iterations/neb0_image05_iter44_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 07:53:07
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.658 0.661 0.002- 7 2.77 3 2.77 5 2.77 10 2.77 11 2.77 2 2.77 17 2.80 19 2.80
18 2.80
2 0.408 0.911 0.002- 15 2.77 11 2.77 8 2.77 4 2.77 3 2.77 1 2.77 23 2.80 21 2.80
19 2.80
3 0.408 0.661 0.002- 1 2.77 12 2.77 4 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 2.79 32 2.80
26 2.81
5 0.908 0.411 0.002- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.80 24 2.80
18 2.80
6 0.908 0.161 0.002- 5 2.77 7 2.77 8 2.77 13 2.77 9 2.77 4 2.77 24 2.79 29 2.80
32 2.82
7 0.658 0.411 0.002- 5 2.77 1 2.77 6 2.77 14 2.77 13 2.77 3 2.77 18 2.79 29 2.80
25 2.81
8 0.158 0.161 0.001- 16 2.77 6 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 13 2.77 10 2.77 11 2.77 30 2.79 32 2.80
28 2.80
10 0.908 0.661 0.002- 11 2.77 1 2.77 9 2.77 12 2.77 5 2.77 16 2.77 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 30 2.80 17 2.80
21 2.80
12 0.158 0.661 0.002- 4 2.77 3 2.77 9 2.77 14 2.77 16 2.77 10 2.77 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 15 2.77 11 2.77 29 2.80 31 2.80
30 2.80
14 0.408 0.411 0.002- 7 2.77 13 2.77 3 2.77 12 2.77 16 2.77 15 2.77 31 2.79 25 2.80
27 2.80
15 0.408 0.161 0.002- 2 2.77 11 2.77 16 2.77 8 2.77 13 2.77 14 2.77 22 2.79 31 2.80
21 2.80
16 0.158 0.411 0.002- 8 2.77 15 2.77 14 2.77 12 2.77 5 2.77 10 2.77 20 2.79 22 2.80
27 2.80
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 2.77
28 2.78 10 2.79 11 2.80 1 2.80
18 0.741 0.494 0.081- 36 2.75 41 2.77 29 2.77 25 2.77 17 2.77 24 2.77 20 2.77 19 2.78
44 2.78 7 2.79 5 2.80 1 2.80
19 0.491 0.745 0.081- 38 2.76 23 2.77 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 27 2.77 17 2.77 22 2.77 18 2.77
24 2.78 16 2.79 10 2.79 5 2.80
21 0.492 0.994 0.081- 39 2.76 19 2.77 37 2.77 23 2.77 38 2.77 17 2.77 30 2.77 22 2.77
31 2.77 11 2.80 15 2.80 2 2.80
22 0.242 0.244 0.081- 35 2.76 33 2.77 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 24 2.77 22 2.77 46 2.77 32 2.77 26 2.78
45 2.78 4 2.79 2 2.80 8 2.81
24 0.992 0.244 0.080- 35 2.75 29 2.77 23 2.77 18 2.77 22 2.78 46 2.78 32 2.78 20 2.78
44 2.78 6 2.79 8 2.80 5 2.80
25 0.491 0.495 0.081- 41 2.76 42 2.77 26 2.77 27 2.77 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 2.78 19 2.78 23 2.78
47 2.78 12 2.81 3 2.81 4 2.81
27 0.242 0.494 0.081- 34 2.76 26 2.77 33 2.77 28 2.77 25 2.77 20 2.77 31 2.77 22 2.77
43 2.78 14 2.80 12 2.80 16 2.80
28 0.992 0.744 0.081- 40 2.76 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 2.80 10 2.81
29 0.742 0.244 0.081- 42 2.77 44 2.77 24 2.77 48 2.77 18 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 2.80
31 0.492 0.244 0.081- 33 2.76 37 2.77 42 2.77 22 2.77 30 2.77 21 2.77 29 2.77 27 2.77
25 2.77 14 2.79 15 2.80 13 2.80
32 0.992 0.993 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 24 2.78 29 2.78
9 2.80 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 43 2.77 39 2.77 51 2.77 42 2.78
34 2.78 35 2.79 49 2.80 50 2.81
34 0.075 0.576 0.158- 27 2.76 47 2.76 28 2.76 20 2.77 43 2.77 36 2.77 35 2.78 33 2.78
40 2.78 55 2.79 51 2.79 53 2.82
35 0.074 0.326 0.158- 24 2.75 22 2.76 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 2.82
36 0.825 0.576 0.158- 18 2.75 20 2.77 41 2.77 35 2.77 44 2.77 17 2.77 38 2.77 55 2.77
34 2.77 40 2.78 64 2.81 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 39 2.78
38 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- 21 2.76 23 2.76 45 2.77 33 2.77 22 2.77 35 2.77 46 2.77 38 2.78
37 2.78 50 2.80 57 2.80 61 2.81
40 0.825 0.827 0.158- 28 2.76 30 2.77 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 2.76 41 2.76 25 2.77 29 2.77 31 2.77 48 2.77 37 2.77 33 2.78
43 2.78 49 2.79 52 2.82 60 2.82
43 0.325 0.577 0.160- 47 2.75 33 2.77 34 2.77 26 2.78 41 2.78 42 2.78 27 2.78 45 2.78
25 2.78 62 2.80 49 2.80 53 2.80
44 0.825 0.327 0.159- 42 2.76 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 19 2.77 39 2.77 38 2.77 46 2.77 47 2.77 41 2.77 43 2.78
23 2.78 61 2.79 63 2.80 62 2.82
46 0.075 0.076 0.158- 32 2.75 48 2.76 35 2.77 45 2.77 23 2.77 44 2.77 39 2.77 24 2.78
47 2.78 57 2.80 59 2.81 63 2.81
47 0.076 0.825 0.160- 43 2.75 34 2.76 45 2.77 40 2.77 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 29 2.77 37 2.77 40 2.77 42 2.77
47 2.79 54 2.80 59 2.80 52 2.81
49 0.412 0.406 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 51 2.76 49 2.76 61 2.77 52 2.77 57 2.78 37 2.80 39 2.80
33 2.81
51 0.159 0.405 0.236- 57 2.74 50 2.76 58 2.76 35 2.76 33 2.77 53 2.79 34 2.79 49 2.81
55 2.81
52 0.659 0.159 0.238- 49 2.74 54 2.75 59 2.77 60 2.77 56 2.77 50 2.77 37 2.81 48 2.81
42 2.82
53 0.159 0.656 0.239- 68 2.64 67 2.76 49 2.79 51 2.79 55 2.79 62 2.80 47 2.80 43 2.80
54 2.81 63 2.81 34 2.82
54 0.907 0.911 0.238- 52 2.75 59 2.77 56 2.77 47 2.78 63 2.79 55 2.79 40 2.80 48 2.80
53 2.81
55 0.906 0.659 0.237- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.78 34 2.79 54 2.79 53 2.79
51 2.81
56 0.658 0.910 0.238- 50 2.75 55 2.76 54 2.77 61 2.77 52 2.77 64 2.78 38 2.80 40 2.80
37 2.81
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 2.82
58 0.908 0.409 0.238- 51 2.76 60 2.76 59 2.76 55 2.77 64 2.77 57 2.78 44 2.79 36 2.82
35 2.82
59 0.909 0.159 0.238- 58 2.76 54 2.77 60 2.77 57 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 62 2.76 50 2.77 64 2.77 56 2.77 57 2.77 45 2.79 38 2.80
39 2.81
62 0.410 0.659 0.238- 66 2.25 64 2.75 60 2.76 61 2.76 63 2.78 43 2.80 53 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 46 2.81
53 2.81
64 0.658 0.659 0.238- 55 2.75 62 2.75 61 2.77 60 2.77 58 2.77 56 2.78 41 2.80 38 2.81
36 2.81
65 0.625 0.333 0.318- 71 0.99 60 2.54
66 0.457 0.588 0.312- 69 1.00 62 2.25
67 0.237 0.537 0.325- 70 1.01 68 1.59 53 2.76
68 0.137 0.700 0.329- 70 0.98 67 1.59 53 2.64
69 0.455 0.596 0.346- 66 1.00
70 0.149 0.617 0.313- 68 0.98 67 1.01
71 0.627 0.339 0.352- 65 0.99
72 0.370 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)
0.658143220 0.661046660 0.001600660
0.408163030 0.911292830 0.001553080
0.408215330 0.661238920 0.002062760
0.158220820 0.911127630 0.002088920
0.908047530 0.411044750 0.001501220
0.908184510 0.161230200 0.001617080
0.658315280 0.411156090 0.001730390
0.158099320 0.161219050 0.001331530
0.908304010 0.911195310 0.002120630
0.908042660 0.661295270 0.001774490
0.658053250 0.911202370 0.001790610
0.158288730 0.661224920 0.002037210
0.658276690 0.161191760 0.001691290
0.408374190 0.411197080 0.002039970
0.408241250 0.161062160 0.001780180
0.158290390 0.411025280 0.001721500
0.741586570 0.744130950 0.080644520
0.741470800 0.493924160 0.080736540
0.491287710 0.744557640 0.080732870
0.991639280 0.494173710 0.080399600
0.491610380 0.994021780 0.080803060
0.241719430 0.244003170 0.080534430
0.241816930 0.994111060 0.080570840
0.991644980 0.243550040 0.080461340
0.491050940 0.494568550 0.081141480
0.241346010 0.743806210 0.081578000
0.241559170 0.494276040 0.081039330
0.992130880 0.743852160 0.081253650
0.741866760 0.243836460 0.080730930
0.741603130 0.993906940 0.080819560
0.491680330 0.244023660 0.080787260
0.992357150 0.992857100 0.081227320
0.325872860 0.326218420 0.158364920
0.075036450 0.576165090 0.158467210
0.074141930 0.326228890 0.157749080
0.824789210 0.576094460 0.158043740
0.575530390 0.077128190 0.158470190
0.575254050 0.826437520 0.158392560
0.324894990 0.076834590 0.158315110
0.824786120 0.827204090 0.158477540
0.575125350 0.576310640 0.158644970
0.575847770 0.326978040 0.158549160
0.324597890 0.576618330 0.159502980
0.824748160 0.326508330 0.158697620
0.325211250 0.826889290 0.158652900
0.074912530 0.076242070 0.158366070
0.076255970 0.824530200 0.160182240
0.825590320 0.076706290 0.158429690
0.411539230 0.405747020 0.237732690
0.409439800 0.157890120 0.237646410
0.158806940 0.404869070 0.236103730
0.659126710 0.158879630 0.238073170
0.159208850 0.656214060 0.239010500
0.906973050 0.910680620 0.237746660
0.905704400 0.659266210 0.236546590
0.658030510 0.909575890 0.237605480
0.158700360 0.158238360 0.237540030
0.908040100 0.408722660 0.237675090
0.908581270 0.159296780 0.237868890
0.659030680 0.408772860 0.238874980
0.408771930 0.908789480 0.237634500
0.410261950 0.658695060 0.238132180
0.159189110 0.909892420 0.237983410
0.658212800 0.658984700 0.237764090
0.624922020 0.333408480 0.318060020
0.457494830 0.588371560 0.312036460
0.237258760 0.536996240 0.325310310
0.137151640 0.700386560 0.328825890
0.454663470 0.596217250 0.346296230
0.148877150 0.617268980 0.312866140
0.627178620 0.339275280 0.352147250
0.369937030 0.427168000 0.354763520
0.478837060 0.457267810 0.372328850
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)
0.65814322 0.66104666 0.00160066
0.40816303 0.91129283 0.00155308
0.40821533 0.66123892 0.00206276
0.15822082 0.91112763 0.00208892
0.90804753 0.41104475 0.00150122
0.90818451 0.16123020 0.00161708
0.65831528 0.41115609 0.00173039
0.15809932 0.16121905 0.00133153
0.90830401 0.91119531 0.00212063
0.90804266 0.66129527 0.00177449
0.65805325 0.91120237 0.00179061
0.15828873 0.66122492 0.00203721
0.65827669 0.16119176 0.00169129
0.40837419 0.41119708 0.00203997
0.40824125 0.16106216 0.00178018
0.15829039 0.41102528 0.00172150
0.74158657 0.74413095 0.08064452
0.74147080 0.49392416 0.08073654
0.49128771 0.74455764 0.08073287
0.99163928 0.49417371 0.08039960
0.49161038 0.99402178 0.08080306
0.24171943 0.24400317 0.08053443
0.24181693 0.99411106 0.08057084
0.99164498 0.24355004 0.08046134
0.49105094 0.49456855 0.08114148
0.24134601 0.74380621 0.08157800
0.24155917 0.49427604 0.08103933
0.99213088 0.74385216 0.08125365
0.74186676 0.24383646 0.08073093
0.74160313 0.99390694 0.08081956
0.49168033 0.24402366 0.08078726
0.99235715 0.99285710 0.08122732
0.32587286 0.32621842 0.15836492
0.07503645 0.57616509 0.15846721
0.07414193 0.32622889 0.15774908
0.82478921 0.57609446 0.15804374
0.57553039 0.07712819 0.15847019
0.57525405 0.82643752 0.15839256
0.32489499 0.07683459 0.15831511
0.82478612 0.82720409 0.15847754
0.57512535 0.57631064 0.15864497
0.57584777 0.32697804 0.15854916
0.32459789 0.57661833 0.15950298
0.82474816 0.32650833 0.15869762
0.32521125 0.82688929 0.15865290
0.07491253 0.07624207 0.15836607
0.07625597 0.82453020 0.16018224
0.82559032 0.07670629 0.15842969
0.41153923 0.40574702 0.23773269
0.40943980 0.15789012 0.23764641
0.15880694 0.40486907 0.23610373
0.65912671 0.15887963 0.23807317
0.15920885 0.65621406 0.23901050
0.90697305 0.91068062 0.23774666
0.90570440 0.65926621 0.23654659
0.65803051 0.90957589 0.23760548
0.15870036 0.15823836 0.23754003
0.90804010 0.40872266 0.23767509
0.90858127 0.15929678 0.23786889
0.65903068 0.40877286 0.23887498
0.40877193 0.90878948 0.23763450
0.41026195 0.65869506 0.23813218
0.15918911 0.90989242 0.23798341
0.65821280 0.65898470 0.23776409
0.62492202 0.33340848 0.31806002
0.45749483 0.58837156 0.31203646
0.23725876 0.53699624 0.32531031
0.13715164 0.70038656 0.32882589
0.45466347 0.59621725 0.34629623
0.14887715 0.61726898 0.31286614
0.62717862 0.33927528 0.35214725
0.36993703 0.42716800 0.35476352
0.47883706 0.45726781 0.37232885
position of ions in cartesian coordinates (Angst):
10.96124519 6.34706327 0.04650304
9.57696702 8.74981087 0.04512072
8.19138586 6.34890926 0.05992816
6.80496736 8.74822469 0.06068817
12.34603613 3.94666094 0.04361406
10.96272069 1.54805756 0.04698008
9.57789726 3.94772998 0.05027201
2.64654061 1.54795050 0.03868416
15.12143863 8.74887453 0.06160942
13.73323304 6.34945031 0.05155322
12.34697303 8.74894231 0.05202154
5.42039744 6.34877484 0.05918587
8.19180500 1.54768848 0.04913606
6.80705303 3.94812355 0.05926605
5.41896906 1.54644412 0.05171853
4.03344699 3.94647400 0.05001373
12.34694662 7.14480007 2.34291792
10.95865460 4.74243058 2.34559133
9.57427394 7.14889695 2.34548470
13.73363048 4.74482664 2.33580241
10.96074299 9.54413586 2.34752389
4.03253779 2.34280521 2.33971954
8.19180332 9.54499308 2.34077734
12.34437424 2.33845446 2.33759610
8.18584721 4.74861771 2.35735581
6.79903020 7.14168207 2.37003777
5.41813580 4.74580917 2.35438811
15.12316046 7.14212326 2.36061462
9.57669625 2.34120454 2.34542834
13.73175059 9.54303322 2.34800326
6.80394247 2.34300194 2.34706486
16.50601519 9.53295314 2.35984967
5.42129433 3.13219789 4.60088310
4.02586307 5.53206982 4.60385487
