iterations/neb0_image05_iter47_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 2024.09.21 16:57:27
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 2 2.77 11 2.77 17 2.80 19 2.80
18 2.80
2 0.408 0.911 0.001- 15 2.77 11 2.77 8 2.77 3 2.77 4 2.77 1 2.77 23 2.80 21 2.80
19 2.80
3 0.408 0.661 0.002- 1 2.77 4 2.77 12 2.77 14 2.77 2 2.77 7 2.77 19 2.79 25 2.80
26 2.81
4 0.158 0.911 0.002- 12 2.77 9 2.77 3 2.77 2 2.77 8 2.77 6 2.77 23 2.78 32 2.80
26 2.82
5 0.908 0.411 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.78 20 2.80 24 2.80
18 2.80
6 0.908 0.161 0.002- 5 2.77 8 2.77 13 2.77 7 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 14 2.77 6 2.77 13 2.77 3 2.77 18 2.79 29 2.80
25 2.81
8 0.158 0.161 0.001- 6 2.77 16 2.77 5 2.77 2 2.77 4 2.77 15 2.77 24 2.80 22 2.80
23 2.81
9 0.908 0.911 0.002- 4 2.77 12 2.77 6 2.77 10 2.77 13 2.77 11 2.77 30 2.79 32 2.79
28 2.81
10 0.908 0.661 0.002- 11 2.77 9 2.77 1 2.77 12 2.77 16 2.77 5 2.78 20 2.79 17 2.79
28 2.81
11 0.658 0.911 0.002- 15 2.77 2 2.77 10 2.77 13 2.77 1 2.77 9 2.77 17 2.80 30 2.80
21 2.80
12 0.158 0.661 0.002- 4 2.77 3 2.77 9 2.77 14 2.77 10 2.77 16 2.77 27 2.80 28 2.80
26 2.81
13 0.658 0.161 0.002- 6 2.77 14 2.77 7 2.77 9 2.77 11 2.77 15 2.77 29 2.80 31 2.80
30 2.81
14 0.408 0.411 0.002- 7 2.77 3 2.77 13 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 10 2.77 5 2.77 20 2.79 22 2.80
27 2.81
17 0.742 0.744 0.081- 38 2.77 36 2.77 40 2.77 30 2.77 21 2.77 20 2.77 19 2.77 18 2.78
28 2.78 10 2.79 11 2.80 1 2.80
18 0.741 0.494 0.081- 36 2.75 29 2.77 41 2.77 25 2.77 20 2.77 24 2.78 17 2.78 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 21 2.77 45 2.77 17 2.77 25 2.77 26 2.78 18 2.78
41 2.78 3 2.79 1 2.80 2 2.80
20 0.992 0.494 0.080- 35 2.77 36 2.77 34 2.77 28 2.77 17 2.77 27 2.77 22 2.77 18 2.77
24 2.78 16 2.79 10 2.79 5 2.80
21 0.492 0.994 0.081- 39 2.76 19 2.77 23 2.77 37 2.77 38 2.77 30 2.77 17 2.77 22 2.77
31 2.77 11 2.80 15 2.80 2 2.80
22 0.242 0.244 0.080- 35 2.76 33 2.77 23 2.77 21 2.77 31 2.77 39 2.77 20 2.77 27 2.77
24 2.78 15 2.79 16 2.80 8 2.80
23 0.242 0.994 0.081- 39 2.76 19 2.77 21 2.77 22 2.77 24 2.77 46 2.77 32 2.77 26 2.78
45 2.78 4 2.78 2 2.80 8 2.81
24 0.992 0.243 0.080- 35 2.75 29 2.77 23 2.77 32 2.77 18 2.78 22 2.78 46 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 18 2.77 19 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 0.082- 45 2.75 32 2.76 28 2.76 27 2.77 25 2.77 43 2.77 19 2.78 23 2.78
47 2.78 12 2.81 3 2.81 4 2.82
27 0.242 0.494 0.081- 34 2.76 33 2.77 26 2.77 28 2.77 25 2.77 20 2.77 22 2.77 31 2.77
43 2.78 14 2.80 12 2.80 16 2.81
28 0.992 0.744 0.081- 40 2.76 34 2.76 32 2.76 26 2.76 27 2.77 20 2.77 30 2.77 17 2.78
47 2.79 12 2.80 9 2.81 10 2.81
29 0.742 0.244 0.081- 42 2.77 24 2.77 44 2.77 18 2.77 48 2.77 30 2.77 31 2.77 32 2.78
25 2.78 13 2.80 6 2.80 7 2.80
30 0.742 0.994 0.081- 37 2.76 48 2.77 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 2.80 13 2.81
31 0.492 0.244 0.081- 33 2.76 37 2.77 30 2.77 42 2.77 21 2.77 29 2.77 22 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 2.77 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 2.76 27 2.77 22 2.77 39 2.77 43 2.77 51 2.77 34 2.78
42 2.78 35 2.79 49 2.80 50 2.82
34 0.075 0.576 0.158- 27 2.76 28 2.76 47 2.76 20 2.77 43 2.77 36 2.78 33 2.78 35 2.78
40 2.78 51 2.79 55 2.79 53 2.83
35 0.074 0.326 0.158- 24 2.75 22 2.76 44 2.76 51 2.76 20 2.77 46 2.77 36 2.77 39 2.77
34 2.78 33 2.79 58 2.82 57 2.83
36 0.825 0.576 0.158- 18 2.75 41 2.77 35 2.77 44 2.77 20 2.77 17 2.77 38 2.77 55 2.77
34 2.78 40 2.78 64 2.82 58 2.82
37 0.576 0.077 0.158- 30 2.76 33 2.76 40 2.77 31 2.77 21 2.77 48 2.77 42 2.77 38 2.78
39 2.78 50 2.80 52 2.81 56 2.81
38 0.575 0.826 0.158- 19 2.76 17 2.77 21 2.77 45 2.77 40 2.77 36 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- 23 2.76 21 2.76 33 2.77 45 2.77 35 2.77 22 2.77 46 2.78 38 2.78
37 2.78 50 2.80 57 2.80 61 2.82
40 0.825 0.827 0.158- 28 2.76 30 2.77 37 2.77 17 2.77 48 2.77 38 2.77 47 2.77 34 2.78
55 2.78 36 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 2.75 41 2.76 25 2.77 29 2.77 37 2.77 48 2.77 31 2.77 43 2.78
33 2.78 49 2.79 52 2.82 60 2.82
43 0.325 0.576 0.159- 47 2.75 33 2.77 34 2.77 26 2.77 41 2.78 42 2.78 27 2.78 45 2.78
25 2.78 62 2.80 49 2.80 53 2.81
44 0.825 0.326 0.159- 42 2.75 35 2.76 48 2.76 29 2.77 36 2.77 41 2.77 46 2.77 18 2.78
24 2.78 58 2.79 59 2.81 60 2.82
45 0.325 0.827 0.159- 26 2.75 46 2.77 39 2.77 38 2.77 19 2.77 47 2.77 41 2.77 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 45 2.77 23 2.77 44 2.77 39 2.78 24 2.78
47 2.78 57 2.80 59 2.81 63 2.81
47 0.076 0.824 0.160- 43 2.75 34 2.76 40 2.77 45 2.77 54 2.78 63 2.78 26 2.78 46 2.78
28 2.79 48 2.79 53 2.80 32 2.81
48 0.826 0.077 0.158- 32 2.76 46 2.76 44 2.76 30 2.77 37 2.77 40 2.77 29 2.77 42 2.77
47 2.79 59 2.80 54 2.80 52 2.81
49 0.412 0.405 0.238- 52 2.74 50 2.76 60 2.76 53 2.79 42 2.79 62 2.80 33 2.80 43 2.80
51 2.81
50 0.409 0.158 0.238- 56 2.75 49 2.76 51 2.76 61 2.76 52 2.78 57 2.78 37 2.80 39 2.80
33 2.82
51 0.159 0.405 0.236- 57 2.74 50 2.76 58 2.76 35 2.76 33 2.77 34 2.79 53 2.79 49 2.81
55 2.81
52 0.659 0.159 0.238- 49 2.74 54 2.75 59 2.77 60 2.77 56 2.77 50 2.78 37 2.81 48 2.81
42 2.82
53 0.159 0.656 0.239- 68 2.66 67 2.77 49 2.79 51 2.79 62 2.80 55 2.80 47 2.80 43 2.81
54 2.81 63 2.81 34 2.83
54 0.907 0.911 0.238- 52 2.75 56 2.77 59 2.77 47 2.78 63 2.79 55 2.79 40 2.80 48 2.80
53 2.81
55 0.906 0.659 0.236- 64 2.75 56 2.76 58 2.76 36 2.77 40 2.78 34 2.79 54 2.79 53 2.80
51 2.81
56 0.658 0.909 0.238- 50 2.75 55 2.76 54 2.77 61 2.77 52 2.77 64 2.78 38 2.80 40 2.80
37 2.81
57 0.159 0.158 0.238- 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 2.83
58 0.908 0.409 0.238- 51 2.76 60 2.76 59 2.76 55 2.76 64 2.77 57 2.78 44 2.79 36 2.82
35 2.82
59 0.909 0.159 0.238- 58 2.76 57 2.77 54 2.77 60 2.77 52 2.77 63 2.77 48 2.80 44 2.81
46 2.81
60 0.659 0.409 0.239- 65 2.54 58 2.76 49 2.76 62 2.76 59 2.77 64 2.77 52 2.77 42 2.82
44 2.82 41 2.83
61 0.409 0.909 0.238- 63 2.76 50 2.76 62 2.76 64 2.77 56 2.77 57 2.77 45 2.79 38 2.80
39 2.82
62 0.410 0.659 0.238- 66 2.25 64 2.75 60 2.76 61 2.76 63 2.78 53 2.80 43 2.80 49 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 53 2.81
46 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 2.82
65 0.625 0.332 0.318- 71 0.99 60 2.54
66 0.457 0.589 0.312- 69 1.00 62 2.25
67 0.237 0.538 0.326- 70 1.01 68 1.58 53 2.77
68 0.136 0.701 0.330- 70 0.98 67 1.58 53 2.66
69 0.454 0.596 0.346- 66 1.00
70 0.148 0.619 0.313- 68 0.98 67 1.01
71 0.627 0.339 0.352- 65 0.99
72 0.369 0.427 0.355-
73 0.479 0.457 0.372-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6658
direct lattice vectors reciprocal lattice vectors
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
position of ions in fractional coordinates (direct lattice)
0.658170290 0.661106760 0.001523120
0.408195620 0.911364130 0.001470240
0.408219830 0.661345770 0.002070220
0.158277880 0.911169830 0.002100730
0.908059360 0.411112490 0.001383530
0.908248770 0.161259190 0.001552010
0.658344220 0.411238360 0.001681430
0.158151890 0.161267570 0.001207140
0.908368960 0.911253220 0.002136070
0.908083710 0.661397390 0.001706810
0.658087990 0.911277460 0.001729720
0.158332720 0.661337480 0.002071630
0.658331530 0.161246700 0.001632450
0.408440750 0.411284150 0.002011460
0.408301160 0.161113540 0.001705190
0.158336890 0.411109810 0.001617740
0.741626680 0.744137950 0.080583030
0.741496060 0.493891010 0.080690920
0.491352440 0.744599990 0.080709570
0.991641530 0.494161130 0.080294350
0.491665090 0.994023490 0.080760650
0.241737910 0.243967770 0.080423090
0.241911990 0.994107370 0.080536570
0.991659300 0.243440200 0.080366310
0.491129390 0.494576630 0.081144810
0.241402480 0.743807320 0.081657100
0.241616470 0.494241290 0.080998420
0.992174070 0.743837120 0.081290020
0.741990270 0.243749200 0.080695400
0.741652090 0.993896170 0.080810220
0.491815700 0.243983150 0.080738300
0.992458640 0.992782070 0.081251600
0.325968110 0.326009600 0.158260720
0.075102790 0.575991000 0.158405310
0.074050080 0.326074730 0.157616720
0.824773960 0.576025970 0.157976420
0.575626650 0.077107750 0.158451160
0.575308680 0.826437340 0.158362110
0.324923900 0.076817790 0.158271140
0.824819510 0.827171770 0.158472710
0.575165670 0.576289560 0.158642050
0.576046000 0.326870190 0.158534290
0.324663430 0.576427200 0.159495320
0.824768190 0.326396880 0.158687210
0.325245790 0.826896610 0.158669950
0.074993150 0.076081080 0.158371780
0.076303050 0.824445990 0.160248640
0.825716710 0.076592620 0.158460210
0.411652500 0.405430170 0.237698130
0.409499190 0.157701480 0.237639160
0.158829710 0.404656760 0.235959460
0.659295310 0.158757010 0.238102920
0.159429480 0.656101830 0.239118090
0.907029790 0.910529880 0.237839040
0.905731690 0.659123260 0.236476070
0.658092660 0.909477030 0.237620110
0.158682060 0.158057720 0.237515950
0.907998800 0.408652820 0.237657360
0.908617020 0.159223730 0.237931840
0.659049220 0.408735390 0.238918330
0.408807890 0.908720490 0.237662300
0.410345410 0.658598910 0.238142190
0.159220140 0.909796440 0.238092790
0.658162690 0.658969210 0.237785150
0.624975540 0.332269250 0.318031690
0.456702700 0.589424460 0.312045760
0.236511710 0.537997550 0.325687880
0.136266690 0.700955730 0.329597050
0.454271040 0.596498130 0.346489370
0.148378780 0.618726260 0.313056940
0.627462010 0.339134610 0.352084120
0.369176220 0.426968790 0.354859300
0.479218540 0.457090800 0.372294780
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)
0.65817029 0.66110676 0.00152312
0.40819562 0.91136413 0.00147024
0.40821983 0.66134577 0.00207022
0.15827788 0.91116983 0.00210073
0.90805936 0.41111249 0.00138353
0.90824877 0.16125919 0.00155201
0.65834422 0.41123836 0.00168143
0.15815189 0.16126757 0.00120714
0.90836896 0.91125322 0.00213607
0.90808371 0.66139739 0.00170681
0.65808799 0.91127746 0.00172972
0.15833272 0.66133748 0.00207163
0.65833153 0.16124670 0.00163245
0.40844075 0.41128415 0.00201146
0.40830116 0.16111354 0.00170519
0.15833689 0.41110981 0.00161774
0.74162668 0.74413795 0.08058303
0.74149606 0.49389101 0.08069092
0.49135244 0.74459999 0.08070957
0.99164153 0.49416113 0.08029435
0.49166509 0.99402349 0.08076065
0.24173791 0.24396777 0.08042309
0.24191199 0.99410737 0.08053657
0.99165930 0.24344020 0.08036631
0.49112939 0.49457663 0.08114481
0.24140248 0.74380732 0.08165710
0.24161647 0.49424129 0.08099842
0.99217407 0.74383712 0.08129002
0.74199027 0.24374920 0.08069540
0.74165209 0.99389617 0.08081022
0.49181570 0.24398315 0.08073830
0.99245864 0.99278207 0.08125160
0.32596811 0.32600960 0.15826072
0.07510279 0.57599100 0.15840531
0.07405008 0.32607473 0.15761672
0.82477396 0.57602597 0.15797642
0.57562665 0.07710775 0.15845116
0.57530868 0.82643734 0.15836211
0.32492390 0.07681779 0.15827114
0.82481951 0.82717177 0.15847271
0.57516567 0.57628956 0.15864205
0.57604600 0.32687019 0.15853429
0.32466343 0.57642720 0.15949532
0.82476819 0.32639688 0.15868721
0.32524579 0.82689661 0.15866995
0.07499315 0.07608108 0.15837178
0.07630305 0.82444599 0.16024864
0.82571671 0.07659262 0.15846021
0.41165250 0.40543017 0.23769813
0.40949919 0.15770148 0.23763916
0.15882971 0.40465676 0.23595946
0.65929531 0.15875701 0.23810292
0.15942948 0.65610183 0.23911809
0.90702979 0.91052988 0.23783904
0.90573169 0.65912326 0.23647607
0.65809266 0.90947703 0.23762011
0.15868206 0.15805772 0.23751595
0.90799880 0.40865282 0.23765736
0.90861702 0.15922373 0.23793184
0.65904922 0.40873539 0.23891833
0.40880789 0.90872049 0.23766230
0.41034541 0.65859891 0.23814219
0.15922014 0.90979644 0.23809279
0.65816269 0.65896921 0.23778515
0.62497554 0.33226925 0.31803169
0.45670270 0.58942446 0.31204576
0.23651171 0.53799755 0.32568788
0.13626669 0.70095573 0.32959705
0.45427104 0.59649813 0.34648937
0.14837878 0.61872626 0.31305694
0.62746201 0.33913461 0.35208412
0.36917622 0.42696879 0.35485930
0.47921854 0.45709080 0.37229478
position of ions in cartesian coordinates (Angst):
10.96187847 6.34764032 0.04425031
9.57772359 8.75049546 0.04271402
8.19202807 6.34993519 0.06014489
6.80583391 8.74862988 0.06103128
12.34654280 3.94731135 0.04019489
10.96359383 1.54833591 0.04508964
9.57867418 3.94851990 0.04884960
2.64739242 1.54841637 0.03507033
15.12247975 8.74943055 0.06205799
13.73425425 6.35043082 0.04958695
12.34777444 8.74966329 0.05025254
5.42150912 6.34985559 0.06018585
8.19271756 1.54821599 0.04742661
6.80827364 3.94895955 0.05843777
5.41991809 1.54693745 0.04953988
4.03443112 3.94728562 0.04699925
12.34743012 7.14486728 2.34113149
10.95875089 4.74211229 2.34426595
9.57522636 7.14930357 2.34480778
13.73358569 4.74470585 2.33274464
10.96135903 9.54415227 2.34629178
4.03254644 2.34246531 2.33648485
8.19283678 9.54495765 2.33978171
12.34392411 2.33739983 2.33483525
8.18676177 4.74869529 2.35745255
6.79966243 7.14169272 2.37233582
5.41857845 4.74547551 2.35319957
15.12355593 7.14197885 2.36167126
9.57758188 2.34036671 2.34439611
13.73223370 9.54292981 2.34773191
