00000
145 -3.8539 1.00000
146 -3.8524 1.00000
147 -3.8490 1.00000
148 -3.8450 1.00000
149 -3.7450 1.00000
150 -3.7397 1.00000
151 -3.7380 1.00000
152 -3.6535 1.00000
153 -3.6512 1.00000
154 -3.6475 1.00000
155 -3.6453 1.00000
156 -3.6363 1.00000
157 -3.6164 1.00000
158 -3.5480 1.00000
159 -3.5370 1.00000
160 -3.5342 1.00000
161 -3.4097 1.00000
162 -3.4008 1.00000
163 -3.3951 1.00000
164 -3.3917 1.00000
165 -3.3860 1.00000
166 -3.3832 1.00000
167 -3.3147 1.00000
168 -3.2965 1.00000
169 -3.2957 1.00000
170 -3.2933 1.00000
171 -3.2819 1.00000
172 -3.2789 1.00000
173 -3.2721 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) -37.82421
E6 (eV) : -20.0098
E8 (eV) : -17.8144
% 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 392247.97033392055.54989************ -249.46856 -167.79380 129.76458
Hartree402558.61055402375.09766************ -206.89461 -139.69447 94.21491
E(xc) -2991.57175 -2991.45173 -3009.78654 -0.15125 -0.18698 0.10891
Local ************************813567.17320 454.02853 310.77391 -218.34703
n-local 304.98858 301.24209 244.06135 0.48252 1.70811 2.21483
augment 3337.86680 3338.84710 3448.56875 -0.20864 -1.06753 -0.77574
Kinetic 9878.26642 9863.93998 10143.47259 2.39744 -2.45918 -6.26644
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.79639 -39.74272 -26.91390 0.02732 0.01912 -0.01121
-------------------------------------------------------------------------------------
Total -67.08148 -67.09701 -3.04626 0.21275 1.29918 0.90281
in kB -34.75203 -34.76008 -1.57814 0.11022 0.67305 0.46771
external pressure = -23.70 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)
-----------------------------------------------------------------------------------
10.96066 6.34652 0.04934 -0.000365 0.002190 -0.019779
9.57626 8.74911 0.04812 -0.000232 0.002252 -0.018605
8.19079 6.34786 0.06013 -0.000982 0.006033 -0.001230
6.80413 8.74783 0.06075 0.002735 0.001353 -0.001583
12.34561 3.94604 0.04765 -0.002143 0.002814 -0.029749
10.96187 1.54776 0.04946 0.000922 -0.000893 -0.018844
9.57712 3.94694 0.05225 0.001303 0.003092 -0.014356
2.64574 1.54747 0.04298 0.000550 -0.000578 -0.027914
15.12040 8.74830 0.06157 0.000699 0.002463 -0.002202
13.73226 6.34844 0.05403 0.002381 0.004170 -0.017822
12.34622 8.74822 0.05427 0.000737 0.002446 -0.016843
5.41928 6.34767 0.05861 0.003100 0.007450 0.004803
8.19090 1.54716 0.05143 0.002392 0.000541 -0.017019
6.80581 3.94729 0.06050 0.004248 0.003087 -0.013143
5.41807 1.54597 0.05435 0.001123 0.000929 -0.020364
4.03250 3.94571 0.05353 0.000315 0.003729 -0.028300
12.34651 7.14473 2.34439 -0.001656 -0.001099 0.002249
10.95866 4.74278 2.34655 -0.001939 -0.005138 0.002608
9.57337 7.14838 2.34581 0.003611 0.002438 0.009721
13.73357 4.74488 2.33850 -0.000881 -0.002837 -0.002748
10.96021 9.54420 2.34831 -0.000911 -0.000318 0.005083
4.03253 2.34321 2.34257 -0.003167 -0.002453 -0.007888
8.19074 9.54503 2.34152 0.003686 -0.000602 0.007235
12.34490 2.33967 2.34016 -0.005170 -0.008111 -0.006815
8.18510 4.74846 2.35667 -0.003919 -0.002587 0.015681
6.79858 7.14180 2.36690 -0.002726 -0.007535 0.028387
5.41776 4.74603 2.35488 -0.005412 -0.005849 0.012259
15.12269 7.14243 2.35885 -0.003580 -0.009065 0.023965
9.57584 2.34211 2.34613 -0.001996 -0.007027 0.008039
13.73135 9.54320 2.34791 -0.003072 -0.004985 0.012532
6.80272 2.34343 2.34808 -0.000633 -0.002921 0.005219
16.50530 9.53389 2.35865 -0.000949 -0.006781 0.015076
5.42154 3.13429 4.60394 -0.012541 -0.016432 -0.007570
4.02645 5.53399 4.60613 -0.006923 -0.015805 -0.008677
2.63249 3.13382 4.58690 -0.011162 -0.011156 -0.013207
12.33856 5.53207 4.59339 -0.006326 -0.007823 -0.002114
6.80740 0.74068 4.60441 -0.000314 -0.004856 0.001985
10.95850 7.93508 4.60249 -0.003134 -0.002573 0.001526
4.02782 0.73785 4.60061 -0.003841 -0.003455 -0.003686
13.72974 7.94272 4.60411 -0.003971 -0.009687 0.008781
9.57068 5.53379 4.60892 0.000592 -0.008044 0.004262
8.19510 3.14060 4.60653 0.003360 -0.012244 0.008550
6.79570 5.53832 4.63427 -0.013393 -0.011988 0.002187
10.95448 3.13595 4.61048 -0.008624 -0.010423 0.006467
8.18897 7.93914 4.60872 -0.003990 -0.001212 0.008332