2.63043714 3.13229842 4.58299147
12.33790418 5.53139167 4.59155205
6.80840310 0.74054909 4.60394145
10.95909712 7.93506956 4.60168611
4.02800633 0.73773008 4.59943600
13.72988326 7.94242981 4.60415499
9.57110473 5.53346733 4.60901923
8.19695166 3.13949141 4.60623572
6.79523791 5.53642162 4.63394649
10.95388118 3.13498147 4.61054884
8.18940238 7.93940724 4.60924962
1.25319160 0.73204098 4.60091651
5.41618300 7.91675636 4.65368063
9.57845334 0.73649820 4.60276483
6.81193138 3.89579460 6.90670836
5.41467322 1.51598766 6.90420172
4.00504729 3.88736493 6.85938314
8.18841191 1.52548848 6.91660012
5.40282127 6.30066289 6.94383182
15.10382926 8.74393271 6.90711422
13.69606100 6.32996822 6.87224929
12.33770460 8.73332561 6.90301260
2.63668098 1.51933130 6.90111112
12.33308137 3.92436531 6.90503494
10.95640171 1.52949376 6.91066530
9.57261752 3.92484731 6.93989464
9.56984064 8.72577486 6.90385570
8.19997477 6.32448430 6.91831451
6.80885537 8.73636478 6.91399238
10.95058625 6.32726529 6.90762060
8.77667970 3.20123351 9.24041115
8.33380620 5.64927069 9.06541219
5.60727483 5.15598870 9.45104957
5.40314321 6.72478673 9.55318565
8.34590738 5.72460136 10.06074119
5.07238471 5.92673030 9.08951640
8.83422070 3.25756380 10.23072744
6.46943812 4.10146891 10.30673640
7.84365843 4.39047332 10.81705162
--------------------------------------------------------------------------------------------------------
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 4545 (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) : 0.4233160E+04 (-0.2539463E+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 -0.000340 electrons x Angstroem
Tr[quadrupol] -14245.068548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008466 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66084933
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -407171.97480479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.36771191
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00228400
eigenvalues EBANDS = 2476.60623761
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4233.16044621 eV
energy without entropy = 4233.16273021 energy(sigma->0) = 4233.16120754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.4337178E+04 (-0.3933884E+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 -0.000340 electrons x Angstroem
Tr[quadrupol] -14245.068548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008466 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66084933
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -407171.97480479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.36771191
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00131408
eigenvalues EBANDS = -1860.57293169
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.01775317 eV
energy without entropy = -104.01643909 energy(sigma->0) = -104.01731514
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10264
total energy-change (2. order) :-0.3227221E+03 (-0.3021339E+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 -0.000340 electrons x Angstroem
Tr[quadrupol] -14245.068548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008466 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66084933
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -407171.97480479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.36771191
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00933577
eigenvalues EBANDS = -2183.30565155
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.73982318 eV
energy without entropy = -426.74915895 energy(sigma->0) = -426.74293510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10864
total energy-change (2. order) :-0.8514011E+01 (-0.8405138E+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 -0.000340 electrons x Angstroem
Tr[quadrupol] -14245.068548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008466 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66084933
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -407171.97480479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.36771191
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01263980
eigenvalues EBANDS = -2191.82296626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.25383386 eV
energy without entropy = -435.26647366 energy(sigma->0) = -435.25804713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11056
total energy-change (2. order) :-0.3010846E+00 (-0.3000324E+00)
number of electron 674.0000010 magnetization 69.7858493
augmentation part 188.6971084 magnetization 54.6136416
DIPCOR: dipole corrections for dipol
direction 3 min pos 235,
dipolmoment 0.000000 0.000000 -0.000340 electrons x Angstroem
Tr[quadrupol] -14245.068548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008466 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99325E+01 rms(broyden)= 0.99321E+01
rms(prec ) = 0.99991E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66084933
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -407171.97480479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.36771191
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01288486
eigenvalues EBANDS = -2192.12429594
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.55491848 eV
energy without entropy = -435.56780334 energy(sigma->0) = -435.55921344
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9728
total energy-change (2. order) : 0.5659155E+02 (-0.1141620E+02)
number of electron 674.0000010 magnetization 66.4002217
augmentation part 198.5228722 magnetization 48.1345774
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.038218 electrons x Angstroem
Tr[quadrupol] -14236.167852
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000043 eV
added-field ion interaction 0.190007 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67307E+01 rms(broyden)= 0.67305E+01
rms(prec ) = 0.69121E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0659
1.0659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.84234766
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406446.99009679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.76337810
PAW double counting = 52073.91747134 -50365.13516728
entropy T*S EENTRO = 0.00425297
eigenvalues EBANDS = -2778.01636721
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.96336876 eV
energy without entropy = -378.96762173 energy(sigma->0) = -378.96478642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9886
total energy-change (2. order) :-0.1147542E+03 (-0.1559776E+02)
number of electron 674.0000010 magnetization 63.2748025
augmentation part 194.6151834 magnetization 52.7943149
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.502268 electrons x Angstroem
Tr[quadrupol] -14260.338490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007380 eV
added-field ion interaction -11.488581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89173E+01 rms(broyden)= 0.89171E+01
rms(prec ) = 0.99189E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8882
1.4196 0.3568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.15642175
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -407270.07910981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.99577202
PAW double counting = 57280.35496476 -55618.09448324
entropy T*S EENTRO = -0.00558389
eigenvalues EBANDS = -1997.69639709
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -493.71760305 eV
energy without entropy = -493.71201916 energy(sigma->0) = -493.71574175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9772
total energy-change (2. order) : 0.1111048E+03 (-0.5713338E+01)
number of electron 674.0000011 magnetization 61.1478536
augmentation part 201.6001742 magnetization 46.4289266
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.182274 electrons x Angstroem
Tr[quadrupol] -14247.665158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000972 eV
added-field ion interaction 3.625392 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30657E+01 rms(broyden)= 0.30654E+01
rms(prec ) = 0.35672E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9565
1.9205 0.6282 0.3208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.27680293
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406667.29409851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.35097817
PAW double counting = 60466.40439535 -58838.82393928
entropy T*S EENTRO = 0.00968265
eigenvalues EBANDS = -2475.18742591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61279216 eV
energy without entropy = -382.62247482 energy(sigma->0) = -382.61601971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10245
total energy-change (2. order) :-0.1268923E+03 (-0.4631636E+01)
number of electron 674.0000010 magnetization 59.4636647
augmentation part 197.0140012 magnetization 47.1254484
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -3.227691 electrons x Angstroem
Tr[quadrupol] -14244.681743
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.304780 eV
added-field ion interaction -6.416717 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86986E+01 rms(broyden)= 0.86984E+01
rms(prec ) = 0.12002E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8323
2.1479 0.7273 0.3169 0.1372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.93088588
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406622.66439235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.26137280
PAW double counting = 61351.03960791 -59727.23343627
entropy T*S EENTRO = -0.00494581
eigenvalues EBANDS = -2631.48495585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -509.50505125 eV
energy without entropy = -509.50010544 energy(sigma->0) = -509.50340265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10356
total energy-change (2. order) : 0.1251693E+03 (-0.2827445E+01)
number of electron 674.0000011 magnetization 58.1722000
augmentation part 201.3765542 magnetization 40.6343557
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.567147 electrons x Angstroem
Tr[quadrupol] -14249.474907
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009410 eV
added-field ion interaction 11.280423 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33579E+01 rms(broyden)= 0.33575E+01
rms(prec ) = 0.38253E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7496
2.2104 0.7641 0.3801 0.2875 0.1058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.92339621
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406735.24916775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.52745731
PAW double counting = 62056.63711626 -60439.20125426
entropy T*S EENTRO = 0.00282125
eigenvalues EBANDS = -2409.62690927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.33572782 eV
energy without entropy = -384.33854907 energy(sigma->0) = -384.33666823
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9761
total energy-change (2. order) : 0.8557296E+01 (-0.5948975E+00)
number of electron 674.0000011 magnetization 57.3734701
augmentation part 201.2288054 magnetization 40.5929052
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.170875 electrons x Angstroem
Tr[quadrupol] -14248.904724
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000854 eV
added-field ion interaction -3.908497 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17265E+01 rms(broyden)= 0.17264E+01
rms(prec ) = 0.19457E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7025
2.0121 0.7318 0.7318 0.3175 0.3175 0.1045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.74303158
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406747.34984471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.47684915
PAW double counting = 62286.96755936 -60670.63990144
entropy T*S EENTRO = 0.00330046
eigenvalues EBANDS = -2370.63023841
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.77843157 eV
energy without entropy = -375.78173203 energy(sigma->0) = -375.77953172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10267
total energy-change (2. order) :-0.4261117E+01 (-0.4992099E+00)
number of electron 674.0000011 magnetization 55.9661001
augmentation part 200.9363216 magnetization 39.5664905
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.252426 electrons x Angstroem
Tr[quadrupol] -14247.757725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001864 eV