6.80521874 2.34261299 2.34564246
16.50672447 9.53223274 2.36055506
5.42119277 3.13019289 4.59785584
4.02563352 5.53039829 4.60205653
2.62856423 3.13081824 4.57914609
12.33735544 5.53073406 4.58959624
6.80935701 0.74035283 4.60338858
10.95970180 7.93506783 4.60080147
4.02823373 0.73756877 4.59815857
13.73007429 7.94211949 4.60401466
9.57143490 5.53326493 4.60893440
8.19855156 3.13845588 4.60580371
6.79490502 5.53458648 4.63372395
10.95348543 3.13391138 4.61024641
8.18982590 7.93947753 4.60974496
1.25319299 0.73049522 4.60108240
5.41623815 7.91594781 4.65560972
9.57922449 0.73540679 4.60365151
6.81143075 3.89275235 6.90570431
5.41428595 1.51417643 6.90399109
4.00412281 3.88532643 6.85519175
8.18960142 1.52431114 6.91746443
5.40464523 6.29958531 6.94695757
15.10362271 8.74248538 6.90979808
13.69557112 6.32859568 6.87020051
12.33784563 8.73237640 6.90343764
2.63547672 1.51759688 6.90041154
12.33223632 3.92369474 6.90451984
10.95639312 1.52879237 6.91249415
9.57261535 3.92448754 6.94115406
9.56985688 8.72511245 6.90466336
8.20036708 6.32356111 6.91860532
6.80866734 8.73544323 6.91717013
10.94994481 6.32711656 6.90823245
8.77095781 3.19029515 9.23958809
8.33086063 5.65938014 9.06568238
5.60454307 5.16560282 9.46201889
5.39648702 6.73025164 9.57558971
8.34311359 5.72729824 10.06635237
5.07493769 5.94072243 9.09505960
8.83658282 3.25621315 10.22889336
6.45989878 4.09955619 10.30951904
7.84690661 4.38877375 10.81606181
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4543 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4232091E+04 (-0.2539385E+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 235,
dipolmoment 0.000000 0.000000 -0.000341 electrons x Angstroem
Tr[quadrupol] -14242.257575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008463 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66084663
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -407041.72710977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.25725078
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00195289
eigenvalues EBANDS = 2477.00128880
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.09082256 eV
energy without entropy = 4232.09277546 energy(sigma->0) = 4232.09147353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.4336256E+04 (-0.3932318E+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 235,
dipolmoment 0.000000 0.000000 -0.000341 electrons x Angstroem
Tr[quadrupol] -14242.257575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008463 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66084663
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -407041.72710977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.25725078
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00102868
eigenvalues EBANDS = -1859.25592403
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.16546605 eV
energy without entropy = -104.16443738 energy(sigma->0) = -104.16512316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10272
total energy-change (2. order) :-0.3225828E+03 (-0.3020183E+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 235,
dipolmoment 0.000000 0.000000 -0.000341 electrons x Angstroem
Tr[quadrupol] -14242.257575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008463 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66084663
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -407041.72710977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.25725078
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00907470
eigenvalues EBANDS = -2181.84881319
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.74825183 eV
energy without entropy = -426.75732653 energy(sigma->0) = -426.75127673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10864
total energy-change (2. order) :-0.8516517E+01 (-0.8405015E+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 235,
dipolmoment 0.000000 0.000000 -0.000341 electrons x Angstroem
Tr[quadrupol] -14242.257575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008463 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66084663
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -407041.72710977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.25725078
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01219013
eigenvalues EBANDS = -2190.36844517
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.26476838 eV
energy without entropy = -435.27695851 energy(sigma->0) = -435.26883176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.3028401E+00 (-0.3018286E+00)
number of electron 674.0000010 magnetization 69.7843388
augmentation part 188.6930194 magnetization 54.6205662
DIPCOR: dipole corrections for dipol
direction 3 min pos 235,
dipolmoment 0.000000 0.000000 -0.000341 electrons x Angstroem
Tr[quadrupol] -14242.257575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008463 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99098E+01 rms(broyden)= 0.99094E+01
rms(prec ) = 0.99766E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66084663
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -407041.72710977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.25725078
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01244171
eigenvalues EBANDS = -2190.67153680
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.56760843 eV
energy without entropy = -435.58005014 energy(sigma->0) = -435.57175567
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9723
total energy-change (2. order) : 0.5666047E+02 (-0.1142952E+02)
number of electron 674.0000010 magnetization 66.4097428
augmentation part 198.5206391 magnetization 48.1321868
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.041206 electrons x Angstroem
Tr[quadrupol] -14233.350000
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction 0.205683 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67234E+01 rms(broyden)= 0.67232E+01
rms(prec ) = 0.69057E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0639
1.0639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.85801639
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406316.30085802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.68063681
PAW double counting = 52058.04944698 -50349.23531336
entropy T*S EENTRO = 0.00469714
eigenvalues EBANDS = -2777.01233733
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.90713607 eV
energy without entropy = -378.91183321 energy(sigma->0) = -378.90870178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9884
total energy-change (2. order) :-0.1147834E+03 (-0.1556656E+02)
number of electron 674.0000010 magnetization 63.2851373
augmentation part 194.6159945 magnetization 52.8031138
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.554982 electrons x Angstroem
Tr[quadrupol] -14257.380015
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009011 eV
added-field ion interaction -12.705355 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89125E+01 rms(broyden)= 0.89123E+01
rms(prec ) = 0.99183E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8865
1.4169 0.3561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.93801781
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -407136.89811621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.88997148
PAW double counting = 57231.08447786 -55568.62554449
entropy T*S EENTRO = -0.00501421
eigenvalues EBANDS = -1998.12288548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -493.69051793 eV
energy without entropy = -493.68550372 energy(sigma->0) = -493.68884652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9790
total energy-change (2. order) : 0.1099783E+03 (-0.5711368E+01)
number of electron 674.0000010 magnetization 61.2756640
augmentation part 201.5498778 magnetization 46.3739249
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.236161 electrons x Angstroem
Tr[quadrupol] -14244.959629
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001632 eV
added-field ion interaction 4.701892 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32264E+01 rms(broyden)= 0.32262E+01
rms(prec ) = 0.38042E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9483
1.9057 0.6203 0.3189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.35264360
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406538.36134092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.19001063
PAW double counting = 60407.00065878 -58779.22378942
entropy T*S EENTRO = 0.00615455
eigenvalues EBANDS = -2474.72516845
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71225592 eV
energy without entropy = -383.71841047 energy(sigma->0) = -383.71430743
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10273
total energy-change (2. order) :-0.1358371E+03 (-0.4856131E+01)
number of electron 674.0000010 magnetization 59.4679800
augmentation part 196.7047507 magnetization 46.8378035
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -3.374621 electrons x Angstroem
Tr[quadrupol] -14239.859659
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.333160 eV
added-field ion interaction -36.981723 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89673E+01 rms(broyden)= 0.89671E+01
rms(prec ) = 0.12413E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8335
2.1576 0.7283 0.3152 0.1328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.33749939
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406483.27034345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.90682613
PAW double counting = 61266.57226222 -59642.73680139
entropy T*S EENTRO = -0.01099261
eigenvalues EBANDS = -2618.39633263
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -519.54930703 eV
energy without entropy = -519.53831442 energy(sigma->0) = -519.54564282
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10366
total energy-change (2. order) : 0.1341499E+03 (-0.3120896E+01)
number of electron 674.0000010 magnetization 58.1783867
augmentation part 201.3991276 magnetization 40.6010096
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.593813 electrons x Angstroem
Tr[quadrupol] -14246.509756
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010316 eV
added-field ion interaction 11.822616 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34395E+01 rms(broyden)= 0.34391E+01
rms(prec ) = 0.38601E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7487
2.2192 0.7566 0.3815 0.2797 0.1067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.46468383
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406597.59849668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.24683628
PAW double counting = 62051.26229510 -60434.63902698
entropy T*S EENTRO = 0.00857390
eigenvalues EBANDS = -2416.19287023
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.39942949 eV
energy without entropy = -385.40800338 energy(sigma->0) = -385.40228745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9775
total energy-change (2. order) : 0.9533675E+01 (-0.6358962E+00)
number of electron 674.0000010 magnetization 57.4048207
augmentation part 201.2777325 magnetization 40.6470463
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.121983 electrons x Angstroem
Tr[quadrupol] -14245.856835
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000435 eV
added-field ion interaction -2.792597 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17757E+01 rms(broyden)= 0.17756E+01
rms(prec ) = 0.19893E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7025
2.0061 0.7305 0.7305 0.3213 0.3213 0.1055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.85935118
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406606.42751290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.39952613
PAW double counting = 62279.40189614 -60663.77502133
entropy T*S EENTRO = 0.00215552
eigenvalues EBANDS = -2380.37472470
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.86575465 eV
energy without entropy = -375.86791016 energy(sigma->0) = -375.86647315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10262
total energy-change (2. order) :-0.4046618E+01 (-0.5137800E+00)
number of electron 674.0000010 magnetization 56.1078687
augmentation part 200.9563894 magnetization 39.7084153
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.233773 electrons x Angstroem
Tr[quadrupol] -14244.770130
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001599 eV
added-field ion interaction -4.654346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13696E+01 rms(broyden)= 0.13695E+01
rms(prec ) = 0.14681E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6904
2.0004 0.7777 0.7777 0.5477 0.3118 0.3118 0.1059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.99643812
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406594.36848718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.52412047
PAW double counting = 61794.10944930 -60171.61792376
entropy T*S EENTRO = -0.00633633
eigenvalues EBANDS = -2398.59820869
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.91237276 eV