1.25317 0.73367 4.60058 -0.004069 -0.010003 0.008891
5.41612 7.91773 4.65127 -0.003923 -0.012037 0.011571
9.57773 0.73754 4.60170 -0.004667 -0.007483 0.015714
6.81256 3.89926 6.90787 -0.013813 -0.020956 -0.014689
5.41508 1.51768 6.90427 -0.012733 -0.010837 -0.012581
4.00614 3.88997 6.86423 -0.002155 -0.010961 -0.030445
8.18717 1.52651 6.91554 0.001380 -0.011303 -0.000009
5.40132 6.30257 6.93961 -0.001275 -0.008834 0.060465
15.10412 8.74532 6.90424 -0.007791 -0.015703 0.007967
13.69686 6.33134 6.87456 -0.004879 -0.014095 -0.017905
12.33758 8.73426 6.90256 -0.004848 -0.015700 -0.002962
2.63795 1.52107 6.90173 -0.013002 -0.010734 -0.014585
12.33406 3.92503 6.90540 -0.009843 -0.009540 -0.016941
10.95647 1.53010 6.90881 -0.005093 -0.010490 0.006864
9.57282 3.92520 6.93807 -0.009544 -0.008021 -0.000331
9.56984 8.72639 6.90302 -0.003974 -0.007068 0.000811
8.19962 6.32596 6.91652 -0.000991 -0.015969 0.008174
6.80912 8.73718 6.91060 -0.009803 -0.008832 0.016475
10.95130 6.32739 6.90696 -0.005488 -0.004922 -0.003576
8.78054 3.21257 9.23382 0.052983 -0.116217 0.163102
8.33653 5.63728 9.05065 -0.005044 0.072456 0.108506
5.61505 5.13986 9.44290 -0.012307 0.194300 0.039290
5.40836 6.71443 9.52758 0.079704 0.190027 0.204746
8.34686 5.72051 10.06787 0.094228 0.072326 0.021953
5.06523 5.91964 9.08542 0.024755 0.037549 0.017247
8.83471 3.26150 10.24180 -0.083395 -0.009130 -0.354029
6.48035 4.11053 10.30335 -0.235277 -0.235061 -0.219527
7.83739 4.38702 10.82105 0.283064 0.146729 0.101319
-----------------------------------------------------------------------------------
total drift: 0.000168 -0.000404 -0.002356
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.7447105838 eV
energy without entropy= -455.7443809800 energy(sigma->0) = -455.74460072
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.203 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.205 7.793
6 0.375 0.213 7.205 7.793
7 0.375 0.213 7.204 7.793
8 0.374 0.213 7.204 7.791
9 0.375 0.214 7.202 7.791
10 0.375 0.214 7.203 7.792
11 0.375 0.214 7.202 7.791
12 0.376 0.213 7.203 7.792
13 0.375 0.214 7.203 7.791
14 0.375 0.214 7.202 7.792
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.203 7.792
17 0.366 0.273 7.197 7.836
18 0.365 0.273 7.196 7.834
19 0.365 0.272 7.198 7.836
20 0.365 0.273 7.200 7.838
21 0.366 0.274 7.197 7.836
22 0.365 0.273 7.197 7.836
23 0.365 0.273 7.199 7.837
24 0.365 0.273 7.196 7.834
25 0.365 0.272 7.200 7.837
26 0.365 0.272 7.197 7.834
27 0.365 0.273 7.198 7.836
28 0.365 0.273 7.197 7.835
29 0.365 0.273 7.195 7.833
30 0.366 0.274 7.196 7.836
31 0.366 0.273 7.197 7.836
32 0.365 0.272 7.201 7.837
33 0.365 0.273 7.198 7.837
34 0.366 0.274 7.199 7.839
35 0.366 0.274 7.198 7.838
36 0.366 0.274 7.197 7.837
37 0.365 0.272 7.198 7.835
38 0.365 0.272 7.198 7.835
39 0.365 0.272 7.198 7.834
40 0.366 0.273 7.197 7.836
41 0.365 0.271 7.200 7.837
42 0.365 0.272 7.199 7.836
43 0.366 0.273 7.197 7.836
44 0.365 0.272 7.200 7.838
45 0.365 0.272 7.202 7.838
46 0.365 0.272 7.198 7.836
47 0.366 0.274 7.192 7.832
48 0.366 0.273 7.198 7.836
49 0.373 0.215 7.216 7.804
50 0.376 0.215 7.202 7.793
51 0.375 0.214 7.215 7.804
52 0.377 0.218 7.202 7.797
53 0.358 0.244 7.164 7.766
54 0.374 0.212 7.210 7.797
55 0.374 0.212 7.212 7.798
56 0.376 0.216 7.201 7.793
57 0.376 0.216 7.200 7.793
58 0.376 0.214 7.203 7.793
59 0.376 0.215 7.201 7.793
60 0.378 0.220 7.208 7.806
61 0.376 0.216 7.200 7.793
62 0.381 0.221 7.217 7.819
63 0.374 0.213 7.209 7.796
64 0.376 0.216 7.201 7.793
65 1.115 0.612 0.323 2.050
66 1.113 0.630 0.316 2.059
67 1.111 0.712 0.330 2.153
68 1.177 0.628 0.354 2.160
69 0.151 0.633 0.000 0.784
70 0.147 0.640 0.000 0.787
71 0.151 0.633 0.000 0.784
72 0.152 0.631 0.000 0.783
73 0.516 0.674 0.102 1.293
--------------------------------------------------
tot 29.32 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): 5206.535
User time (sec): 4143.977
System time (sec): 1062.558
Elapsed time (sec): 5217.764
Maximum memory used (kb): 206704.
Average memory used (kb): N/A
Minor page faults: 521286
Major page faults: 8
Voluntary context switches: 2591