added-field ion interaction -5.020694 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13651E+01 rms(broyden)= 0.13650E+01
rms(prec ) = 0.14586E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6935
2.0184 0.7695 0.7695 0.5617 0.3152 0.3152 0.1050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.62982521
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406731.59674005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.56010990
PAW double counting = 61832.37663425 -60209.61193481
entropy T*S EENTRO = -0.00654164
eigenvalues EBANDS = -2393.04171354
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.03954823 eV
energy without entropy = -380.03300658 energy(sigma->0) = -380.03736768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10159
total energy-change (2. order) :-0.2813908E+01 (-0.1681126E+00)
number of electron 674.0000011 magnetization 53.9540510
augmentation part 200.7448940 magnetization 38.2887106
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.140448 electrons x Angstroem
Tr[quadrupol] -14248.531155
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000577 eV
added-field ion interaction -2.793471 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13503E+01 rms(broyden)= 0.13503E+01
rms(prec ) = 0.14335E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6912
2.1168 1.0628 0.6504 0.6504 0.3440 0.3440 0.1050 0.2558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.85833520
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406759.22371997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.40402249
PAW double counting = 61881.31876055 -60258.34958507
entropy T*S EENTRO = -0.00507617
eigenvalues EBANDS = -2368.50700591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.85345644 eV
energy without entropy = -382.84838027 energy(sigma->0) = -382.85176438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10020
total energy-change (2. order) :-0.4118165E+00 (-0.5244474E-01)
number of electron 674.0000011 magnetization 51.8383104
augmentation part 200.5621166 magnetization 35.8917277
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.126261 electrons x Angstroem
Tr[quadrupol] -14249.994613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000466 eV
added-field ion interaction -1.004443 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94129E+00 rms(broyden)= 0.94127E+00
rms(prec ) = 0.97096E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6923
2.1673 1.1133 0.6826 0.6826 0.5947 0.3168 0.3168 0.1050 0.2512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.64747418
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406804.03758328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.48903167
PAW double counting = 62078.39429693 -60457.26872278
entropy T*S EENTRO = -0.01047177
eigenvalues EBANDS = -2323.13011035
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26527295 eV
energy without entropy = -383.25480119 energy(sigma->0) = -383.26178237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10366
total energy-change (2. order) :-0.2966716E+01 (-0.5390261E-01)
number of electron 674.0000011 magnetization 48.1125572
augmentation part 200.4901354 magnetization 32.4486745
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.175800 electrons x Angstroem
Tr[quadrupol] -14250.492939
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000904 eV
added-field ion interaction -8.741828 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89137E+00 rms(broyden)= 0.89135E+00
rms(prec ) = 0.92856E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6976
2.1692 1.1177 1.1177 0.6375 0.6375 0.1050 0.3215 0.3215 0.3294 0.2191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.90965077
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406833.85445457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.33040904
PAW double counting = 62114.40861975 -60494.05408242
entropy T*S EENTRO = -0.00401049
eigenvalues EBANDS = -2285.61893342
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.23198890 eV
energy without entropy = -386.22797841 energy(sigma->0) = -386.23065207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11444
total energy-change (2. order) :-0.4801106E+01 (-0.1234767E+00)
number of electron 674.0000011 magnetization 43.6451017
augmentation part 200.3762224 magnetization 28.8616292
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.175818 electrons x Angstroem
Tr[quadrupol] -14251.844481
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000904 eV
added-field ion interaction -3.496985 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80362E+00 rms(broyden)= 0.80361E+00
rms(prec ) = 0.86250E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7563
2.0527 2.0527 1.1833 0.6327 0.5816 0.5816 0.3261 0.3261 0.1050 0.2655
0.2122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.15449345
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406870.02613527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.55398931
PAW double counting = 62005.57470831 -60384.85787456
entropy T*S EENTRO = -0.00444537
eigenvalues EBANDS = -2257.07864362
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.03309529 eV
energy without entropy = -391.02864992 energy(sigma->0) = -391.03161350
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11962
total energy-change (2. order) :-0.5467898E+01 (-0.1976416E+00)
number of electron 674.0000011 magnetization 36.9549308
augmentation part 200.2195767 magnetization 23.2511055
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.224108 electrons x Angstroem
Tr[quadrupol] -14252.445068
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001469 eV
added-field ion interaction -10.475360 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63472E+00 rms(broyden)= 0.63470E+00
rms(prec ) = 0.67289E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8684
3.0589 2.6259 1.1093 0.7937 0.6223 0.6223 0.3688 0.3254 0.3254 0.1050
0.2560 0.2079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.17555387
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406898.51786902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.29644882
PAW double counting = 61777.02348842 -60154.54984132
entropy T*S EENTRO = -0.01378212
eigenvalues EBANDS = -2225.56580440
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.50099331 eV
energy without entropy = -396.48721119 energy(sigma->0) = -396.49639927
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12676
total energy-change (2. order) :-0.6583741E+01 (-0.3776116E+00)
number of electron 674.0000011 magnetization 34.8769784
augmentation part 200.0994371 magnetization 23.6580355
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.241107 electrons x Angstroem
Tr[quadrupol] -14253.265913
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001701 eV
added-field ion interaction -12.708682 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67245E+00 rms(broyden)= 0.67244E+00
rms(prec ) = 0.68868E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8798
3.8334 2.4576 1.0102 0.9309 0.6056 0.6056 0.1050 0.4133 0.3364 0.3364
0.3405 0.2564 0.2067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.94200056
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406921.11501916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.47407816
PAW double counting = 61505.16577527 -59880.45268053
entropy T*S EENTRO = -0.02078391
eigenvalues EBANDS = -2205.72891708
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.08473425 eV
energy without entropy = -403.06395034 energy(sigma->0) = -403.07780628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10893
total energy-change (2. order) :-0.1399418E+01 (-0.4792612E-01)
number of electron 674.0000011 magnetization 32.3042930
augmentation part 200.0709455 magnetization 21.9591132
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.258633 electrons x Angstroem
Tr[quadrupol] -14253.345684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001957 eV
added-field ion interaction -14.404094 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65284E+00 rms(broyden)= 0.65284E+00
rms(prec ) = 0.67430E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8833
4.3503 2.4104 0.9894 0.9894 0.6083 0.6083 0.4768 0.4768 0.1050 0.3123
0.3123 0.2819 0.2377 0.2073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.24633235
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406920.88448660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.66285319
PAW double counting = 61486.59360385 -59861.79506488
entropy T*S EENTRO = -0.01453744
eigenvalues EBANDS = -2204.94366548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.48415258 eV
energy without entropy = -404.46961514 energy(sigma->0) = -404.47930676
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11395
total energy-change (2. order) :-0.2193438E+01 (-0.6234245E-01)
number of electron 674.0000011 magnetization 25.5481935
augmentation part 200.0427523 magnetization 16.0226186
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.265774 electrons x Angstroem
Tr[quadrupol] -14253.433599
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002066 eV
added-field ion interaction -13.215879 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61115E+00 rms(broyden)= 0.61114E+00
rms(prec ) = 0.64053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0264
6.3820 2.2769 1.0603 1.0603 0.9223 0.6618 0.6618 0.6056 0.3503 0.3228
0.3228 0.1050 0.2561 0.2074 0.2006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.43443738
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406916.25952115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.00651170
PAW double counting = 61476.76918307 -59851.97667515
entropy T*S EENTRO = -0.00514081
eigenvalues EBANDS = -2211.29719788
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.67759039 eV
energy without entropy = -406.67244959 energy(sigma->0) = -406.67587679
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13450
total energy-change (2. order) :-0.3848580E+01 (-0.2439985E+00)
number of electron 674.0000011 magnetization 21.4186305
augmentation part 200.0218690 magnetization 14.3728933
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.274222 electrons x Angstroem
Tr[quadrupol] -14253.439438
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002200 eV
added-field ion interaction -13.635961 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57696E+00 rms(broyden)= 0.57694E+00
rms(prec ) = 0.59689E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1338
8.2944 2.1886 1.3555 1.3555 0.9399 0.6572 0.6572 0.6042 0.1050 0.3888
0.3232 0.3232 0.2865 0.2604 0.2070 0.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.01422204
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406896.29465640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.90855021
PAW double counting = 61464.22433085 -59839.62718842
entropy T*S EENTRO = -0.02607921
eigenvalues EBANDS = -2231.37616221
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.52617070 eV
energy without entropy = -410.50009148 energy(sigma->0) = -410.51747763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11820
total energy-change (2. order) :-0.1906634E+01 (-0.7108149E-01)
number of electron 674.0000011 magnetization 19.5543068
augmentation part 200.0022962 magnetization 14.6939291
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.226629 electrons x Angstroem
Tr[quadrupol] -14253.430710
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001503 eV
added-field ion interaction -9.240828 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58860E+00 rms(broyden)= 0.58858E+00
rms(prec ) = 0.59531E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1225
8.9251 2.1952 1.4275 1.4275 0.8950 0.6632 0.6632 0.6154 0.3918 0.3234
0.3234 0.1050 0.2602 0.2602 0.2159 0.2070 0.1840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.41005236
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406874.84828873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.06377076
PAW double counting = 61468.84606747 -59844.55076963
entropy T*S EENTRO = -0.02973348
eigenvalues EBANDS = -2256.97471573
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.43280454 eV