energy without entropy = -379.90603643 energy(sigma->0) = -379.91026065
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10157
total energy-change (2. order) :-0.2769291E+01 (-0.1717530E+00)
number of electron 674.0000010 magnetization 54.0728449
augmentation part 200.7695019 magnetization 38.3660727
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.142550 electrons x Angstroem
Tr[quadrupol] -14245.523308
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000594 eV
added-field ion interaction -2.838128 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13282E+01 rms(broyden)= 0.13281E+01
rms(prec ) = 0.14052E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6897
2.1016 1.0191 0.6755 0.6755 0.3425 0.3425 0.1059 0.2552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.81366068
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406621.91304440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.31820260
PAW double counting = 61820.55914309 -60197.61212146
entropy T*S EENTRO = -0.00617837
eigenvalues EBANDS = -2373.88990106
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.68166362 eV
energy without entropy = -382.67548525 energy(sigma->0) = -382.67960416
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10068
total energy-change (2. order) :-0.6099664E+00 (-0.5599818E-01)
number of electron 674.0000010 magnetization 52.0555815
augmentation part 200.5774494 magnetization 36.1414539
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.113476 electrons x Angstroem
Tr[quadrupol] -14247.051851
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000377 eV
added-field ion interaction -0.904991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97555E+00 rms(broyden)= 0.97553E+00
rms(prec ) = 0.10143E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6905
2.1607 1.0898 0.7071 0.7071 0.5675 0.1059 0.3129 0.3129 0.2505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.74701549
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406668.62753758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.34869313
PAW double counting = 62012.24714464 -60391.01528530
entropy T*S EENTRO = -0.01012034
eigenvalues EBANDS = -2327.03011534
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29162998 eV
energy without entropy = -383.28150965 energy(sigma->0) = -383.28825654
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10331
total energy-change (2. order) :-0.2575594E+01 (-0.5192626E-01)
number of electron 674.0000010 magnetization 48.4875918
augmentation part 200.4963607 magnetization 32.7549796
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.124725 electrons x Angstroem
Tr[quadrupol] -14247.990455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000455 eV
added-field ion interaction 0.121697 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88181E+00 rms(broyden)= 0.88180E+00
rms(prec ) = 0.91408E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6936
2.1669 1.0694 1.0694 0.6699 0.6699 0.1059 0.3183 0.3183 0.3308 0.2172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.77362530
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406698.86284673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.42334798
PAW double counting = 62060.19214038 -60439.77229972
entropy T*S EENTRO = -0.00410289
eigenvalues EBANDS = -2297.66566338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.86722375 eV
energy without entropy = -385.86312087 energy(sigma->0) = -385.86585613
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11399
total energy-change (2. order) :-0.4730645E+01 (-0.1164258E+00)
number of electron 674.0000010 magnetization 44.1518299
augmentation part 200.3882379 magnetization 29.2825254
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.146834 electrons x Angstroem
Tr[quadrupol] -14249.095930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000631 eV
added-field ion interaction 1.019463 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81979E+00 rms(broyden)= 0.81977E+00
rms(prec ) = 0.87506E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7447
1.9791 1.9791 1.1940 0.5952 0.5952 0.6166 0.1059 0.3232 0.3232 0.2679
0.2117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.67121509
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406734.17199443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.66383823
PAW double counting = 61960.58630239 -60339.84992056
entropy T*S EENTRO = -0.00492320
eigenvalues EBANDS = -2265.54096177
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.59786893 eV
energy without entropy = -390.59294573 energy(sigma->0) = -390.59622786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11889
total energy-change (2. order) :-0.5321392E+01 (-0.1852945E+00)
number of electron 674.0000010 magnetization 37.6217923
augmentation part 200.2310281 magnetization 23.7420237
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.219029 electrons x Angstroem
Tr[quadrupol] -14249.582391
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001403 eV
added-field ion interaction -7.628279 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66582E+00 rms(broyden)= 0.66579E+00
rms(prec ) = 0.71831E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8553
2.7543 2.7543 1.1186 0.7718 0.6393 0.6393 0.3680 0.3229 0.3229 0.1059
0.2578 0.2083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.02270116
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406764.22170291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.53369301
PAW double counting = 61738.70924712 -60116.24841664
entropy T*S EENTRO = -0.01249536
eigenvalues EBANDS = -2230.75086256
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.91926086 eV
energy without entropy = -395.90676550 energy(sigma->0) = -395.91509574
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12662
total energy-change (2. order) :-0.6674387E+01 (-0.3747412E+00)
number of electron 674.0000010 magnetization 35.6204630
augmentation part 200.0880043 magnetization 24.1695508
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.257788 electrons x Angstroem
Tr[quadrupol] -14250.423846
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001944 eV
added-field ion interaction -12.054736 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69157E+00 rms(broyden)= 0.69156E+00
rms(prec ) = 0.71477E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8619
3.5938 2.4745 1.0329 0.9027 0.6246 0.6246 0.1059 0.3441 0.3441 0.3580
0.3345 0.2585 0.2067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.59570280
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406790.03667901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.68186107
PAW double counting = 61464.34007345 -59839.49820584
entropy T*S EENTRO = -0.02059490
eigenvalues EBANDS = -2205.70438101
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.59364813 eV
energy without entropy = -402.57305323 energy(sigma->0) = -402.58678316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10848
total energy-change (2. order) :-0.1356378E+01 (-0.4422907E-01)
number of electron 674.0000010 magnetization 33.2686289
augmentation part 200.0708449 magnetization 22.6559578
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.275370 electrons x Angstroem
Tr[quadrupol] -14250.477962
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002218 eV
added-field ion interaction -14.520116 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66256E+00 rms(broyden)= 0.66255E+00
rms(prec ) = 0.69077E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8629
4.0724 2.4214 0.9888 0.9888 0.6143 0.6143 0.4687 0.4687 0.1059 0.3067
0.3067 0.2824 0.2085 0.2325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.13004923
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406790.85423653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.88763990
PAW double counting = 61443.80760213 -59818.86394827
entropy T*S EENTRO = -0.01758231
eigenvalues EBANDS = -2203.08812531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.95002584 eV
energy without entropy = -403.93244353 energy(sigma->0) = -403.94416507
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11314
total energy-change (2. order) :-0.2039159E+01 (-0.5546657E-01)
number of electron 674.0000010 magnetization 26.4033819
augmentation part 200.0449580 magnetization 16.6294104
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.283147 electrons x Angstroem
Tr[quadrupol] -14250.574186
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002345 eV
added-field ion interaction -14.085398 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63436E+00 rms(broyden)= 0.63436E+00
rms(prec ) = 0.67172E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9867
5.8235 2.2958 1.0403 1.0403 0.8515 0.6828 0.6828 0.6260 0.3496 0.3197
0.3197 0.1059 0.2575 0.2080 0.1972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.56463932
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406787.24589871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.38515513
PAW double counting = 61432.56110693 -59807.60758147
entropy T*S EENTRO = -0.00749522
eigenvalues EBANDS = -2207.68768578
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.98918448 eV
energy without entropy = -405.98168926 energy(sigma->0) = -405.98668608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13524
total energy-change (2. order) :-0.4018706E+01 (-0.2606097E+00)
number of electron 674.0000010 magnetization 21.4945475
augmentation part 200.0154174 magnetization 14.0606055
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.298346 electrons x Angstroem
Tr[quadrupol] -14250.674062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002604 eV
added-field ion interaction -14.841496 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57537E+00 rms(broyden)= 0.57536E+00
rms(prec ) = 0.60457E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1260
8.1216 2.1787 1.3673 1.3673 0.9472 0.6721 0.6721 0.5939 0.1059 0.3949
0.3206 0.3206 0.2917 0.2614 0.2073 0.1939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.80828360
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406770.97419802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.23575155
PAW double counting = 61410.44663599 -59785.62292366
entropy T*S EENTRO = -0.02251163
eigenvalues EBANDS = -2223.92750368
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.00789052 eV
energy without entropy = -409.98537889 energy(sigma->0) = -410.00038665
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12221
total energy-change (2. order) :-0.2194222E+01 (-0.9922205E-01)
number of electron 674.0000010 magnetization 19.4740856
augmentation part 199.9911124 magnetization 14.6045580
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.250383 electrons x Angstroem
Tr[quadrupol] -14250.740652
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001834 eV
added-field ion interaction -10.214362 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58734E+00 rms(broyden)= 0.58733E+00
rms(prec ) = 0.59463E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1244
8.8733 2.1836 1.4473 1.4473 0.9048 0.6788 0.6788 0.6068 0.1059 0.3985
0.3219 0.3219 0.2675 0.2675 0.2186 0.2077 0.1852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.43618694
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406749.40624776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.16419109
PAW double counting = 61418.93512682 -59794.51811763
entropy T*S EENTRO = -0.02936088
eigenvalues EBANDS = -2249.83246608
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.20211218 eV
energy without entropy = -412.17275130 energy(sigma->0) = -412.19232522
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10594
total energy-change (2. order) :-0.1358109E+01 (-0.1408328E-01)
number of electron 674.0000010 magnetization 18.6262578
augmentation part 199.9988861 magnetization 14.7063404
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.242148 electrons x Angstroem
Tr[quadrupol] -14250.561783
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001715 eV
added-field ion interaction -9.155945 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57704E+00 rms(broyden)= 0.57704E+00
rms(prec ) = 0.58232E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0699
8.9475 2.1893 1.4511 1.4511 0.9022 0.6799 0.6799 0.6086 0.3958 0.3214
0.3214 0.1059 0.2655 0.2655 0.2066 0.1991 0.1335 0.1335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.49472292
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406736.13203459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.77365991
PAW double counting = 61397.76993876 -59773.37710517
entropy T*S EENTRO = -0.02134423
eigenvalues EBANDS = -2264.11663407
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.56022114 eV
energy without entropy = -413.53887691 energy(sigma->0) = -413.55310640
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10345
total energy-change (2. order) :-0.4709074E+00 (-0.3894573E-02)
number of electron 674.0000010 magnetization 16.9138316