energy without entropy = -412.40307106 energy(sigma->0) = -412.42289338
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10546
total energy-change (2. order) :-0.1086537E+01 (-0.1230138E-01)
number of electron 674.0000011 magnetization 18.6931798
augmentation part 200.0104932 magnetization 14.7199430
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.220356 electrons x Angstroem
Tr[quadrupol] -14253.259315
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001421 eV
added-field ion interaction -8.327584 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58149E+00 rms(broyden)= 0.58149E+00
rms(prec ) = 0.58513E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0627
8.9496 2.1972 1.4286 1.4286 0.8943 0.6636 0.6636 0.6159 0.3908 0.3232
0.3232 0.1050 0.2593 0.2593 0.2063 0.2063 0.1764 0.0368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.32337901
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406862.59601753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.94414346
PAW double counting = 61447.60295745 -59823.29396191
entropy T*S EENTRO = -0.02234856
eigenvalues EBANDS = -2270.12830584
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.51934147 eV
energy without entropy = -413.49699292 energy(sigma->0) = -413.51189196
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10382
total energy-change (2. order) :-0.4188303E+00 (-0.3563127E-02)
number of electron 674.0000011 magnetization 17.1113456
augmentation part 200.0165935 magnetization 13.5130271
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.221329 electrons x Angstroem
Tr[quadrupol] -14253.144595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001433 eV
added-field ion interaction -8.364361 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57667E+00 rms(broyden)= 0.57667E+00
rms(prec ) = 0.58043E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0632
9.2383 2.2069 1.4304 1.4304 0.9134 0.6644 0.6644 0.6166 0.3818 0.3818
0.3921 0.3232 0.3232 0.1050 0.2750 0.2649 0.2070 0.1998 0.1816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.28658874
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406857.29189915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.52575587
PAW double counting = 61429.76114921 -59805.36691542
entropy T*S EENTRO = -0.01883443
eigenvalues EBANDS = -2275.48482906
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.93817178 eV
energy without entropy = -413.91933735 energy(sigma->0) = -413.93189364
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10998
total energy-change (2. order) :-0.2852893E+00 (-0.4686868E-02)
number of electron 674.0000011 magnetization 13.8195114
augmentation part 200.0144519 magnetization 10.8812577
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.219521 electrons x Angstroem
Tr[quadrupol] -14253.000027
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001410 eV
added-field ion interaction -8.296033 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57848E+00 rms(broyden)= 0.57848E+00
rms(prec ) = 0.58297E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1273
10.2497 2.2106 1.4070 1.4070 0.8945 0.8945 0.9614 0.6595 0.6595 0.6213
0.4178 0.1050 0.3249 0.3249 0.2943 0.2943 0.2524 0.2069 0.1908 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.35494059
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406849.75453609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.22657384
PAW double counting = 61410.73935017 -59786.29589256
entropy T*S EENTRO = -0.01004948
eigenvalues EBANDS = -2283.13466004
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.22346111 eV
energy without entropy = -414.21341164 energy(sigma->0) = -414.22011129
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12177
total energy-change (2. order) :-0.4781926E+00 (-0.1260788E-01)
number of electron 674.0000011 magnetization 9.0055486
augmentation part 200.0171285 magnetization 7.0518017
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.200832 electrons x Angstroem
Tr[quadrupol] -14252.723097
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001180 eV
added-field ion interaction -7.589729 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51844E+00 rms(broyden)= 0.51843E+00
rms(prec ) = 0.52251E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2608
12.6952 2.1650 1.7325 1.7325 1.1487 1.1487 0.8276 0.6633 0.6633 0.6238
0.5431 0.1050 0.3754 0.3235 0.3235 0.3311 0.2543 0.2543 0.2069 0.1914
0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.06147420
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406834.97017652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.69882401
PAW double counting = 61388.84524855 -59764.44810144
entropy T*S EENTRO = 0.00973713
eigenvalues EBANDS = -2298.54947204
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.70165366 eV
energy without entropy = -414.71139079 energy(sigma->0) = -414.70489937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12447
total energy-change (2. order) :-0.4616582E+00 (-0.1342178E-01)
number of electron 674.0000011 magnetization 7.1332113
augmentation part 200.0375581 magnetization 5.7650486
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.158616 electrons x Angstroem
Tr[quadrupol] -14252.051231
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000736 eV
added-field ion interaction -4.574580 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37085E+00 rms(broyden)= 0.37085E+00
rms(prec ) = 0.38099E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3340
14.7041 2.0825 1.7831 1.7831 1.3005 1.3005 0.7300 0.7300 0.7296 0.6141
0.6141 0.4968 0.1050 0.3236 0.3236 0.3605 0.2972 0.2585 0.2448 0.2069
0.1913 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.07706744
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406805.31982667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.04082874
PAW double counting = 61396.08563030 -59772.08402821
entropy T*S EENTRO = 0.00966001
eigenvalues EBANDS = -2330.62345593
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.16331188 eV
energy without entropy = -415.17297188 energy(sigma->0) = -415.16653188
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11409
total energy-change (2. order) :-0.3989105E+00 (-0.5006605E-02)
number of electron 674.0000011 magnetization 6.6596317
augmentation part 200.0644885 magnetization 5.6114653
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.148575 electrons x Angstroem
Tr[quadrupol] -14251.394367
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000646 eV
added-field ion interaction -3.841695 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36612E+00 rms(broyden)= 0.36611E+00
rms(prec ) = 0.38776E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3751
16.1768 2.0000 1.8078 1.8078 1.4672 1.4672 0.8369 0.8369 0.7321 0.6312
0.6312 0.5260 0.3669 0.3237 0.3237 0.1050 0.3020 0.2654 0.2524 0.2073
0.1909 0.2026 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.81004207
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406779.91863828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.45069425
PAW double counting = 61443.57414634 -59820.14149970
entropy T*S EENTRO = 0.00792515
eigenvalues EBANDS = -2355.99570468
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56222241 eV
energy without entropy = -415.57014756 energy(sigma->0) = -415.56486412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10868
total energy-change (2. order) :-0.4468435E+00 (-0.4064248E-02)
number of electron 674.0000011 magnetization 6.1443243
augmentation part 200.1022787 magnetization 5.0650554
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.142998 electrons x Angstroem
Tr[quadrupol] -14250.808972
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000598 eV
added-field ion interaction -2.417542 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25817E+00 rms(broyden)= 0.25817E+00
rms(prec ) = 0.27448E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4903
18.9498 2.0344 2.0344 1.8292 1.6771 1.6771 0.9251 0.9251 0.6423 0.6423
0.6792 0.6104 0.4615 0.3687 0.3238 0.3238 0.1050 0.3140 0.2568 0.2494
0.2069 0.1913 0.1673 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.23424317
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406755.06536813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.79160759
PAW double counting = 61504.78535946 -59881.99434696
entropy T*S EENTRO = 0.00763815
eigenvalues EBANDS = -2381.41901158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00906586 eV
energy without entropy = -416.01670401 energy(sigma->0) = -416.01161191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10688
total energy-change (2. order) :-0.5345775E+00 (-0.3944734E-02)
number of electron 674.0000011 magnetization 4.9229216
augmentation part 200.1620510 magnetization 3.8736223
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.119742 electrons x Angstroem
Tr[quadrupol] -14249.962775
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000419 eV
added-field ion interaction -0.952578 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19072E+00 rms(broyden)= 0.19072E+00
rms(prec ) = 0.20057E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5416
20.7475 2.1465 2.1465 1.9122 1.9122 1.5501 0.9593 0.9593 0.6571 0.6571
0.6436 0.6436 0.5609 0.1050 0.4051 0.3238 0.3238 0.3363 0.3067 0.2581
0.2480 0.2069 0.1913 0.1674 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.69938549
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406722.51726711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.98725174
PAW double counting = 61569.63253378 -59947.65064466
entropy T*S EENTRO = 0.00818926
eigenvalues EBANDS = -2414.35390434
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.54364340 eV
energy without entropy = -416.55183266 energy(sigma->0) = -416.54637315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10421
total energy-change (2. order) :-0.3043425E+00 (-0.1939747E-02)
number of electron 674.0000011 magnetization 3.9198572
augmentation part 200.1990344 magnetization 3.0954253
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.096247 electrons x Angstroem
Tr[quadrupol] -14249.305536
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000271 eV
added-field ion interaction -0.478506 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13559E+00 rms(broyden)= 0.13559E+00
rms(prec ) = 0.14108E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5461
21.6738 2.1086 2.1086 2.0639 2.0639 1.4896 0.9637 0.9637 0.7139 0.7139
0.6655 0.6655 0.5811 0.4689 0.1050 0.3238 0.3238 0.3593 0.3131 0.2853
0.2572 0.2487 0.2069 0.1913 0.1673 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.17360652
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406698.06456739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.48429761
PAW double counting = 61593.11375812 -59971.57073562
entropy T*S EENTRO = 0.00609971
eigenvalues EBANDS = -2438.64125729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84798590 eV
energy without entropy = -416.85408561 energy(sigma->0) = -416.85001913
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10424
total energy-change (2. order) :-0.1825392E+00 (-0.1244270E-02)
number of electron 674.0000011 magnetization 3.1249206
augmentation part 200.2252856 magnetization 2.5130591
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.047125 electrons x Angstroem
Tr[quadrupol] -14248.767561
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000065 eV
added-field ion interaction -2.062127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10792E+00 rms(broyden)= 0.10792E+00
rms(prec ) = 0.11710E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5315
22.1474 2.4344 2.4344 1.8402 1.8402 1.4701 0.9746 0.9746 0.7994 0.7994
0.6490 0.6490 0.5797 0.5203 0.1050 0.3815 0.3238 0.3238 0.3283 0.3071
0.2577 0.2495 0.2069 0.2231 0.1913 0.1673 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.59019109
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406682.16642444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.18184270
PAW double counting = 61603.81499461 -59982.52226613
entropy T*S EENTRO = 0.00344287
eigenvalues EBANDS = -2452.58311826
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03052512 eV
energy without entropy = -417.03396800 energy(sigma->0) = -417.03167275
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10507
total energy-change (2. order) :-0.9454649E-01 (-0.8287025E-03)
number of electron 674.0000011 magnetization 2.3168122
augmentation part 200.2411781 magnetization 1.8762458
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.024486 electrons x Angstroem
Tr[quadrupol] -14248.396570
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000018 eV
added-field ion interaction -1.436772 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88442E-01 rms(broyden)= 0.88440E-01
rms(prec ) = 0.94080E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5123
22.4361 2.5713 2.5713 1.7713 1.7713 1.4654 1.0492 1.0492 0.8032 0.8032
0.6476 0.6476 0.5760 0.5760 0.4648 0.1050 0.3238 0.3238 0.3567 0.3076
0.2955 0.2576 0.2478 0.2069 0.1913 0.1673 0.1714 0.1869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.21559395
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406669.55484164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.99922066
PAW double counting = 61614.38920958 -59993.29976816
entropy T*S EENTRO = 0.00169180
eigenvalues EBANDS = -2465.52699024
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12507161 eV
energy without entropy = -417.12676340 energy(sigma->0) = -417.12563554
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10762
total energy-change (2. order) :-0.9388046E-01 (-0.7120653E-03)
number of electron 674.0000011 magnetization 1.6218724
augmentation part 200.2478942 magnetization 1.3514938
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.021992 electrons x Angstroem
Tr[quadrupol] -14247.925939
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction -1.421660 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81062E-01 rms(broyden)= 0.81060E-01
rms(prec ) = 0.86604E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5075
22.7743 2.7038 2.7038 1.6435 1.6435 1.5561 1.2194 1.2194 0.7775 0.7775
0.7373 0.6492 0.6492 0.5958 0.5958 0.1050 0.3886 0.3237 0.3237 0.3432
0.3099 0.2655 0.2565 0.2486 0.2069 0.1913 0.1723 0.1675 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.23070871
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406655.81057478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.83985815
PAW double counting = 61619.20229750 -59998.21319635
entropy T*S EENTRO = -0.00055844
eigenvalues EBANDS = -2479.11829931
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21895206 eV
energy without entropy = -417.21839363 energy(sigma->0) = -417.21876592
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10970
total energy-change (2. order) :-0.7729934E-01 (-0.7551981E-03)
number of electron 674.0000011 magnetization 0.7603624
augmentation part 200.2417418 magnetization 0.6350745
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.029473 electrons x Angstroem
Tr[quadrupol] -14247.518838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction -1.905287 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60957E-01 rms(broyden)= 0.60955E-01
rms(prec ) = 0.65070E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5155
23.3845 2.8521 2.8521 2.0915 1.3998 1.3998 1.1788 1.1418 1.1418 0.8135
0.8135 0.6520 0.6520 0.5924 0.5924 0.4885 0.1050 0.3237 0.3237 0.3639
0.3236 0.3094 0.2604 0.2542 0.2481 0.2069 0.1913 0.1718 0.1676 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.74707086
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406644.88807406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.76004283
PAW double counting = 61604.59032302 -59983.40673688
entropy T*S EENTRO = -0.00060318
eigenvalues EBANDS = -2489.74908643
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29625140 eV
energy without entropy = -417.29564822 energy(sigma->0) = -417.29605034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11167
total energy-change (2. order) :-0.7035540E-01 (-0.8263387E-03)
number of electron 674.0000011 magnetization -0.2514036
augmentation part 200.2377460 magnetization -0.1989805
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.026298 electrons x Angstroem
Tr[quadrupol] -14247.101474
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction -1.621572 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50538E-01 rms(broyden)= 0.50536E-01
rms(prec ) = 0.52135E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5407
24.0841 3.0120 3.0120 2.1770 1.5413 1.5413 1.5862 1.1043 1.1043 0.8408
0.8408 0.6521 0.6521 0.6529 0.5833 0.5833 0.1050 0.4037 0.3238 0.3238
0.3584 0.3114 0.3114 0.2575 0.2479 0.2479 0.2069 0.1913 0.1717 0.1673
0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.03079112
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406631.70140531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.67385480
PAW double counting = 61592.52575446 -59971.18606631
entropy T*S EENTRO = -0.00077656
eigenvalues EBANDS = -2503.35957144
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36660680 eV
energy without entropy = -417.36583024 energy(sigma->0) = -417.36634795
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11771
total energy-change (2. order) :-0.1002734E+00 (-0.1340837E-02)
number of electron 674.0000011 magnetization -0.4672109
augmentation part 200.2369708 magnetization -0.2236410
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.031659 electrons x Angstroem
Tr[quadrupol] -14246.567962
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction -1.857667 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63148E-01 rms(broyden)= 0.63147E-01
rms(prec ) = 0.65937E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5346
24.2797 3.8389 2.4440 2.4440 1.5285 1.5285 1.6190 1.2054 1.2054 0.8464
0.8464 0.6523 0.6523 0.6394 0.6022 0.6022 0.4470 0.1050 0.3237 0.3237
0.3562 0.3562 0.3137 0.2912 0.2584 0.2476 0.2458 0.2069 0.1913 0.1717
0.1673 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.79468655
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406615.43567499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.53654525
PAW double counting = 61593.48128009 -59972.10505895
entropy T*S EENTRO = -0.00018671
eigenvalues EBANDS = -2519.38928393
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46688024 eV
energy without entropy = -417.46669353 energy(sigma->0) = -417.46681800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10997
total energy-change (2. order) :-0.4413454E-01 (-0.4116703E-03)
number of electron 674.0000011 magnetization -0.4690298
augmentation part 200.2363331 magnetization -0.1972843
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.040080 electrons x Angstroem
Tr[quadrupol] -14246.381008
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000047 eV
added-field ion interaction -2.232206 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60774E-01 rms(broyden)= 0.60773E-01
rms(prec ) = 0.63380E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5358
24.3408 4.6558 2.5053 2.5053 1.6424 1.4692 1.4692 1.3083 1.3083 0.8729
0.8729 0.6561 0.6561 0.6456 0.6456 0.5762 0.5762 0.3917 0.3673 0.3237
0.3237 0.1050 0.3093 0.3093 0.2580 0.2482 0.2482 0.2069 0.1913 0.1875
0.1717 0.1673 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.42012974
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406609.98223114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.48920567
PAW double counting = 61593.14489066 -59971.73336094
entropy T*S EENTRO = 0.00024282
eigenvalues EBANDS = -2524.50070404
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51101478 eV
energy without entropy = -417.51125760 energy(sigma->0) = -417.51109572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11534
total energy-change (2. order) :-0.7017052E-01 (-0.5928689E-03)
number of electron 674.0000011 magnetization -0.2876734
augmentation part 200.2340028 magnetization -0.0405027
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.054436 electrons x Angstroem
Tr[quadrupol] -14246.223036
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000087 eV
added-field ion interaction -2.869318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46664E-01 rms(broyden)= 0.46664E-01
rms(prec ) = 0.48314E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5292
24.2898 5.1992 2.6235 2.6235 1.4731 1.4731 1.5705 1.3709 1.3709 0.9017
0.9017 0.6582 0.6582 0.6826 0.6826 0.5654 0.5654 0.4629 0.1050 0.3237
0.3237 0.3687 0.3618 0.3082 0.3021 0.2579 0.2482 0.2469 0.2069 0.1913
0.1717 0.1672 0.1672 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.78297891
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406605.91595519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43318610
PAW double counting = 61590.94371154 -59969.45023929
entropy T*S EENTRO = 0.00018570
eigenvalues EBANDS = -2528.02586551
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58118530 eV
energy without entropy = -417.58137100 energy(sigma->0) = -417.58124720
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11794
total energy-change (2. order) :-0.5462061E-01 (-0.5763907E-03)
number of electron 674.0000011 magnetization -0.2183312
augmentation part 200.2298318 magnetization -0.0401691
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.070286 electrons x Angstroem
Tr[quadrupol] -14246.127540
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000145 eV
added-field ion interaction -3.495051 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28231E-01 rms(broyden)= 0.28231E-01
rms(prec ) = 0.28835E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5374
24.3614 5.9572 2.6439 2.6439 1.4630 1.4630 1.5623 1.5623 1.4665 0.9166
0.9166 0.7503 0.7503 0.6562 0.6562 0.6013 0.6013 0.5932 0.1050 0.4021
0.3237 0.3237 0.3671 0.3113 0.3113 0.2767 0.2579 0.2470 0.2470 0.2069
0.1913 0.1717 0.1674 0.1674 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.15718801
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406603.95377914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40556508
PAW double counting = 61587.55928303 -59965.96476104
entropy T*S EENTRO = 0.00000841
eigenvalues EBANDS = -2529.49012270
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63580591 eV
energy without entropy = -417.63581432 energy(sigma->0) = -417.63580871
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11484
total energy-change (2. order) :-0.6038242E-01 (-0.4187329E-03)
number of electron 674.0000011 magnetization -0.2378313
augmentation part 200.2278174 magnetization -0.1077733
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.085259 electrons x Angstroem
Tr[quadrupol] -14246.030346
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000213 eV
added-field ion interaction -3.985205 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20464E-01 rms(broyden)= 0.20463E-01
rms(prec ) = 0.21713E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5643
24.5454 7.1092 2.7043 2.7043 1.8127 1.8127 1.4698 1.4698 1.2714 0.9105
0.9105 0.8093 0.8093 0.6551 0.6551 0.6728 0.6728 0.5916 0.5182 0.1050
0.3237 0.3237 0.3853 0.3645 0.3105 0.3105 0.2660 0.2578 0.2486 0.2454
0.2069 0.1913 0.1717 0.1674 0.1674 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.66696507
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406601.54792491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35275222
PAW double counting = 61589.25398215 -59967.64698295
entropy T*S EENTRO = -0.00023130
eigenvalues EBANDS = -2531.42556106
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.69618833 eV
energy without entropy = -417.69595703 energy(sigma->0) = -417.69611123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11485
total energy-change (2. order) :-0.5805739E-01 (-0.2908491E-03)
number of electron 674.0000011 magnetization -0.2211211
augmentation part 200.2278268 magnetization -0.1102676
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.095541 electrons x Angstroem
Tr[quadrupol] -14245.954131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000267 eV
added-field ion interaction -4.180752 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18341E-01 rms(broyden)= 0.18341E-01
rms(prec ) = 0.20380E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6029
24.7058 8.7481 2.8883 2.8883 1.8807 1.8807 1.5095 1.5095 1.2051 0.9872