augmentation part 200.0065579 magnetization 13.3592970
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.242355 electrons x Angstroem
Tr[quadrupol] -14250.441965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001718 eV
added-field ion interaction -9.163780 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57042E+00 rms(broyden)= 0.57042E+00
rms(prec ) = 0.57644E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0774
9.3463 2.2042 1.4583 1.4583 0.9195 0.6827 0.6827 0.6096 0.4171 0.4171
0.3964 0.3208 0.3208 0.1059 0.2855 0.2627 0.2072 0.1967 0.1794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.48688529
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406730.59880523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.30086412
PAW double counting = 61381.37043942 -59756.91534656
entropy T*S EENTRO = -0.01783839
eigenvalues EBANDS = -2269.70590251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.03112856 eV
energy without entropy = -414.01329016 energy(sigma->0) = -414.02518243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11073
total energy-change (2. order) :-0.3321377E+00 (-0.5700114E-02)
number of electron 674.0000010 magnetization 13.2341771
augmentation part 200.0066166 magnetization 10.3763188
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.239646 electrons x Angstroem
Tr[quadrupol] -14250.269517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001680 eV
added-field ion interaction -9.061342 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56994E+00 rms(broyden)= 0.56993E+00
rms(prec ) = 0.57753E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1534
10.6521 2.2094 1.4684 1.4684 0.8757 0.8757 0.9665 0.6767 0.6767 0.6110
0.4218 0.1059 0.3226 0.3226 0.2967 0.2967 0.2537 0.2073 0.1912 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.58936085
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406721.75836571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.95357819
PAW double counting = 61360.58589031 -59736.09232077
entropy T*S EENTRO = -0.00857556
eigenvalues EBANDS = -2278.68140885
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.36326622 eV
energy without entropy = -414.35469066 energy(sigma->0) = -414.36040770
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12334
total energy-change (2. order) :-0.5174155E+00 (-0.1602939E-01)
number of electron 674.0000010 magnetization 8.9257736
augmentation part 200.0173992 magnetization 7.0787813
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.219376 electrons x Angstroem
Tr[quadrupol] -14249.927544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001408 eV
added-field ion interaction -8.294908 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49112E+00 rms(broyden)= 0.49112E+00
rms(prec ) = 0.49702E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2755
13.0380 2.1520 1.7217 1.7217 1.1360 1.1360 0.8556 0.6743 0.6743 0.5723
0.5723 0.1059 0.3784 0.3202 0.3202 0.3299 0.2555 0.2555 0.2073 0.1917
0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.35606710
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406703.80676017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.36691346
PAW double counting = 61337.78172993 -59713.37892770
entropy T*S EENTRO = 0.01204707
eigenvalues EBANDS = -2297.26032670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.88068170 eV
energy without entropy = -414.89272877 energy(sigma->0) = -414.88469739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12061
total energy-change (2. order) :-0.4513218E+00 (-0.1088940E-01)
number of electron 674.0000010 magnetization 7.0810806
augmentation part 200.0389685 magnetization 5.7194096
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.174116 electrons x Angstroem
Tr[quadrupol] -14249.260834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000887 eV
added-field ion interaction -5.025089 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35844E+00 rms(broyden)= 0.35843E+00
rms(prec ) = 0.36901E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3437
14.9566 2.0560 1.8090 1.8090 1.2891 1.2891 0.7015 0.7015 0.7126 0.6302
0.6302 0.4954 0.1059 0.3659 0.3205 0.3205 0.2986 0.2599 0.2451 0.2073
0.1917 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.62640767
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406674.39683982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.70155243
PAW double counting = 61354.36366994 -59730.40194508
entropy T*S EENTRO = 0.00969025
eigenvalues EBANDS = -2329.28311417
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.33200347 eV
energy without entropy = -415.34169372 energy(sigma->0) = -415.33523355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11127
total energy-change (2. order) :-0.3052151E+00 (-0.4831222E-02)
number of electron 674.0000010 magnetization 6.0545935
augmentation part 200.0642460 magnetization 5.0234706
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.156931 electrons x Angstroem
Tr[quadrupol] -14248.617415
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000720 eV
added-field ion interaction -4.060884 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34889E+00 rms(broyden)= 0.34889E+00
rms(prec ) = 0.37043E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4004
16.7288 1.8677 1.8677 1.9358 1.4723 1.4723 0.8021 0.8021 0.6577 0.6577
0.7000 0.5372 0.1059 0.3738 0.3207 0.3207 0.3059 0.2650 0.2530 0.2074
0.1913 0.1967 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.59077903
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406649.51689357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.19994940
PAW double counting = 61403.75524278 -59780.39444983
entropy T*S EENTRO = 0.00807166
eigenvalues EBANDS = -2354.32849334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.63721856 eV
energy without entropy = -415.64529022 energy(sigma->0) = -415.63990911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10808
total energy-change (2. order) :-0.4224101E+00 (-0.4153713E-02)
number of electron 674.0000010 magnetization 5.2175157
augmentation part 200.1079786 magnetization 4.2634166
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.143271 electrons x Angstroem
Tr[quadrupol] -14247.890159
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000601 eV
added-field ion interaction -2.852478 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23506E+00 rms(broyden)= 0.23506E+00
rms(prec ) = 0.25396E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5128
19.5520 2.0632 2.0632 1.7223 1.6999 1.6999 0.8887 0.8887 0.6598 0.6598
0.6456 0.6299 0.4535 0.1059 0.3701 0.3207 0.3207 0.3149 0.2582 0.2507
0.2072 0.1916 0.1667 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.79930446
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406620.70930304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.53693460
PAW double counting = 61465.12213614 -59842.48363659
entropy T*S EENTRO = 0.00641592
eigenvalues EBANDS = -2383.38005550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05962871 eV
energy without entropy = -416.06604462 energy(sigma->0) = -416.06176734
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10621
total energy-change (2. order) :-0.5383104E+00 (-0.3762560E-02)
number of electron 674.0000010 magnetization 4.5402526
augmentation part 200.1724247 magnetization 3.6733466
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.118551 electrons x Angstroem
Tr[quadrupol] -14247.036633
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000411 eV
added-field ion interaction -1.299169 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16067E+00 rms(broyden)= 0.16066E+00
rms(prec ) = 0.17466E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5588
21.1381 2.2508 2.2508 1.8661 1.8661 1.5138 0.9120 0.9120 0.6674 0.6674
0.6628 0.6628 0.5694 0.1059 0.3999 0.3208 0.3208 0.3316 0.3065 0.2594
0.2490 0.2072 0.1917 0.1668 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.35280258
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406586.77934522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.72946045
PAW double counting = 61523.82974708 -59901.98957669
entropy T*S EENTRO = 0.00581457
eigenvalues EBANDS = -2417.79541715
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59793908 eV
energy without entropy = -416.60375365 energy(sigma->0) = -416.59987727
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10362
total energy-change (2. order) :-0.3240076E+00 (-0.1777392E-02)
number of electron 674.0000010 magnetization 3.7168990
augmentation part 200.2026439 magnetization 2.9784326
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.066566 electrons x Angstroem
Tr[quadrupol] -14246.359204
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000130 eV
added-field ion interaction -3.112788 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13153E+00 rms(broyden)= 0.13153E+00
rms(prec ) = 0.13896E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5538
21.9085 2.2658 2.2658 1.9653 1.9653 1.4569 0.9209 0.9209 0.6786 0.6786
0.7088 0.7088 0.5772 0.4416 0.1059 0.3207 0.3207 0.3554 0.3132 0.2733
0.2585 0.2497 0.2072 0.1916 0.1668 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.53946569
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406567.51398614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.26945387
PAW double counting = 61539.75356319 -59918.20704466
entropy T*S EENTRO = 0.00480580
eigenvalues EBANDS = -2434.81677969
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92194664 eV
energy without entropy = -416.92675243 energy(sigma->0) = -416.92354857
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10422
total energy-change (2. order) :-0.1439757E+00 (-0.1125182E-02)
number of electron 674.0000010 magnetization 3.0000340
augmentation part 200.2239034 magnetization 2.4364621
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.032796 electrons x Angstroem
Tr[quadrupol] -14245.932946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction -2.022888 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10414E+00 rms(broyden)= 0.10413E+00
rms(prec ) = 0.11128E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5404
22.4192 2.4844 2.4844 1.8419 1.8419 1.4419 0.9241 0.9241 0.7890 0.7890
0.6755 0.6755 0.5703 0.5144 0.1059 0.3850 0.3209 0.3209 0.3252 0.3053
0.2589 0.2507 0.1917 0.2071 0.2055 0.1669 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.62946381
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406551.78061941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.01326839
PAW double counting = 61551.97610728 -59930.68133294
entropy T*S EENTRO = 0.00280784
eigenvalues EBANDS = -2451.27419263
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06592235 eV
energy without entropy = -417.06873019 energy(sigma->0) = -417.06685830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10482
total energy-change (2. order) :-0.8606879E-01 (-0.7551321E-03)
number of electron 674.0000010 magnetization 2.1153877
augmentation part 200.2379273 magnetization 1.7035881
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.020808 electrons x Angstroem
Tr[quadrupol] -14245.564474
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction -1.407641 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85009E-01 rms(broyden)= 0.85007E-01
rms(prec ) = 0.88168E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5251
22.7490 2.6284 2.6284 1.7363 1.7363 1.4891 1.0180 1.0180 0.8200 0.8200
0.6692 0.6692 0.5886 0.5886 0.4350 0.1059 0.3208 0.3208 0.3501 0.3089
0.2802 0.2590 0.2484 0.2072 0.1917 0.1668 0.1709 0.1765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.24472913
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406539.74625143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.84581054
PAW double counting = 61560.24583993 -59939.11852155
entropy T*S EENTRO = 0.00114095
eigenvalues EBANDS = -2463.67331402
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15199114 eV
energy without entropy = -417.15313209 energy(sigma->0) = -417.15237146
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10971
total energy-change (2. order) :-0.1022820E+00 (-0.8514027E-03)
number of electron 674.0000010 magnetization 1.5383088
augmentation part 200.2436422 magnetization 1.3115241
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.026467 electrons x Angstroem
Tr[quadrupol] -14245.016921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction -1.790433 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85730E-01 rms(broyden)= 0.85728E-01
rms(prec ) = 0.97900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5127
23.0174 2.7204 2.7204 1.8334 1.4402 1.4402 1.2037 1.2037 0.7863 0.7527
0.7527 0.6703 0.6703 0.5773 0.5773 0.1059 0.3977 0.3207 0.3207 0.3505
0.3112 0.2794 0.2589 0.2495 0.2072 0.1917 0.1724 0.1674 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.86192961
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406523.57303626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68125228