0.9872 0.7839 0.7839 0.6559 0.6559 0.7720 0.7275 0.5955 0.5955 0.1050
0.3949 0.3237 0.3237 0.3675 0.3341 0.3077 0.3077 0.2618 0.2570 0.2485
0.2452 0.2069 0.1913 0.1717 0.1674 0.1674 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.47136377
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406599.23308638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29269122
PAW double counting = 61591.18200419 -59969.59328547
entropy T*S EENTRO = -0.00020094
eigenvalues EBANDS = -2533.52454455
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75424572 eV
energy without entropy = -417.75404478 energy(sigma->0) = -417.75417874
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11908
total energy-change (2. order) :-0.9582222E-01 (-0.3792821E-03)
number of electron 674.0000011 magnetization -0.1161848
augmentation part 200.2294926 magnetization -0.0345636
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.105881 electrons x Angstroem
Tr[quadrupol] -14245.892320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000328 eV
added-field ion interaction -4.317315 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14092E-01 rms(broyden)= 0.14091E-01
rms(prec ) = 0.14816E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6259
24.5578 10.2297 3.0332 3.0332 2.1411 1.5256 1.5256 1.4540 1.4540 1.0295
1.0295 1.0330 0.7827 0.7827 0.6558 0.6558 0.6381 0.6128 0.6128 0.4966
0.1050 0.3883 0.3681 0.3237 0.3237 0.3130 0.3130 0.2907 0.2584 0.2537
0.2489 0.2445 0.2069 0.1913 0.1717 0.1674 0.1674 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.33474045
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406597.26618484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19786676
PAW double counting = 61592.59027653 -59971.01913073
entropy T*S EENTRO = -0.00024503
eigenvalues EBANDS = -2535.33820354
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85006794 eV
energy without entropy = -417.84982291 energy(sigma->0) = -417.84998627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11176
total energy-change (2. order) :-0.5500710E-01 (-0.1111241E-03)
number of electron 674.0000011 magnetization -0.0312639
augmentation part 200.2300873 magnetization 0.0127984
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.114133 electrons x Angstroem
Tr[quadrupol] -14245.916397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000381 eV
added-field ion interaction -3.972714 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87849E-02 rms(broyden)= 0.87844E-02
rms(prec ) = 0.92472E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6342
24.4014 11.2832 3.1280 3.1280 2.3759 1.5179 1.5179 1.5314 1.5314 1.0362
1.0362 1.0365 0.8102 0.8102 0.6556 0.6556 0.6393 0.6393 0.6041 0.5490
0.1050 0.3949 0.3237 0.3237 0.3714 0.3601 0.3107 0.3107 0.2733 0.2580
0.2520 0.2487 0.2447 0.2069 0.1913 0.1717 0.1674 0.1674 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.67928842
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406597.24361100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14704027
PAW double counting = 61594.42848020 -59972.87802135
entropy T*S EENTRO = -0.00026949
eigenvalues EBANDS = -2535.68879454
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.90507504 eV
energy without entropy = -417.90480556 energy(sigma->0) = -417.90498521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10743
total energy-change (2. order) :-0.1828438E-01 (-0.3570462E-04)
number of electron 674.0000011 magnetization -0.0156099
augmentation part 200.2310743 magnetization 0.0017030
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.119580 electrons x Angstroem
Tr[quadrupol] -14245.940646
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000418 eV
added-field ion interaction -3.805545 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49087E-02 rms(broyden)= 0.49082E-02
rms(prec ) = 0.53666E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6244
24.3804 11.6283 3.1683 3.1683 2.4327 1.6182 1.6182 1.5126 1.5126 1.0631
1.0342 1.0342 0.8249 0.8249 0.6559 0.6559 0.6625 0.6625 0.6156 0.5491
0.5491 0.1050 0.3912 0.3712 0.3237 0.3237 0.3344 0.3082 0.3082 0.2069
0.2697 0.2579 0.2481 0.2481 0.2436 0.1913 0.1717 0.1674 0.1674 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.84641959
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406597.70587349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13026979
PAW double counting = 61596.06155543 -59974.53822548
entropy T*S EENTRO = -0.00033948
eigenvalues EBANDS = -2535.36797823
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92335942 eV
energy without entropy = -417.92301994 energy(sigma->0) = -417.92324626
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8993
total energy-change (2. order) :-0.3394145E-02 (-0.9726609E-05)
number of electron 674.0000011 magnetization -0.0047172
augmentation part 200.2317844 magnetization 0.0066431
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.122260 electrons x Angstroem
Tr[quadrupol] -14245.964114
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000437 eV
added-field ion interaction -3.526052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34929E-02 rms(broyden)= 0.34927E-02
rms(prec ) = 0.40993E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6178
24.3548 11.8619 3.1804 3.1804 2.4475 1.7632 1.7632 1.5064 1.5064 1.1946
1.0699 1.0699 0.8441 0.8441 0.6559 0.6559 0.7103 0.7103 0.6703 0.5894
0.5894 0.1050 0.3937 0.3937 0.3237 0.3237 0.3616 0.3132 0.3132 0.3014
0.2069 0.2646 0.2578 0.2484 0.2473 0.2432 0.1913 0.1717 0.1674 0.1674
0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.12589440
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406597.98122653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12656360
PAW double counting = 61596.18412454 -59974.67232861
entropy T*S EENTRO = -0.00035956
eigenvalues EBANDS = -2535.36023385
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92675357 eV
energy without entropy = -417.92639401 energy(sigma->0) = -417.92663372
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8764
total energy-change (2. order) :-0.1428434E-02 (-0.7452646E-05)
number of electron 674.0000011 magnetization 0.0066493
augmentation part 200.2319576 magnetization 0.0130563
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.124923 electrons x Angstroem
Tr[quadrupol] -14246.012169
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000457 eV
added-field ion interaction -2.857412 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23222E-02 rms(broyden)= 0.23220E-02
rms(prec ) = 0.24893E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6054
24.3107 11.9521 3.1870 3.1870 2.5106 1.8705 1.8705 1.5046 1.5046 1.2724
1.1116 1.1116 0.8637 0.8637 0.7321 0.7321 0.6559 0.6559 0.6898 0.6052
0.6052 0.4921 0.1050 0.3953 0.3237 0.3237 0.3767 0.3619 0.3120 0.3120
0.2970 0.2069 0.2646 0.2578 0.2478 0.2478 0.2432 0.1913 0.1717 0.1674
0.1674 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.79451427
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406598.52178683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12650949
PAW double counting = 61595.24073327 -59973.73130096
entropy T*S EENTRO = -0.00037085
eigenvalues EBANDS = -2535.48729282
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92818200 eV
energy without entropy = -417.92781115 energy(sigma->0) = -417.92805838
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7353
total energy-change (2. order) :-0.2923932E-03 (-0.1906240E-05)
number of electron 674.0000011 magnetization 0.0201724
augmentation part 200.2318188 magnetization 0.0229394
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.128512 electrons x Angstroem
Tr[quadrupol] -14245.778255
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000483 eV
added-field ion interaction -7.540659 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29177E-02 rms(broyden)= 0.29175E-02
rms(prec ) = 0.40045E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5890
24.2818 12.0292 3.0396 3.0396 2.7415 1.9499 1.9499 1.5078 1.5078 1.3654
1.1432 1.1432 0.8760 0.8760 0.7988 0.7988 0.6557 0.6557 0.6623 0.6282
0.6282 0.5653 0.1050 0.4076 0.3759 0.3759 0.3237 0.3237 0.3354 0.3084
0.3084 0.2895 0.2069 0.2627 0.2576 0.2483 0.2468 0.2430 0.1913 0.1717
0.1674 0.1674 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.11124053
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406598.88999251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12688044
PAW double counting = 61595.18362508 -59973.67897989
entropy T*S EENTRO = -0.00039181
eigenvalues EBANDS = -2530.43166868
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92847439 eV
energy without entropy = -417.92808259 energy(sigma->0) = -417.92834379
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7097
total energy-change (2. order) :-0.3227141E-03 (-0.1578394E-05)
number of electron 674.0000011 magnetization 0.0172189
augmentation part 200.2315205 magnetization 0.0157593
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.133005 electrons x Angstroem
Tr[quadrupol] -14245.662187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000518 eV
added-field ion interaction -10.185367 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33302E-02 rms(broyden)= 0.33301E-02
rms(prec ) = 0.48664E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5760
24.3045 12.0684 2.8522 2.8522 2.7657 2.7657 1.5081 1.5081 1.5062 1.5062
1.1242 1.0509 1.0509 0.9959 0.8445 0.8445 0.6558 0.6558 0.6655 0.6655
0.5919 0.5919 0.5415 0.1050 0.3905 0.3905 0.3237 0.3237 0.3617 0.3146
0.3099 0.3064 0.2069 0.2756 0.2619 0.2579 0.2476 0.2476 0.2428 0.1913
0.1717 0.1674 0.1674 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.46649907
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406599.34396749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12842102
PAW double counting = 61594.83150292 -59973.32643545
entropy T*S EENTRO = -0.00039404
eigenvalues EBANDS = -2527.33523559
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92879711 eV
energy without entropy = -417.92840306 energy(sigma->0) = -417.92866576
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6655
total energy-change (2. order) :-0.3614586E-03 (-0.7157294E-06)
number of electron 674.0000011 magnetization 0.0080648
augmentation part 200.2315770 magnetization 0.0066932
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.133928 electrons x Angstroem
Tr[quadrupol] -14245.626588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000525 eV
added-field ion interaction -11.055214 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13785E-02 rms(broyden)= 0.13781E-02
rms(prec ) = 0.15586E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6165
24.1953 12.0557 3.8978 2.4611 2.1931 2.1931 1.4951 1.4951 1.4066 1.4066
0.8917 0.8917 0.8506 0.7296 0.7296 0.6057 0.6057 0.5734 0.4620 0.4620
0.0853 0.4090 0.3952 0.3561 0.1717 0.1674 0.1674 0.1649 0.1913 0.2070
0.3215 0.3054 0.3054 0.2871 0.2688 0.2431 0.2468 0.2502 0.2588 0.2558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.59664410
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406599.54340551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12883447
PAW double counting = 61594.45304159 -59972.94593443
entropy T*S EENTRO = -0.00038296
eigenvalues EBANDS = -2526.26876827
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92915857 eV
energy without entropy = -417.92877561 energy(sigma->0) = -417.92903091
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6702
total energy-change (2. order) :-0.3976433E-03 (-0.7062296E-06)
number of electron 674.0000011 magnetization 0.0048724
augmentation part 200.2318703 magnetization 0.0052339
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.134403 electrons x Angstroem
Tr[quadrupol] -14245.608761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000528 eV
added-field ion interaction -11.495436 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10646E-02 rms(broyden)= 0.10643E-02
rms(prec ) = 0.12947E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5924
24.1960 12.0383 3.9596 2.4814 2.2231 2.2231 1.4955 1.4955 1.4263 1.4263
0.9567 0.8815 0.8815 0.7221 0.7221 0.5912 0.5802 0.5802 0.4932 0.4932
0.0758 0.4576 0.3910 0.3612 0.3475 0.3231 0.1717 0.1674 0.1674 0.1649