PAW double counting = 61558.62396429 -59937.51478419
entropy T*S EENTRO = -0.00083622
eigenvalues EBANDS = -2479.38133797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25427314 eV
energy without entropy = -417.25343692 energy(sigma->0) = -417.25399440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10998
total energy-change (2. order) :-0.5081835E-01 (-0.7429464E-03)
number of electron 674.0000010 magnetization 0.6720078
augmentation part 200.2373923 magnetization 0.5598215
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.025526 electrons x Angstroem
Tr[quadrupol] -14244.653870
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction -1.726744 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54660E-01 rms(broyden)= 0.54658E-01
rms(prec ) = 0.56711E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5271
23.6403 2.8347 2.8347 2.0716 1.4648 1.4648 1.4242 1.0404 1.0404 0.7929
0.7929 0.6724 0.6724 0.6253 0.5044 0.5044 0.1059 0.3694 0.3205 0.3205
0.3282 0.3089 0.2656 0.2574 0.2490 0.2072 0.1917 0.1723 0.1672 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.92561988
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406513.05523287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63245213
PAW double counting = 61541.88666960 -59920.53362285
entropy T*S EENTRO = -0.00054330
eigenvalues EBANDS = -2490.20900939
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30509149 eV
energy without entropy = -417.30454819 energy(sigma->0) = -417.30491039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11389
total energy-change (2. order) :-0.1165481E+00 (-0.9872784E-03)
number of electron 674.0000010 magnetization -0.2077856
augmentation part 200.2351506 magnetization -0.1483102
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.020204 electrons x Angstroem
Tr[quadrupol] -14244.205937
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction -1.306474 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53809E-01 rms(broyden)= 0.53807E-01
rms(prec ) = 0.58367E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5378
24.1483 2.9163 2.9163 2.1312 1.7237 1.6003 1.6003 1.0590 1.0590 0.8068
0.8068 0.6720 0.6720 0.6504 0.5475 0.5475 0.4217 0.1059 0.3206 0.3206
0.3578 0.3102 0.3102 0.2584 0.2527 0.2520 0.2072 0.1917 0.1722 0.1673
0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.34589774
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406498.51615395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49100244
PAW double counting = 61534.92264875 -59913.45257996
entropy T*S EENTRO = -0.00086912
eigenvalues EBANDS = -2505.26016083
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42163962 eV
energy without entropy = -417.42077050 energy(sigma->0) = -417.42134991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11801
total energy-change (2. order) :-0.9496639E-01 (-0.1362003E-02)
number of electron 674.0000010 magnetization -0.4050071
augmentation part 200.2352147 magnetization -0.1811839
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.032466 electrons x Angstroem
Tr[quadrupol] -14243.722566
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction -1.905673 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55758E-01 rms(broyden)= 0.55757E-01
rms(prec ) = 0.57640E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5470
24.3115 4.2209 2.3852 2.3852 1.5793 1.5793 1.6358 1.1942 1.1942 0.8298
0.8298 0.6699 0.6699 0.6288 0.5883 0.5883 0.4780 0.1059 0.3206 0.3206
0.3611 0.3611 0.3118 0.2902 0.2594 0.2498 0.2498 0.2072 0.1917 0.1722
0.1673 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.74667903
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406483.78336562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36359791
PAW double counting = 61535.68058204 -59914.17193729
entropy T*S EENTRO = -0.00024397
eigenvalues EBANDS = -2519.40049341
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51660601 eV
energy without entropy = -417.51636203 energy(sigma->0) = -417.51652468
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11298
total energy-change (2. order) :-0.6663820E-01 (-0.6209440E-03)
number of electron 674.0000010 magnetization -0.3675606
augmentation part 200.2338046 magnetization -0.1235234
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.047680 electrons x Angstroem
Tr[quadrupol] -14243.511499
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000067 eV
added-field ion interaction -2.514164 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56175E-01 rms(broyden)= 0.56174E-01
rms(prec ) = 0.59050E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5389
24.3225 4.8196 2.5127 2.5127 1.5154 1.5154 1.5788 1.3001 1.3001 0.8545
0.8545 0.6704 0.6704 0.6258 0.6258 0.5448 0.5448 0.1059 0.3998 0.3685
0.3206 0.3206 0.3088 0.3088 0.2595 0.2557 0.2499 0.2072 0.1917 0.2111
0.1722 0.1673 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.13815254
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406477.59590145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29999922
PAW double counting = 61534.51986973 -59912.95071929
entropy T*S EENTRO = 0.00016845
eigenvalues EBANDS = -2525.04338873
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58324421 eV
energy without entropy = -417.58341267 energy(sigma->0) = -417.58330036
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11481
total energy-change (2. order) :-0.5338018E-01 (-0.5392835E-03)
number of electron 674.0000010 magnetization -0.2212083
augmentation part 200.2301446 magnetization -0.0085506
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.060808 electrons x Angstroem
Tr[quadrupol] -14243.384976
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000108 eV
added-field ion interaction -3.024969 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40792E-01 rms(broyden)= 0.40791E-01
rms(prec ) = 0.42507E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5332
24.2887 5.3601 2.6214 2.6214 1.5219 1.5219 1.5290 1.3421 1.3421 0.8811
0.8811 0.6720 0.6720 0.6988 0.6988 0.5377 0.5084 0.5084 0.1059 0.3206
0.3206 0.3723 0.3597 0.3102 0.2941 0.2592 0.2505 0.2505 0.2072 0.1917
0.1673 0.1673 0.1722 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.62730650
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406474.48078548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26642270
PAW double counting = 61531.45298363 -59909.78991055
entropy T*S EENTRO = 0.00000024
eigenvalues EBANDS = -2527.76121675
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63662440 eV
energy without entropy = -417.63662464 energy(sigma->0) = -417.63662448
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11470
total energy-change (2. order) :-0.4800769E-01 (-0.4305254E-03)
number of electron 674.0000010 magnetization -0.1938960
augmentation part 200.2258466 magnetization -0.0391003
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.074082 electrons x Angstroem
Tr[quadrupol] -14243.314769
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000161 eV
added-field ion interaction -3.464226 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28587E-01 rms(broyden)= 0.28587E-01
rms(prec ) = 0.29878E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5403
24.4062 6.1727 2.6396 2.6396 1.4963 1.4963 1.5807 1.4130 1.4130 0.8481
0.8481 0.8440 0.8440 0.6722 0.6722 0.5926 0.5436 0.5436 0.4040 0.1059
0.3676 0.3206 0.3206 0.3125 0.3125 0.2738 0.2590 0.2489 0.2489 0.2072
0.1917 0.1722 0.1673 0.1673 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.18799698
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406473.11489961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24203033
PAW double counting = 61529.16071249 -59907.42086444
entropy T*S EENTRO = -0.00003676
eigenvalues EBANDS = -2528.78814638
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68463209 eV
energy without entropy = -417.68459532 energy(sigma->0) = -417.68461983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11646
total energy-change (2. order) :-0.5804661E-01 (-0.4347316E-03)
number of electron 674.0000010 magnetization -0.2319078
augmentation part 200.2252218 magnetization -0.1159183
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.089040 electrons x Angstroem
Tr[quadrupol] -14243.207912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000232 eV
added-field ion interaction -3.898064 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18836E-01 rms(broyden)= 0.18836E-01
rms(prec ) = 0.19935E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5866
24.6191 7.7665 2.7450 2.7450 1.7956 1.7956 1.5107 1.5107 1.1524 0.8846
0.8846 0.8625 0.8625 0.6715 0.6715 0.6629 0.6629 0.5511 0.5511 0.1059
0.3869 0.3650 0.3206 0.3206 0.3096 0.3096 0.2666 0.2590 0.2490 0.2475
0.2072 0.1917 0.1722 0.1673 0.1673 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.75408699
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406470.29303522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18461829
PAW double counting = 61532.50205845 -59910.78155852
entropy T*S EENTRO = -0.00025506
eigenvalues EBANDS = -2531.15716894
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74267869 eV
energy without entropy = -417.74242364 energy(sigma->0) = -417.74259367
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11645
total energy-change (2. order) :-0.7133902E-01 (-0.3257275E-03)
number of electron 674.0000010 magnetization -0.1765041
augmentation part 200.2269088 magnetization -0.0766946
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.099663 electrons x Angstroem
Tr[quadrupol] -14243.114949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000291 eV
added-field ion interaction -4.065740 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17889E-01 rms(broyden)= 0.17888E-01
rms(prec ) = 0.20748E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6128
24.6525 9.2081 2.8815 2.8815 1.8234 1.8234 1.5560 1.5560 1.1413 1.0322
0.9289 0.9289 0.8145 0.8145 0.6715 0.6715 0.6217 0.5281 0.5281 0.1059
0.4189 0.3206 0.3206 0.3713 0.3624 0.3087 0.3087 0.2658 0.2585 0.2488
0.2477 0.2072 0.1917 0.1722 0.1673 0.1673 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.58635280
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406467.37885652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10496866
PAW double counting = 61536.22349254 -59914.55700721
entropy T*S EENTRO = -0.00026075
eigenvalues EBANDS = -2533.84128254
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81401771 eV
energy without entropy = -417.81375696 energy(sigma->0) = -417.81393079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11524
total energy-change (2. order) :-0.8637404E-01 (-0.2220465E-03)
number of electron 674.0000010 magnetization -0.0789020
augmentation part 200.2278852 magnetization -0.0116909
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.108204 electrons x Angstroem
Tr[quadrupol] -14243.084703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000343 eV
added-field ion interaction -4.091350 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11564E-01 rms(broyden)= 0.11564E-01
rms(prec ) = 0.12177E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6400
24.5008 10.7036 3.0039 3.0039 2.2062 1.5814 1.5814 1.5083 1.5083 0.9908
0.9908 0.9792 0.8152 0.8152 0.6716 0.6716 0.6312 0.5638 0.5638 0.5183
0.1059 0.3862 0.3694 0.3206 0.3206 0.3135 0.3135 0.2938 0.2636 0.2581
0.2496 0.2465 0.2072 0.1917 0.1722 0.1673 0.1673 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.56069050
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406466.34621165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02317028
PAW double counting = 61537.09463581 -59915.44119303
entropy T*S EENTRO = -0.00027585
eigenvalues EBANDS = -2534.83978313
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.90039175 eV
energy without entropy = -417.90011590 energy(sigma->0) = -417.90029980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10961
total energy-change (2. order) :-0.3411360E-01 (-0.6700871E-04)
number of electron 674.0000010 magnetization -0.0441465
augmentation part 200.2288483 magnetization -0.0103957
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.114914 electrons x Angstroem
Tr[quadrupol] -14243.102281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000386 eV
added-field ion interaction -4.002189 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81929E-02 rms(broyden)= 0.81925E-02
rms(prec ) = 0.89484E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6347
24.4473 11.3723 3.0720 3.0720 2.3520 1.5828 1.5828 1.5453 1.5453 1.0237
1.0237 0.9621 0.8208 0.8208 0.6716 0.6716 0.6371 0.5674 0.5674 0.5022
0.4322 0.1059 0.3893 0.3608 0.3206 0.3206 0.3101 0.3101 0.2758 0.2632
0.2584 0.2489 0.2469 0.2072 0.1917 0.1722 0.1673 0.1673 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.64980755
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406466.65881143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99338930
PAW double counting = 61538.48731494 -59916.85584744
entropy T*S EENTRO = -0.00032183
eigenvalues EBANDS = -2534.59861174
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93450535 eV
energy without entropy = -417.93418351 energy(sigma->0) = -417.93439807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10101
total energy-change (2. order) :-0.6354786E-02 (-0.1802957E-04)
number of electron 674.0000010 magnetization -0.0237935
augmentation part 200.2298944 magnetization -0.0029818
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.119284 electrons x Angstroem
Tr[quadrupol] -14243.121002
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000416 eV
added-field ion interaction -3.798490 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41691E-02 rms(broyden)= 0.41687E-02
rms(prec ) = 0.44791E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6267
24.3976 11.7277 3.0841 3.0841 2.3975 1.6639 1.6639 1.5687 1.5687 1.0695
1.0114 1.0114 0.8234 0.8234 0.6717 0.6717 0.6658 0.6509 0.6509 0.5288
0.5288 0.1059 0.3925 0.3678 0.3206 0.3206 0.3353 0.3073 0.3073 0.2676
0.2590 0.2508 0.2508 0.2462 0.2072 0.1917 0.1722 0.1673 0.1673 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.85347725
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406466.85976898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98571057
PAW double counting = 61539.78730731 -59918.18269595
entropy T*S EENTRO = -0.00039466
eigenvalues EBANDS = -2534.57307099
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.94086013 eV
energy without entropy = -417.94046547 energy(sigma->0) = -417.94072858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8688
total energy-change (2. order) :-0.1027003E-02 (-0.7269666E-05)
number of electron 674.0000010 magnetization -0.0035147
augmentation part 200.2300546 magnetization 0.0101877
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.122209 electrons x Angstroem
Tr[quadrupol] -14243.148842
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000437 eV
added-field ion interaction -3.527011 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30998E-02 rms(broyden)= 0.30996E-02
rms(prec ) = 0.33735E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6122
24.3669 11.8858 3.0818 3.0818 2.4110 1.7651 1.7651 1.5586 1.5586 1.2110
1.0409 1.0409 0.8324 0.8324 0.6716 0.6716 0.6936 0.6936 0.6910 0.5357
0.5357 0.1059 0.3982 0.3982 0.3628 0.3206 0.3206 0.3169 0.3108 0.3029
0.2072 0.2652 0.2586 0.2503 0.2471 0.2447 0.1917 0.1722 0.1673 0.1673
0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.12493570
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406467.32431428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98620079
PAW double counting = 61539.50975482 -59917.90987740
entropy T*S EENTRO = -0.00038693
eigenvalues EBANDS = -2534.37677513
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.94188714 eV
energy without entropy = -417.94150020 energy(sigma->0) = -417.94175816
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8101
total energy-change (2. order) :-0.3026057E-03 (-0.4036278E-05)
number of electron 674.0000010 magnetization 0.0062868
augmentation part 200.2299113 magnetization 0.0129343
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.124949 electrons x Angstroem
Tr[quadrupol] -14243.199276
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000457 eV
added-field ion interaction -2.860489 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19304E-02 rms(broyden)= 0.19302E-02
rms(prec ) = 0.21222E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6029
24.3475 11.9596 3.1182 3.1182 2.4359 1.8503 1.8503 1.5524 1.5524 1.3030
1.0710 1.0710 0.8516 0.8516 0.8020 0.8020 0.6717 0.6717 0.6751 0.5448
0.5448 0.5354 0.1059 0.4014 0.3206 0.3206 0.3790 0.3601 0.3115 0.3115
0.2965 0.2072 0.2651 0.2588 0.2491 0.2476 0.2438 0.1917 0.1722 0.1673
0.1673 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.79143715
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406467.93438992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98813648
PAW double counting = 61538.92398357 -59917.32592677
entropy T*S EENTRO = -0.00041062
eigenvalues EBANDS = -2534.43359495
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.94218974 eV
energy without entropy = -417.94177912 energy(sigma->0) = -417.94205287
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7397
total energy-change (2. order) :-0.4024426E-03 (-0.1946312E-05)
number of electron 674.0000010 magnetization 0.0159843
augmentation part 200.2300067 magnetization 0.0188549
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.128779 electrons x Angstroem
Tr[quadrupol] -14242.965689
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000485 eV
added-field ion interaction -7.558936 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31567E-02 rms(broyden)= 0.31565E-02
rms(prec ) = 0.43409E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5845
24.3304 12.0105 2.9557 2.9557 2.4706 2.4706 1.5571 1.5571 1.4924 1.4924
1.0633 1.0633 0.9169 0.9169 0.8473 0.8473 0.6717 0.6717 0.6539 0.5699
0.5484 0.5484 0.4357 0.1059 0.3867 0.3713 0.3206 0.3206 0.3351 0.3073
0.3073 0.2956 0.2072 0.2647 0.2586 0.2497 0.2469 0.2436 0.1917 0.1722
0.1673 0.1673 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.09296244
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406468.35257578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98825388
PAW double counting = 61538.89139914 -59917.30007799
entropy T*S EENTRO = -0.00042813
eigenvalues EBANDS = -2529.31070108
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.94259218 eV
energy without entropy = -417.94216406 energy(sigma->0) = -417.94244948
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6941
total energy-change (2. order) :-0.2017814E-03 (-0.1214050E-05)
number of electron 674.0000010 magnetization 0.0146791
augmentation part 200.2297780 magnetization 0.0142400
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.133260 electrons x Angstroem
Tr[quadrupol] -14242.849003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000520 eV
added-field ion interaction -10.207538 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36062E-02 rms(broyden)= 0.36060E-02
rms(prec ) = 0.53120E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5809
24.3400 12.0558 2.9762 2.9762 2.6747 2.6747 1.5571 1.5571 1.5655 1.5655
1.2328 1.0561 1.0561 0.8366 0.8366 0.8407 0.6716 0.6716 0.6613 0.6613
0.5657 0.5448 0.5448 0.1059 0.3921 0.3921 0.3206 0.3206 0.3588 0.3198
0.3079 0.3079 0.2072 0.1917 0.2790 0.2646 0.2586 0.2492 0.2474 0.2429
0.1722 0.1673 0.1673 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.44432567
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406468.77232296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98996216
PAW double counting = 61538.39520140 -59916.80123995
entropy T*S EENTRO = -0.00042714
eigenvalues EBANDS = -2526.24686845
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.94279397 eV
energy without entropy = -417.94236682 energy(sigma->0) = -417.94265158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6532
total energy-change (2. order) :-0.2819094E-03 (-0.5918811E-06)
number of electron 674.0000010 magnetization 0.0085778
augmentation part 200.2297630 magnetization 0.0078470
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.134213 electrons x Angstroem
Tr[quadrupol] -14242.814830
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000527 eV
added-field ion interaction -11.081362 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13922E-02 rms(broyden)= 0.13917E-02
rms(prec ) = 0.15924E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6142
24.2592 12.0494 3.7700 2.4235 2.1762 2.1762 1.5186 1.5186 1.3826 1.3826
0.9778 0.8419 0.8419 0.7347 0.7347 0.6016 0.6016 0.5043 0.5043 0.5140
0.0629 0.3964 0.3964 0.3587 0.1721 0.1652 0.1673 0.1673 0.1917 0.2072
0.3206 0.3206 0.3076 0.2894 0.2683 0.2634 0.2577 0.2434 0.2496 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.57049394
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406469.01865599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99077099
PAW double counting = 61537.95514435 -59916.35762888
entropy T*S EENTRO = -0.00041322
eigenvalues EBANDS = -2525.13136237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.94307587 eV
energy without entropy = -417.94266265 energy(sigma->0) = -417.94293813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6669
total energy-change (2. order) :-0.3325667E-03 (-0.6627993E-06)
number of electron 674.0000010 magnetization 0.0074287
augmentation part 200.2300210 magnetization 0.0076415
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.134817 electrons x Angstroem
Tr[quadrupol] -14242.797773
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000532 eV
added-field ion interaction -11.533515 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89958E-03 rms(broyden)= 0.89922E-03
rms(prec ) = 0.99160E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5944
24.2606 12.0370 3.8397 2.5151 2.2267 2.2267 1.5123 1.5123 1.3959 1.3959
1.0091 0.8232 0.8232 0.7552 0.7552 0.5555 0.5555 0.6076 0.5867 0.5867
0.0522 0.4190 0.3980 0.3552 0.3552 0.1721 0.1652 0.1673 0.1673 0.1917
0.2072 0.3201 0.3105 0.2996 0.2816 0.2679 0.2636 0.2579 0.2432 0.2497
0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.11833670
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406469.16911387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98967885
PAW double counting = 61538.17434570 -59916.58284908
entropy T*S EENTRO = -0.00042111
eigenvalues EBANDS = -2524.52196094
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.94340844 eV
energy without entropy = -417.94298733 energy(sigma->0) = -417.94326807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5085
total energy-change (2. order) :-0.1507634E-03 (-0.1816442E-06)
number of electron 674.0000010 magnetization 0.0048237
augmentation part 200.2299129 magnetization 0.0052872
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.135127 electrons x Angstroem
Tr[quadrupol] -14242.799983
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000534 eV
added-field ion interaction -11.560060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80288E-03 rms(broyden)= 0.80257E-03
rms(prec ) = 0.99925E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5805
24.2798 12.0168 3.8993 2.6112 2.2247 2.2247 1.5097 1.5097 1.5236 1.2138
1.2138 0.8547 0.8547 0.7796 0.7796 0.6401 0.6401 0.6161 0.5723 0.5723
0.5165 0.0554 0.3960 0.3960 0.3580 0.3352 0.3196 0.1721 0.1652 0.1673
0.1673 0.1917 0.2072 0.3057 0.2908 0.2830 0.2654 0.2589 0.2434 0.2492
0.2468 0.2541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.09178916
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406469.36097391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99017518
PAW double counting = 61538.01852857 -59916.42620623
entropy T*S EENTRO = -0.00041972
eigenvalues EBANDS = -2524.30502756
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.94355921 eV
energy without entropy = -417.94313948 energy(sigma->0) = -417.94341930
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4438
total energy-change (2. order) :-0.2147316E-03 (-0.1014170E-06)
number of electron 674.0000010 magnetization 0.0006821
augmentation part 200.2298596 magnetization 0.0017446
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.135313 electrons x Angstroem
Tr[quadrupol] -14242.800175
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000536 eV
added-field ion interaction -11.575924 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67880E-03 rms(broyden)= 0.67845E-03
rms(prec ) = 0.89491E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5774
24.2980 11.9838 4.0471 2.8124 2.1112 2.1112 2.0743 1.5069 1.5069 1.2540
1.2540 0.9602 0.9602 0.7754 0.7754 0.6426 0.6426 0.6474 0.6474 0.5504
0.5504 0.0554 0.4230 0.3990 0.3677 0.3677 0.1721 0.1652 0.1673 0.1673
0.1917 0.2072 0.3218 0.3192 0.3065 0.2877 0.2803 0.2650 0.2587 0.2432
0.2492 0.2535 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.07592402
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406469.49841729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99045047
PAW double counting = 61537.93543222 -59916.34271747
entropy T*S EENTRO = -0.00041718
eigenvalues EBANDS = -2524.15260402
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.94377394 eV
energy without entropy = -417.94335676 energy(sigma->0) = -417.94363488
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5082
total energy-change (2. order) :-0.3269562E-03 (-0.1518895E-06)
number of electron 674.0000010 magnetization -0.0009176
augmentation part 200.2297925 magnetization 0.0008979
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.135385 electrons x Angstroem
Tr[quadrupol] -14242.819009
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000536 eV
added-field ion interaction -11.178206 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53288E-03 rms(broyden)= 0.53242E-03