0.1913 0.2070 0.3091 0.2987 0.2700 0.2645 0.2431 0.2459 0.2527 0.2564
0.2548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.15641902
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406599.67327623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12768684
PAW double counting = 61594.55577241 -59973.05381679
entropy T*S EENTRO = -0.00038637
eigenvalues EBANDS = -2525.69276753
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92955621 eV
energy without entropy = -417.92916984 energy(sigma->0) = -417.92942742
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4706
total energy-change (2. order) :-0.1213221E-03 (-0.1444855E-06)
number of electron 674.0000011 magnetization -0.0002832
augmentation part 200.2317762 magnetization 0.0009188
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.134699 electrons x Angstroem
Tr[quadrupol] -14245.609356
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000531 eV
added-field ion interaction -11.520780 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80099E-03 rms(broyden)= 0.80073E-03
rms(prec ) = 0.98597E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5828
24.2225 12.0037 4.0335 2.5025 2.1456 2.1456 1.9906 1.4925 1.4925 1.1825
1.1825 0.8798 0.8798 0.7378 0.7378 0.6446 0.6446 0.6061 0.6061 0.5460
0.4933 0.0847 0.3893 0.3893 0.3538 0.1717 0.1649 0.1674 0.1674 0.1913
0.2070 0.3238 0.3178 0.3033 0.2884 0.2687 0.2687 0.2571 0.2552 0.2432
0.2477 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.13107269
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406599.80866225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12806203
PAW double counting = 61594.39321549 -59972.89049219
entropy T*S EENTRO = -0.00038625
eigenvalues EBANDS = -2525.53329949
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92967753 eV
energy without entropy = -417.92929128 energy(sigma->0) = -417.92954878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4829
total energy-change (2. order) :-0.2535845E-03 (-0.1063176E-06)
number of electron 674.0000011 magnetization -0.0041038
augmentation part 200.2317072 magnetization -0.0017082
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.134941 electrons x Angstroem
Tr[quadrupol] -14245.608263
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000533 eV
added-field ion interaction -11.541442 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63658E-03 rms(broyden)= 0.63625E-03
rms(prec ) = 0.74795E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5839
24.2363 11.9706 4.2345 2.8639 2.4164 2.0520 2.0520 1.4925 1.4925 1.2833
1.2833 0.9351 0.9351 0.7704 0.7704 0.6485 0.6485 0.6333 0.6333 0.5339
0.0846 0.4931 0.4218 0.3905 0.3905 0.3590 0.1717 0.1649 0.1674 0.1674
0.1913 0.2070 0.3230 0.3136 0.3046 0.2859 0.2685 0.2685 0.2569 0.2551
0.2431 0.2480 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.11040810
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406599.93884271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12828305
PAW double counting = 61594.28684011 -59972.78361731
entropy T*S EENTRO = -0.00038500
eigenvalues EBANDS = -2525.38342980
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92993112 eV
energy without entropy = -417.92954612 energy(sigma->0) = -417.92980278
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5301
total energy-change (2. order) :-0.3849059E-03 (-0.2040053E-06)
number of electron 674.0000011 magnetization -0.0024326
augmentation part 200.2316234 magnetization 0.0005811
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.135274 electrons x Angstroem
Tr[quadrupol] -14245.605983
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000535 eV
added-field ion interaction -11.569937 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52454E-03 rms(broyden)= 0.52414E-03
rms(prec ) = 0.56994E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5843
24.2361 11.9619 4.6981 3.2373 2.2585 2.0784 2.0784 1.5037 1.5037 1.3648
1.3648 0.9184 0.9184 0.9111 0.7361 0.7361 0.6421 0.6421 0.6161 0.6161
0.5324 0.4949 0.0884 0.3958 0.3958 0.3581 0.3581 0.1717 0.1649 0.1674
0.1674 0.3227 0.1913 0.2070 0.3078 0.3024 0.2783 0.2669 0.2669 0.2562
0.2562 0.2431 0.2456 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.08191042
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406600.11442926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12855562
PAW double counting = 61594.22872287 -59972.72540109
entropy T*S EENTRO = -0.00038745
eigenvalues EBANDS = -2525.18009958
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93031602 eV
energy without entropy = -417.92992857 energy(sigma->0) = -417.93018687
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4894
total energy-change (2. order) :-0.3061407E-03 (-0.3013690E-06)
number of electron 674.0000011 magnetization -0.0003497
augmentation part 200.2315630 magnetization 0.0018348
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.135269 electrons x Angstroem
Tr[quadrupol] -14245.644111
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000535 eV
added-field ion interaction -10.762278 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51958E-03 rms(broyden)= 0.51918E-03
rms(prec ) = 0.67673E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5294
20.5798 11.7495 4.1596 2.7675 2.1862 2.1862 1.5336 1.5336 1.4663 1.2615
0.8739 0.8739 0.8348 0.7140 0.6805 0.6805 0.5680 0.5680 0.5127 0.0711
0.3973 0.3864 0.3864 0.1716 0.1648 0.1673 0.1673 0.1909 0.3469 0.3321
0.3074 0.2962 0.2962 0.2291 0.2723 0.2603 0.2603 0.2488 0.2457 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.88956993
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406600.26156114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12879397
PAW double counting = 61594.25750873 -59972.75460877
entropy T*S EENTRO = -0.00038650
eigenvalues EBANDS = -2525.84075083
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93062216 eV
energy without entropy = -417.93023566 energy(sigma->0) = -417.93049333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1366521E-03 (-0.5062766E-07)
number of electron 674.0000011 magnetization -0.0020768
augmentation part 200.2315534 magnetization -0.0006504
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.135194 electrons x Angstroem
Tr[quadrupol] -14245.661704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000535 eV
added-field ion interaction -10.352936 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35356E-03 rms(broyden)= 0.35298E-03
rms(prec ) = 0.43261E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5307
20.6396 11.7340 4.2415 3.3464 2.2298 2.2298 1.5277 1.5277 1.5157 1.2463
0.8662 0.8662 0.8837 0.8837 0.7027 0.7027 0.6049 0.5710 0.5710 0.0709
0.4355 0.3956 0.3956 0.3761 0.1909 0.1715 0.1648 0.1673 0.1673 0.3471
0.3281 0.2288 0.3072 0.3003 0.2860 0.2683 0.2634 0.2634 0.2460 0.2460
0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.29891239
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406600.25451229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12860611
PAW double counting = 61594.33134806 -59972.82901944
entropy T*S EENTRO = -0.00038746
eigenvalues EBANDS = -2526.25651864
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93075882 eV
energy without entropy = -417.93037135 energy(sigma->0) = -417.93062966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3566
total energy-change (2. order) :-0.2416410E-03 (-0.5320205E-07)
number of electron 674.0000011 magnetization -0.0016784
augmentation part 200.2315695 magnetization -0.0001072
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.135054 electrons x Angstroem
Tr[quadrupol] -14245.698924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000534 eV
added-field ion interaction -9.536363 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37940E-03 rms(broyden)= 0.37885E-03
rms(prec ) = 0.45686E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5298
20.6423 11.7542 4.3766 3.8185 2.2452 2.2452 1.5048 1.5048 1.5935 1.2966
1.2338 0.8709 0.8709 0.8126 0.7066 0.6837 0.6837 0.5731 0.5731 0.0730
0.5007 0.3934 0.3934 0.3928 0.1717 0.1648 0.1673 0.1673 0.1909 0.3583
0.3281 0.2288 0.3050 0.3050 0.3124 0.2848 0.2589 0.2589 0.2656 0.2461
0.2461 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.11548683
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406600.30197763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12850856
PAW double counting = 61594.32296865 -59972.82086309
entropy T*S EENTRO = -0.00038892
eigenvalues EBANDS = -2527.02554730
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93100046 eV
energy without entropy = -417.93061153 energy(sigma->0) = -417.93087082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3707
total energy-change (2. order) :-0.1806276E-03 (-0.5666087E-07)
number of electron 674.0000011 magnetization -0.0012935
augmentation part 200.2315415 magnetization -0.0000626
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.134997 electrons x Angstroem
Tr[quadrupol] -14245.736680
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000533 eV
added-field ion interaction -8.726766 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25419E-03 rms(broyden)= 0.25338E-03
rms(prec ) = 0.28596E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5375
20.6557 11.7749 4.9141 4.0492 2.2980 2.2980 1.5163 1.5163 1.7412 1.5053
1.2348 0.8771 0.8771 0.7870 0.7870 0.7067 0.7067 0.5807 0.5807 0.5475
0.0721 0.4395 0.3896 0.3896 0.3949 0.3534 0.1717 0.1648 0.1673 0.1673
0.1908 0.3276 0.2279 0.3056 0.3012 0.2900 0.2804 0.2594 0.2594 0.2653
0.2459 0.2459 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.92508354
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406600.34624965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12850470
PAW double counting = 61594.32247173 -59972.82046987
entropy T*S EENTRO = -0.00038797
eigenvalues EBANDS = -2527.79094600
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93118108 eV
energy without entropy = -417.93079311 energy(sigma->0) = -417.93105176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) :-0.1463729E-03 (-0.6526561E-07)
number of electron 674.0000011 magnetization -0.0021613
augmentation part 200.2315234 magnetization -0.0012455
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.135000 electrons x Angstroem
Tr[quadrupol] -14245.754206
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000533 eV
added-field ion interaction -8.324145 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15822E-03 rms(broyden)= 0.15691E-03
rms(prec ) = 0.18186E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5524
20.5525 11.7425 6.2830 4.0256 2.3380 2.3380 1.9004 1.5214 1.5214 1.4394
1.3745 0.9652 0.8541 0.8541 0.8211 0.6996 0.6996 0.6048 0.6048 0.5559
0.5284 0.0741 0.4034 0.4034 0.3920 0.3708 0.1717 0.1649 0.1673 0.1673
0.1908 0.3356 0.3282 0.3071 0.3023 0.2274 0.2826 0.2642 0.2642 0.2647
0.2579 0.2459 0.2459 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.32770547
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406600.37187236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12846463
PAW double counting = 61594.32485858 -59972.82290380
entropy T*S EENTRO = -0.00038987
eigenvalues EBANDS = -2528.16800256
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93132746 eV
energy without entropy = -417.93093759 energy(sigma->0) = -417.93119750
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3354
total energy-change (2. order) :-0.7565130E-04 (-0.4075311E-07)
number of electron 674.0000011 magnetization -0.0020554
augmentation part 200.2315342 magnetization -0.0010837
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.134899 electrons x Angstroem
Tr[quadrupol] -14245.793426
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000532 eV
added-field ion interaction -7.512960 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18205E-03 rms(broyden)= 0.18092E-03
rms(prec ) = 0.20348E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2715
11.9696 6.2353 6.2353 3.6633 2.4903 2.1722 1.9690 1.4584 1.4584 1.0536
1.0536 0.8162 0.8162 0.7184 0.7184 0.7170 0.5681 0.5681 0.5538 0.0638
0.4438 0.4011 0.3760 0.1715 0.1647 0.1672 0.1672 0.3314 0.3314 0.3271