rms(prec ) = 0.66920E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5774
24.2973 11.9632 4.3904 3.1746 2.2664 2.0854 2.0854 1.5242 1.5242 1.3268
1.3268 0.9386 0.9386 0.7784 0.7784 0.7266 0.7266 0.6330 0.6330 0.5489
0.5489 0.5310 0.0552 0.4004 0.4004 0.3612 0.3612 0.1721 0.1652 0.1673
0.1673 0.1917 0.2072 0.3198 0.3132 0.3056 0.2865 0.2740 0.2648 0.2582
0.2432 0.2506 0.2481 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.47364133
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406469.65727956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99068427
PAW double counting = 61537.87162473 -59916.27892303
entropy T*S EENTRO = -0.00041965
eigenvalues EBANDS = -2524.39200430
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.94410089 eV
energy without entropy = -417.94368125 energy(sigma->0) = -417.94396101
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4796
total energy-change (2. order) :-0.3547216E-03 (-0.2075991E-06)
number of electron 674.0000010 magnetization 0.0003995
augmentation part 200.2297277 magnetization 0.0021946
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.135431 electrons x Angstroem
Tr[quadrupol] -14242.857438
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000537 eV
added-field ion interaction -10.373836 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41978E-03 rms(broyden)= 0.41921E-03
rms(prec ) = 0.50600E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5469
20.9683 11.7518 4.2317 2.8906 2.1883 2.1883 1.5727 1.5727 1.5237 1.2144
0.9829 0.8050 0.8050 0.7419 0.7419 0.6208 0.5657 0.5657 0.0466 0.4900
0.4154 0.3997 0.3755 0.3552 0.1917 0.1719 0.1651 0.1673 0.1673 0.3236
0.3084 0.3084 0.2938 0.2298 0.2748 0.2640 0.2539 0.2456 0.2478 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.27801102
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406469.82035142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99089201
PAW double counting = 61537.86680260 -59916.27457819
entropy T*S EENTRO = -0.00041842
eigenvalues EBANDS = -2525.03338851
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.94445561 eV
energy without entropy = -417.94403719 energy(sigma->0) = -417.94431614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.2414688E-03 (-0.1044997E-06)
number of electron 674.0000010 magnetization 0.0002286
augmentation part 200.2297138 magnetization 0.0013454
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.135263 electrons x Angstroem
Tr[quadrupol] -14242.895520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000535 eV
added-field ion interaction -9.553786 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51520E-03 rms(broyden)= 0.51474E-03
rms(prec ) = 0.69912E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5430
21.0332 11.7449 4.2865 3.2941 2.2284 2.2284 1.5716 1.5716 1.5377 1.2750
1.0188 0.7929 0.7929 0.7898 0.7898 0.7059 0.5916 0.5916 0.5416 0.0462
0.4221 0.4221 0.3978 0.3709 0.1917 0.1719 0.1651 0.1673 0.1673 0.3523
0.3229 0.3082 0.3082 0.2968 0.2294 0.2770 0.2644 0.2538 0.2455 0.2478
0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.09806191
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406469.86997108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99074134
PAW double counting = 61537.94798464 -59916.35657568
entropy T*S EENTRO = -0.00041978
eigenvalues EBANDS = -2525.80309375
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.94469708 eV
energy without entropy = -417.94427731 energy(sigma->0) = -417.94455716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3573
total energy-change (2. order) :-0.1866437E-03 (-0.5811509E-07)
number of electron 674.0000010 magnetization 0.0000274
augmentation part 200.2296904 magnetization 0.0009438
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.135318 electrons x Angstroem
Tr[quadrupol] -14242.913459
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000536 eV
added-field ion interaction -9.153958 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27149E-03 rms(broyden)= 0.27061E-03
rms(prec ) = 0.30685E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5475
21.0027 11.7424 4.6898 3.6673 2.2456 2.2456 1.5572 1.5572 1.5854 1.4158
1.1644 0.9361 0.8141 0.8141 0.7692 0.7032 0.6325 0.5792 0.5792 0.0478
0.4578 0.4409 0.4072 0.3812 0.3723 0.1917 0.1719 0.1651 0.1673 0.1673
0.3366 0.3229 0.3072 0.3072 0.2286 0.2898 0.2663 0.2614 0.2614 0.2455
0.2475 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.49788923
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406469.92996832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99077022
PAW double counting = 61537.94819996 -59916.35702904
entropy T*S EENTRO = -0.00042064
eigenvalues EBANDS = -2526.14290046
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.94488373 eV
energy without entropy = -417.94446309 energy(sigma->0) = -417.94474351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3826
total energy-change (2. order) :-0.1809747E-03 (-0.6861300E-07)
number of electron 674.0000010 magnetization -0.0004756
augmentation part 200.2296715 magnetization 0.0002293
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.135216 electrons x Angstroem
Tr[quadrupol] -14242.951973
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000535 eV
added-field ion interaction -8.340189 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28636E-03 rms(broyden)= 0.28553E-03
rms(prec ) = 0.34676E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5576
20.9623 11.7428 5.4177 3.8819 2.3135 2.3135 1.5552 1.5552 1.7697 1.6002
1.2239 0.9617 0.8099 0.8099 0.7759 0.7050 0.7050 0.5858 0.5858 0.0440
0.5271 0.4255 0.4255 0.3940 0.1917 0.1651 0.1672 0.1672 0.1719 0.3737
0.3577 0.2285 0.3225 0.3155 0.2987 0.2987 0.2935 0.2684 0.2632 0.2584
0.2455 0.2475 0.2496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.31165940
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406469.99274574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99078555
PAW double counting = 61537.94365961 -59916.35268225
entropy T*S EENTRO = -0.00042070
eigenvalues EBANDS = -2526.89389587
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.94506470 eV
energy without entropy = -417.94464400 energy(sigma->0) = -417.94492447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3486
total energy-change (2. order) :-0.1356835E-03 (-0.5202678E-07)
number of electron 674.0000010 magnetization -0.0008400
augmentation part 200.2296686 magnetization -0.0001969
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.135095 electrons x Angstroem
Tr[quadrupol] -14242.990481
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000534 eV
added-field ion interaction -7.526557 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24156E-03 rms(broyden)= 0.24058E-03
rms(prec ) = 0.29514E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5595
20.9549 11.7330 6.0552 4.0070 2.4398 2.2714 1.9302 1.5567 1.5567 1.5858
1.2529 0.9378 0.8285 0.8285 0.8620 0.7704 0.7043 0.5916 0.5916 0.0418
0.5561 0.4589 0.4589 0.4097 0.3873 0.3737 0.1918 0.1719 0.1652 0.1672
0.1672 0.3446 0.2282 0.3224 0.3058 0.3058 0.2887 0.2849 0.2671 0.2615
0.2587 0.2455 0.2475 0.2496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.12529263
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406470.01907242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99072416
PAW double counting = 61537.93823127 -59916.34730951
entropy T*S EENTRO = -0.00042259
eigenvalues EBANDS = -2527.68121923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.94520039 eV
energy without entropy = -417.94477779 energy(sigma->0) = -417.94505952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) :-0.7703181E-04 (-0.3967411E-07)
number of electron 674.0000010 magnetization -0.0016660
augmentation part 200.2296613 magnetization -0.0010560
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.135012 electrons x Angstroem
Tr[quadrupol] -14243.029597
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000533 eV
added-field ion interaction -6.716281 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14875E-03 rms(broyden)= 0.14715E-03
rms(prec ) = 0.16710E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2957
12.0603 6.6993 6.6993 3.5976 2.4493 2.1888 1.8416 1.4850 1.4850 0.9772
0.9772 0.8463 0.8229 0.8229 0.7183 0.7183 0.5594 0.5594 0.5444 0.5262
0.0559 0.4071 0.1719 0.1650 0.1672 0.1672 0.3810 0.3664 0.3371 0.3242
0.3129 0.3129 0.2941 0.2766 0.2428 0.2449 0.2449 0.2643 0.2605 0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.93556889
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406470.02232933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99067628
PAW double counting = 61537.92523854 -59916.33419796
entropy T*S EENTRO = -0.00042243
eigenvalues EBANDS = -2528.48838672
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.94527742 eV
energy without entropy = -417.94485498 energy(sigma->0) = -417.94513661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3436
total energy-change (2. order) :-0.5301717E-04 (-0.5325058E-07)
number of electron 674.0000010 magnetization -0.0013584
augmentation part 200.2296664 magnetization -0.0006880
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.134979 electrons x Angstroem
Tr[quadrupol] -14243.069118
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000533 eV
added-field ion interaction -5.909194 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11621E-03 rms(broyden)= 0.11416E-03
rms(prec ) = 0.12660E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3080
12.1029 7.1169 7.1169 3.6109 2.5011 2.1711 1.8496 1.5611 1.5611 1.0417
1.0417 0.8509 0.8509 0.8243 0.8243 0.7012 0.6224 0.5594 0.5594 0.5244
0.0574 0.4210 0.4052 0.1719 0.1650 0.1672 0.1672 0.3750 0.3609 0.3286
0.3218 0.3111 0.3111 0.2923 0.2740 0.2428 0.2448 0.2448 0.2643 0.2581
0.2528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.74265625
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406470.01937752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99060778
PAW double counting = 61537.90300848 -59916.31179437
entropy T*S EENTRO = -0.00042213
eigenvalues EBANDS = -2529.29858423
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.94533043 eV
energy without entropy = -417.94490830 energy(sigma->0) = -417.94518972
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2839
total energy-change (2. order) :-0.2053683E-04 (-0.2092675E-07)
number of electron 674.0000010 magnetization -0.0005447
augmentation part 200.2296632 magnetization -0.0000428
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.135001 electrons x Angstroem
Tr[quadrupol] -14243.109249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000533 eV
added-field ion interaction -5.104565 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78262E-04 rms(broyden)= 0.75180E-04
rms(prec ) = 0.83433E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3157
12.1570 8.4339 6.3809 3.6062 2.5449 2.0666 2.0666 1.7827 1.4944 1.0416
1.0416 0.9320 0.9320 0.8370 0.8370 0.0531 0.6912 0.6603 0.5943 0.5580
0.5580 0.5253 0.4087 0.1719 0.1650 0.1672 0.1672 0.3775 0.3612 0.2419
0.2442 0.2442 0.2477 0.2563 0.2639 0.2766 0.3306 0.3238 0.3008 0.3008
0.3043 0.3106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.54728489
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406470.01781827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99059828
PAW double counting = 61537.90128119 -59916.31000126
entropy T*S EENTRO = -0.00042244
eigenvalues EBANDS = -2530.10484867
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.94535097 eV
energy without entropy = -417.94492853 energy(sigma->0) = -417.94521016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2678
total energy-change (2. order) :-0.1089766E-04 (-0.1567475E-07)
number of electron 674.0000010 magnetization -0.0005097
augmentation part 200.2296505 magnetization -0.0002638
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.135038 electrons x Angstroem
Tr[quadrupol] -14243.149748
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000533 eV
added-field ion interaction -4.300178 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68846E-04 rms(broyden)= 0.65325E-04
rms(prec ) = 0.83975E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3238
12.2403 9.1091 6.2803 3.6190 2.6334 2.1347 2.1347 1.8203 1.4752 1.0849
1.0849 1.0578 0.9045 0.9045 0.7592 0.7592 0.6883 0.0500 0.6196 0.5599
0.5599 0.5254 0.5254 0.4086 0.3762 0.1650 0.1673 0.1673 0.1719 0.3527
0.3255 0.3255 0.3117 0.3117 0.2960 0.2778 0.2287 0.2643 0.2580 0.2442
0.2472 0.2472 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.35167128
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406470.01969455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99061515
PAW double counting = 61537.90799782 -59916.31668533
entropy T*S EENTRO = -0.00042270
eigenvalues EBANDS = -2530.90741886
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.94536187 eV
energy without entropy = -417.94493917 energy(sigma->0) = -417.94522097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2702
total energy-change (2. order) :-0.8681483E-05 (-0.1820015E-07)
number of electron 674.0000010 magnetization -0.0005097
augmentation part 200.2296505 magnetization -0.0002638
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.135037 electrons x Angstroem
Tr[quadrupol] -14243.169885
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000533 eV
added-field ion interaction -3.897233 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.75461676
Ewald energy TEWEN = 356555.09794200
-Hartree energ DENC = -406470.01126256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99057429
PAW double counting = 61537.91434861 -59916.32305339
entropy T*S EENTRO = -0.00042215
eigenvalues EBANDS = -2531.31874742
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.94537055 eV
energy without entropy = -417.94494840 energy(sigma->0) = -417.94522983
--------------------------------------------------------------------------------------------------------
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 -73.8288 2 -73.8312 3 -73.8381 4 -73.8434 5 -73.8153
6 -73.8119 7 -73.8203 8 -73.8188 9 -73.8504 10 -73.8260
11 -73.8445 12 -73.8207 13 -73.8371 14 -73.8425 15 -73.8452
16 -73.8273 17 -74.3574 18 -74.3596 19 -74.3416 20 -74.3302
21 -74.3613 22 -74.3550 23 -74.3408 24 -74.3568 25 -74.3273
26 -74.3528 27 -74.3502 28 -74.3571 29 -74.3651 30 -74.3647
31 -74.3591 32 -74.3264 33 -74.3538 34 -74.3450 35 -74.3555
36 -74.3572 37 -74.3554 38 -74.3465 39 -74.3495 40 -74.3582
41 -74.3296 42 -74.3428 43 -74.3391 44 -74.3274 45 -74.3219
46 -74.3466 47 -74.3700 48 -74.3472 49 -73.8335 50 -73.8504
51 -73.8519 52 -73.8640 53 -74.2108 54 -73.8109 55 -73.8406
56 -73.8580 57 -73.8639 58 -73.8396 59 -73.8466 60 -73.8327
61 -73.8617 62 -73.8252 63 -73.8099 64 -73.8590 65 -40.2963
66 -40.1046 67 -39.5820 68 -40.6773 69 -77.0083 70 -77.1758
71 -77.0416 72 -75.8996 73 -95.1472
E-fermi : -0.1868 XC(G=0): -5.1109 alpha+bet : -5.3896
Fermi energy: -0.1868323179
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5565 1.00000
2 -21.5723 1.00000
3 -21.2387 1.00000
4 -20.5065 1.00000
5 -12.7999 1.00000
6 -9.9031 1.00000
7 -9.7753 1.00000
8 -9.4439 1.00000
9 -8.4323 1.00000
10 -7.9629 1.00000
11 -7.9382 1.00000
12 -7.9367 1.00000
13 -7.9338 1.00000
14 -7.9309 1.00000
15 -7.9284 1.00000
16 -7.7599 1.00000
17 -7.3064 1.00000
18 -7.2549 1.00000
19 -7.1859 1.00000
20 -7.0112 1.00000
21 -7.0058 1.00000
22 -7.0010 1.00000
23 -6.9473 1.00000
24 -6.8645 1.00000
25 -6.8620 1.00000
26 -6.8606 1.00000
27 -6.8503 1.00000
28 -6.8479 1.00000
29 -6.8444 1.00000
30 -6.8421 1.00000
31 -6.8350 1.00000
32 -6.6358 1.00000
33 -6.3999 1.00000
34 -6.3970 1.00000
35 -6.3824 1.00000
36 -6.1100 1.00000
37 -6.1075 1.00000
38 -6.1023 1.00000
39 -6.1002 1.00000
40 -6.0983 1.00000
41 -6.0964 1.00000
42 -6.0948 1.00000
43 -6.0926 1.00000
44 -6.0893 1.00000
45 -6.0863 1.00000
46 -6.0835 1.00000
47 -6.0814 1.00000
48 -6.0796 1.00000
49 -6.0756 1.00000
50 -6.0714 1.00000
51 -6.0041 1.00000
52 -6.0004 1.00000
53 -5.9962 1.00000
54 -5.9365 1.00000
55 -5.9320 1.00000
56 -5.9250 1.00000
57 -5.9242 1.00000
58 -5.9206 1.00000
59 -5.9101 1.00000
60 -5.7579 1.00000
61 -5.7537 1.00000
62 -5.7485 1.00000
63 -5.7402 1.00000
64 -5.7309 1.00000
65 -5.7196 1.00000
66 -5.6176 1.00000
67 -5.6133 1.00000
68 -5.6102 1.00000
69 -5.6084 1.00000
70 -5.6017 1.00000
71 -5.5996 1.00000
72 -5.5133 1.00000
73 -5.2798 1.00000
74 -5.2650 1.00000
75 -5.2625 1.00000
76 -5.2613 1.00000
77 -5.2571 1.00000
78 -5.2511 1.00000
79 -5.2075 1.00000
80 -5.1715 1.00000
81 -5.1660 1.00000
82 -5.1362 1.00000
83 -5.1079 1.00000
84 -5.1059 1.00000
85 -5.0990 1.00000
86 -5.0957 1.00000
87 -5.0908 1.00000
88 -5.0733 1.00000
89 -5.0633 1.00000
90 -5.0593 1.00000
91 -5.0585 1.00000
92 -5.0564 1.00000
93 -5.0514 1.00000
94 -5.0469 1.00000
95 -4.7390 1.00000
96 -4.6660 1.00000
97 -4.6535 1.00000
98 -4.6531 1.00000
99 -4.6420 1.00000
100 -4.6360 1.00000
101 -4.6182 1.00000
102 -4.6012 1.00000
103 -4.6005 1.00000
104 -4.5980 1.00000
105 -4.5943 1.00000
106 -4.5914 1.00000
107 -4.5880 1.00000
108 -4.5855 1.00000
109 -4.5826 1.00000
110 -4.5809 1.00000
111 -4.5762 1.00000
112 -4.5695 1.00000
113 -4.5119 1.00000
114 -4.4603 1.00000
115 -4.4574 1.00000
116 -4.4553 1.00000
117 -4.4515 1.00000
118 -4.4475 1.00000
119 -4.3553 1.00000
120 -4.1873 1.00000
121 -4.1820 1.00000
122 -4.1790 1.00000
123 -4.1705 1.00000
124 -4.1672 1.00000
125 -4.1614 1.00000
126 -4.1591 1.00000
127 -4.1546 1.00000
128 -4.1426 1.00000
129 -4.0995 1.00000
130 -4.0901 1.00000
131 -4.0728 1.00000
132 -4.0442 1.00000
133 -4.0230 1.00000
134 -4.0131 1.00000
135 -4.0108 1.00000
136 -4.0031 1.00000
137 -4.0022 1.00000
138 -3.9893 1.00000
139 -3.9092 1.00000
140 -3.8828 1.00000
141 -3.8737 1.00000
142 -3.8729 1.00000
143 -3.8684 1.00000
144 -3.8612 1.00000
145 -3.8436 1.00000
146 -3.8426 1.00000
147 -3.8404 1.00000
148 -3.8356 1.00000
149 -3.7618 1.00000
150 -3.7300 1.00000
151 -3.7280 1.00000
152 -3.6444 1.00000
153 -3.6405 1.00000
154 -3.6378 1.00000
155 -3.6351 1.00000
156 -3.6234 1.00000
157 -3.6036 1.00000
158 -3.5367 1.00000
159 -3.5236 1.00000
160 -3.5203 1.00000
161 -3.3993 1.00000
162 -3.3891 1.00000
163 -3.3844 1.00000
164 -3.3813 1.00000
165 -3.3751 1.00000
166 -3.3715 1.00000
167 -3.3041 1.00000
168 -3.2851 1.00000
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spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.80652
E6 (eV) : -20.0005
E8 (eV) : -17.8061
% 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 391989.81339391822.28494************ -253.32526 -164.29309 119.31035
Hartree402316.66046402147.39065************ -209.03743 -138.78110 87.17685
E(xc) -2991.35556 -2991.24559 -3009.56693 -0.14520 -0.15884 0.11159
Local ************************813097.25820 459.52321 307.14912 -200.86985
n-local 304.14672 300.50441 241.89663 0.61122 1.76356 2.04543
augment 3337.56733 3339.00306 3448.86705 -0.31420 -1.29994 -0.89429
Kinetic 9877.59441 9863.11190 10142.90223 2.38154 -3.51971 -6.40294
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.78052 -39.72647 -26.91388 0.02790 0.01933 -0.01052
-------------------------------------------------------------------------------------
Total -69.17207 -67.80094 -3.28841 -0.27822 0.87933 0.46661
in kB -35.83508 -35.12476 -1.70359 -0.14413 0.45554 0.24173
external pressure = -24.22 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)
-----------------------------------------------------------------------------------
10.96188 6.34764 0.04425 0.000901 0.003174 -0.001611
9.57772 8.75050 0.04271 0.002303 0.000600 0.002824
8.19203 6.34994 0.06014 0.001909 0.002266 0.010087
6.80583 8.74863 0.06103 0.003903 0.002821 0.007315
12.34654 3.94731 0.04019 0.000859 0.002902 -0.007848
10.96359 1.54834 0.04509 -0.001050 0.001019 -0.003908
9.57867 3.94852 0.04885 0.001314 0.000860 0.001037
2.64739 1.54842 0.03507 0.000586 -0.000137 -0.003694
15.12248 8.74943 0.06206 -0.002807 0.001280 0.006325
13.73425 6.35043 0.04959 0.001697 -0.000324 0.001367
12.34777 8.74966 0.05025 0.000098 0.001043 -0.001621
5.42151 6.34986 0.06019 0.000218 0.003594 0.011269
8.19272 1.54822 0.04743 0.002605 0.000495 0.001361
6.80827 3.94896 0.05844 0.000003 0.001786 -0.002078
5.41992 1.54694 0.04954 0.000941 0.002490 -0.007087
4.03443 3.94729 0.04700 -0.000771 0.004533 -0.009974
12.34743 7.14487 2.34113 -0.000695 -0.004387 -0.003819
10.95875 4.74211 2.34427 0.006051 -0.005938 -0.011059
9.57523 7.14930 2.34481 0.000911 -0.003897 -0.001533
13.73359 4.74471 2.33274 -0.006175 -0.010329 -0.013712
10.96136 9.54415 2.34629 0.002104 0.004581 -0.011188
4.03255 2.34247 2.33648 -0.001102 0.002935 -0.016299
8.19284 9.54496 2.33978 -0.001822 0.001264 -0.003907
12.34392 2.33740 2.33484 0.004015 0.003763 -0.006308
8.18676 4.74870 2.35745 -0.005260 -0.007796 -0.004645
6.79966 7.14169 2.37234 0.000788 -0.006594 -0.008504
5.41858 4.74548 2.35320 -0.005438 -0.015618 -0.009418
15.12356 7.14198 2.36167 -0.007485 -0.004742 -0.006236
9.57758 2.34037 2.34440 -0.006766 -0.001224 0.000143
13.73223 9.54293 2.34773 -0.001723 -0.006186 -0.000747
6.80522 2.34261 2.34564 -0.008683 0.001014 -0.005307
16.50672 9.53223 2.36056 -0.004890 -0.002047 -0.003126
5.42119 3.13019 4.59786 -0.005356 -0.008384 0.013901
4.02563 5.53040 4.60206 0.008875 0.001696 0.040369
2.62856 3.13082 4.57915 0.001618 -0.006539 0.012898
12.33736 5.53073 4.58960 0.000588 -0.007166 0.008975
6.80936 0.74035 4.60339 -0.006257 -0.010340 0.015124
10.95970 7.93507 4.60080 -0.007571 -0.006703 0.014973
4.02823 0.73757 4.59816 -0.004867 -0.009630 0.006135
13.73007 7.94212 4.60401 -0.001428 -0.011978 0.016863
9.57143 5.53326 4.60893 -0.008256 -0.005616 0.011701
8.19855 3.13846 4.60580 -0.019115 -0.006926 0.017373
6.79491 5.53459 4.63372 -0.012339 0.004517 0.050235
10.95349 3.13391 4.61025 0.003181 -0.012546 0.004625
8.18983 7.93948 4.60974 -0.005731 -0.017189 0.028966
1.25319 0.73050 4.60108 -0.009228 -0.000634 0.009811
5.41624 7.91595 4.65561 -0.003745 -0.020290 0.028715
9.57922 0.73541 4.60365 -0.005760 -0.012525 0.017873
6.81143 3.89275 6.90570 -0.014520 0.010330 -0.015837
5.41429 1.51418 6.90399 -0.009433 -0.007729 -0.030888
4.00412 3.88533 6.85519 0.011893 0.017210 -0.004169
8.18960 1.52431 6.91746 -0.013638 -0.016586 -0.012687
5.40465 6.29959 6.94696 -0.007049 0.009394 0.031942
15.10362 8.74249 6.90980 -0.000250 -0.019414 -0.019516
13.69557 6.32860 6.87020 0.014483 -0.018688 -0.010111
12.33785 8.73238 6.90344 -0.005763 -0.014944 -0.015936
2.63548 1.51760 6.90041 -0.002678 -0.001026 -0.025127
12.33224 3.92369 6.90452 0.000465 -0.011570 -0.033883
10.95639 1.52879 6.91249 -0.006355 -0.016083 -0.008174
9.57262 3.92449 6.94115 -0.007068 -0.008699 -0.038651
9.56986 8.72511 6.90466 -0.007617 -0.012132 -0.013710
8.20037 6.32356 6.91861 -0.013856 -0.008155 -0.034008
6.80867 8.73544 6.91717 -0.009768 -0.020402 -0.011857
10.94994 6.32712 6.90823 -0.000448 -0.012704 -0.019537
8.77096 3.19030 9.23959 -0.006142 -0.134823 -0.442757
8.33086 5.65938 9.06568 -0.017608 0.010319 -0.472256
5.60454 5.16560 9.46202 0.183530 -0.134777 0.122078
5.39649 6.73025 9.57559 -0.034617 -0.036528 -0.035196
8.34311 5.72730 10.06635 0.091953 0.077703 0.575427
5.07494 5.94072 9.09506 -0.077628 0.524371 0.113442
8.83658 3.25621 10.22889 -0.086855 0.117831 0.283327
6.45990 4.09956 10.30952 0.837441 0.037713 0.112771
7.84691 4.38877 10.81606 -0.719622 -0.173561 -0.191324
-----------------------------------------------------------------------------------
total drift: 0.000071 -0.000451 -0.002315
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.7518869050 eV
energy without entropy= -455.7514647542 energy(sigma->0) = -455.75174619
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.374 0.213 7.203 7.791
2 0.375 0.213 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.791
5 0.374 0.213 7.205 7.792
6 0.375 0.213 7.205 7.793
7 0.375 0.213 7.204 7.792
8 0.374 0.213 7.204 7.791
9 0.376 0.214 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.201 7.791
12 0.376 0.213 7.202 7.792
13 0.375 0.213 7.203 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.374 0.213 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.365 0.272 7.196 7.833
19 0.365 0.272 7.198 7.835
20 0.365 0.273 7.200 7.838
21 0.366 0.273 7.197 7.835
22 0.365 0.273 7.197 7.835
23 0.365 0.273 7.198 7.836
24 0.365 0.273 7.196 7.833
25 0.365 0.272 7.200 7.836
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 7.835
32 0.365 0.272 7.201 7.837
33 0.366 0.273 7.198 7.837
34 0.366 0.274 7.199 7.838
35 0.366 0.273 7.198 7.838
36 0.366 0.273 7.197 7.836
37 0.365 0.272 7.198 7.835
38 0.365 0.272 7.198 7.834
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 7.836
42 0.365 0.272 7.198 7.835
43 0.365 0.273 7.197 7.835
44 0.365 0.272 7.200 7.837
45 0.365 0.271 7.202 7.837
46 0.365 0.272 7.198 7.835
47 0.366 0.274 7.192 7.831
48 0.365 0.272 7.198 7.836
49 0.373 0.215 7.215 7.803
50 0.376 0.215 7.202 7.793
51 0.376 0.214 7.213 7.803
52 0.377 0.218 7.202 7.797
53 0.356 0.243 7.164 7.763
54 0.374 0.212 7.210 7.796
55 0.374 0.212 7.211 7.797
56 0.376 0.216 7.201 7.793
57 0.376 0.216 7.200 7.793
58 0.375 0.214 7.203 7.792
59 0.376 0.215 7.201 7.792
60 0.378 0.219 7.209 7.806
61 0.376 0.216 7.200 7.792
62 0.381 0.221 7.217 7.819
63 0.374 0.212 7.209 7.795
64 0.376 0.216 7.201 7.793
65 1.136 0.637 0.338 2.111
66 1.134 0.656 0.331 2.121
67 1.124 0.724 0.338 2.186
68 1.168 0.615 0.348 2.132
69 0.151 0.635 0.000 0.785
70 0.147 0.641 0.000 0.787
71 0.151 0.634 0.000 0.785
72 0.152 0.627 0.000 0.780
73 0.518 0.670 0.097 1.286
--------------------------------------------------
tot 29.36 21.45 462.28 513.09
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): 5293.188
User time (sec): 4121.229
System time (sec): 1171.960
Elapsed time (sec): 5303.662
Maximum memory used (kb): 219448.
Average memory used (kb): N/A
Minor page faults: 186489
Major page faults: 0
Voluntary context switches: 2734