0.3174 0.3023 0.2852 0.2727 0.2378 0.2642 0.2602 0.2529 0.2425 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.13889124
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406600.37907955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12840388
PAW double counting = 61594.30593110 -59972.80392876
entropy T*S EENTRO = -0.00038982
eigenvalues EBANDS = -2528.97204365
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93140311 eV
energy without entropy = -417.93101328 energy(sigma->0) = -417.93127317
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3256
total energy-change (2. order) :-0.4101433E-04 (-0.4169557E-07)
number of electron 674.0000011 magnetization -0.0011713
augmentation part 200.2315304 magnetization -0.0003876
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.134895 electrons x Angstroem
Tr[quadrupol] -14245.833023
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000532 eV
added-field ion interaction -6.707810 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12334E-03 rms(broyden)= 0.12168E-03
rms(prec ) = 0.13122E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2950
12.0011 7.5119 5.8130 3.6949 2.6749 2.2332 1.9830 1.5990 1.5017 1.0978
1.0978 0.9138 0.9138 0.7435 0.7435 0.6761 0.6761 0.5668 0.5668 0.5022
0.0700 0.4360 0.4010 0.3771 0.1716 0.1647 0.1672 0.1672 0.3366 0.3366
0.3156 0.3016 0.2870 0.2785 0.2785 0.2346 0.2403 0.2644 0.2594 0.2463
0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.94404064
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406600.38421458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12839759
PAW double counting = 61594.28965902 -59972.78759366
entropy T*S EENTRO = -0.00038913
eigenvalues EBANDS = -2529.77215644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93144412 eV
energy without entropy = -417.93105499 energy(sigma->0) = -417.93131441
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3179
total energy-change (2. order) :-0.3229837E-04 (-0.3760330E-07)
number of electron 674.0000011 magnetization -0.0007198
augmentation part 200.2315159 magnetization -0.0002732
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.134946 electrons x Angstroem
Tr[quadrupol] -14245.893188
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000533 eV
added-field ion interaction -5.502435 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12876E-03 rms(broyden)= 0.12716E-03
rms(prec ) = 0.16660E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3065
12.0743 8.6394 5.4789 3.6771 2.8502 2.2422 2.0100 1.7741 1.4907 1.0918
1.0918 0.9743 0.9743 0.7471 0.7471 0.6891 0.6891 0.6050 0.5614 0.5614
0.0510 0.4471 0.4055 0.1647 0.1672 0.1672 0.1715 0.3815 0.3482 0.3482
0.2133 0.3397 0.3084 0.3084 0.3019 0.2787 0.2384 0.2643 0.2422 0.2465
0.2518 0.2592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.14941500
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406600.38486155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12841282
PAW double counting = 61594.29484531 -59972.79274150
entropy T*S EENTRO = -0.00039054
eigenvalues EBANDS = -2530.97696840
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93147642 eV
energy without entropy = -417.93108588 energy(sigma->0) = -417.93134624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2801
total energy-change (2. order) :-0.1370707E-04 (-0.2106554E-07)
number of electron 674.0000011 magnetization -0.0007944
augmentation part 200.2315091 magnetization -0.0005208
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.134978 electrons x Angstroem
Tr[quadrupol] -14245.913180
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000533 eV
added-field ion interaction -5.101010 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82607E-04 rms(broyden)= 0.80102E-04
rms(prec ) = 0.10433E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3162
12.1477 9.3421 5.4529 3.6331 2.9958 2.2007 2.0218 1.9323 1.4743 1.0974
1.0974 1.1404 0.8676 0.8676 0.7434 0.7088 0.7088 0.6459 0.5531 0.5531
0.5742 0.0542 0.4457 0.4032 0.3764 0.3653 0.1647 0.1673 0.1673 0.1715
0.1921 0.3397 0.3192 0.3113 0.3020 0.2814 0.2724 0.2393 0.2641 0.2582
0.2476 0.2476 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.55084038
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406600.38526829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12841581
PAW double counting = 61594.29607795 -59972.79395580
entropy T*S EENTRO = -0.00038974
eigenvalues EBANDS = -2531.37802288
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93149013 eV
energy without entropy = -417.93110039 energy(sigma->0) = -417.93136021
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2535
total energy-change (2. order) :-0.7365059E-05 (-0.1292767E-07)
number of electron 674.0000011 magnetization -0.0007944
augmentation part 200.2315091 magnetization -0.0005208
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.134984 electrons x Angstroem
Tr[quadrupol] -14245.933386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000533 eV
added-field ion interaction -4.698507 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.95334327
Ewald energy TEWEN = 356686.70017913
-Hartree energ DENC = -406600.37906486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12838230
PAW double counting = 61594.30181278 -59972.79972536
entropy T*S EENTRO = -0.00038996
eigenvalues EBANDS = -2531.78666810
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93149749 eV
energy without entropy = -417.93110753 energy(sigma->0) = -417.93136751
--------------------------------------------------------------------------------------------------------
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 -73.8295 2 -73.8315 3 -73.8362 4 -73.8407 5 -73.8168
6 -73.8109 7 -73.8197 8 -73.8198 9 -73.8473 10 -73.8260
11 -73.8436 12 -73.8176 13 -73.8361 14 -73.8414 15 -73.8443
16 -73.8283 17 -74.3572 18 -74.3596 19 -74.3418 20 -74.3306
21 -74.3605 22 -74.3543 23 -74.3403 24 -74.3567 25 -74.3268
26 -74.3514 27 -74.3489 28 -74.3553 29 -74.3642 30 -74.3631
31 -74.3578 32 -74.3252 33 -74.3521 34 -74.3434 35 -74.3550
36 -74.3571 37 -74.3543 38 -74.3466 39 -74.3487 40 -74.3571
41 -74.3297 42 -74.3416 43 -74.3386 44 -74.3271 45 -74.3225
46 -74.3461 47 -74.3722 48 -74.3462 49 -73.8324 50 -73.8496
51 -73.8488 52 -73.8633 53 -74.2148 54 -73.8125 55 -73.8388
56 -73.8570 57 -73.8625 58 -73.8394 59 -73.8466 60 -73.8332
61 -73.8610 62 -73.8241 63 -73.8115 64 -73.8589 65 -40.2822
66 -40.1582 67 -39.6358 68 -40.6693 69 -76.9898 70 -77.1944
71 -77.0101 72 -75.9426 73 -95.1443
E-fermi : -0.1851 XC(G=0): -5.1099 alpha+bet : -5.3908
Fermi energy: -0.1851122137
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5988 1.00000
2 -21.5931 1.00000
3 -21.2226 1.00000
4 -20.5965 1.00000
5 -12.7842 1.00000
6 -9.9011 1.00000
7 -9.7762 1.00000
8 -9.4814 1.00000
9 -8.4328 1.00000
10 -7.9626 1.00000
11 -7.9390 1.00000
12 -7.9379 1.00000
13 -7.9347 1.00000
14 -7.9317 1.00000
15 -7.9291 1.00000
16 -7.7561 1.00000
17 -7.3067 1.00000
18 -7.2550 1.00000
19 -7.1879 1.00000
20 -7.0185 1.00000
21 -7.0063 1.00000
22 -7.0021 1.00000
23 -6.9521 1.00000
24 -6.8652 1.00000
25 -6.8629 1.00000
26 -6.8613 1.00000
27 -6.8513 1.00000
28 -6.8486 1.00000
29 -6.8457 1.00000
30 -6.8427 1.00000
31 -6.8367 1.00000
32 -6.6336 1.00000
33 -6.4009 1.00000
34 -6.3977 1.00000
35 -6.3834 1.00000
36 -6.1110 1.00000
37 -6.1087 1.00000
38 -6.1028 1.00000
39 -6.1000 1.00000
40 -6.0984 1.00000
41 -6.0968 1.00000
42 -6.0950 1.00000
43 -6.0934 1.00000
44 -6.0898 1.00000
45 -6.0874 1.00000
46 -6.0846 1.00000
47 -6.0829 1.00000
48 -6.0802 1.00000
49 -6.0769 1.00000
50 -6.0720 1.00000
51 -6.0045 1.00000
52 -6.0008 1.00000
53 -5.9965 1.00000
54 -5.9374 1.00000
55 -5.9333 1.00000
56 -5.9261 1.00000
57 -5.9255 1.00000
58 -5.9219 1.00000
59 -5.9127 1.00000
60 -5.7582 1.00000
61 -5.7535 1.00000
62 -5.7488 1.00000
63 -5.7407 1.00000
64 -5.7315 1.00000
65 -5.7205 1.00000
66 -5.6180 1.00000
67 -5.6154 1.00000
68 -5.6112 1.00000
69 -5.6095 1.00000
70 -5.6033 1.00000
71 -5.6012 1.00000
72 -5.5192 1.00000
73 -5.2814 1.00000
74 -5.2655 1.00000
75 -5.2639 1.00000
76 -5.2621 1.00000
77 -5.2583 1.00000
78 -5.2518 1.00000
79 -5.2162 1.00000
80 -5.1750 1.00000
81 -5.1668 1.00000
82 -5.1442 1.00000
83 -5.1088 1.00000
84 -5.1064 1.00000
85 -5.1009 1.00000
86 -5.0973 1.00000
87 -5.0922 1.00000
88 -5.0790 1.00000
89 -5.0646 1.00000
90 -5.0610 1.00000
91 -5.0595 1.00000
92 -5.0582 1.00000
93 -5.0523 1.00000
94 -5.0477 1.00000
95 -4.7497 1.00000
96 -4.6665 1.00000
97 -4.6545 1.00000
98 -4.6538 1.00000
99 -4.6436 1.00000
100 -4.6379 1.00000
101 -4.6196 1.00000
102 -4.6016 1.00000
103 -4.6012 1.00000
104 -4.5987 1.00000
105 -4.5950 1.00000
106 -4.5917 1.00000
107 -4.5890 1.00000
108 -4.5867 1.00000
109 -4.5833 1.00000
110 -4.5821 1.00000
111 -4.5776 1.00000
112 -4.5699 1.00000
113 -4.5154 1.00000
114 -4.4602 1.00000
115 -4.4576 1.00000
116 -4.4558 1.00000
117 -4.4525 1.00000
118 -4.4483 1.00000
119 -4.3622 1.00000
120 -4.1859 1.00000
121 -4.1818 1.00000
122 -4.1783 1.00000
123 -4.1698 1.00000
124 -4.1665 1.00000
125 -4.1616 1.00000
126 -4.1595 1.00000
127 -4.1557 1.00000
128 -4.1443 1.00000
129 -4.0973 1.00000
130 -4.0894 1.00000
131 -4.0732 1.00000
132 -4.0431 1.00000
133 -4.0223 1.00000
134 -4.0130 1.00000
135 -4.0104 1.00000
136 -4.0036 1.00000
137 -4.0030 1.00000
138 -3.9905 1.00000
139 -3.9128 1.00000
140 -3.8817 1.00000
141 -3.8736 1.00000
142 -3.8720 1.00000
143 -3.8672 1.00000
144 -3.8609 1.00000
145 -3.8455 1.00000
146 -3.8427 1.00000
147 -3.8401 1.00000
148 -3.8361 1.00000
149 -3.7613 1.00000
150 -3.7300 1.00000
151 -3.7283 1.00000
152 -3.6433 1.00000
153 -3.6401 1.00000
154 -3.6371 1.00000
155 -3.6345 1.00000
156 -3.6241 1.00000
157 -3.6046 1.00000
158 -3.5368 1.00000
159 -3.5247 1.00000
160 -3.5216 1.00000
161 -3.3990 1.00000
162 -3.3893 1.00000
163 -3.3840 1.00000
164 -3.3808 1.00000
165 -3.3748 1.00000
166 -3.3717 1.00000
167 -3.3040 1.00000
168 -3.2852 1.00000
169 -3.2836 1.00000
170 -3.2818 1.00000
171 -3.2704 1.00000
172 -3.2680 1.00000
173 -3.2615 1.00000
174 -3.2575 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) -37.81487
E6 (eV) : -20.0049
E8 (eV) : -17.8100
% 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 392123.26365391946.07480************ -250.36151 -166.53748 122.78401
Hartree402446.51125402270.97890************ -207.21309 -139.42375 89.67610
E(xc) -2991.50996 -2991.38938 -3009.72181 -0.14432 -0.17227 0.10735
Local ************************813345.92227 454.82747 309.42995 -206.93196
n-local 304.35380 300.69905 242.54337 0.61013 1.79975 2.11060
augment 3337.73485 3338.92606 3448.74653 -0.26763 -1.18914 -0.84160
Kinetic 9878.41051 9863.59312 10143.39744 2.25043 -3.02748 -6.22941
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.78823 -39.73428 -26.91540 0.02781 0.01937 -0.01106
-------------------------------------------------------------------------------------
Total -68.28247 -67.54113 -2.44600 -0.27071 0.89895 0.66403
in kB -35.37421 -34.99016 -1.26717 -0.14024 0.46571 0.34400
external pressure = -23.88 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)
-----------------------------------------------------------------------------------
10.96125 6.34706 0.04650 0.000240 0.002839 -0.007314
9.57697 8.74981 0.04512 0.001248 0.001353 -0.004706
8.19139 6.34891 0.05993 0.000380 0.004025 0.007690
6.80497 8.74822 0.06069 0.003218 0.001843 0.006293
12.34604 3.94666 0.04361 -0.000346 0.003290 -0.014996
10.96272 1.54806 0.04698 -0.000270 -0.000181 -0.008170
9.57790 3.94773 0.05027 0.001006 0.002134 -0.003006
2.64654 1.54795 0.03868 0.000771 -0.000592 -0.012223
15.12144 8.74887 0.06161 -0.001122 0.001595 0.005628
13.73323 6.34945 0.05155 0.002276 0.001807 -0.004900
12.34697 8.74894 0.05202 0.000362 0.001850 -0.006334
5.42040 6.34877 0.05919 0.001572 0.005313 0.011690
8.19180 1.54769 0.04914 0.002398 0.000474 -0.004401
6.80705 3.94812 0.05927 0.001707 0.002662 -0.004106
5.41897 1.54644 0.05172 0.001102 0.001687 -0.010795
4.03345 3.94647 0.05001 0.000055 0.004552 -0.015566
12.34695 7.14480 2.34292 -0.000982 -0.003161 -0.004789
10.95865 4.74243 2.34559 0.002428 -0.005840 -0.008095
9.57427 7.14890 2.34548 0.002040 -0.002028 -0.000005
13.73363 4.74483 2.33580 -0.005620 -0.007689 -0.013999
10.96074 9.54414 2.34752 0.001002 0.002668 -0.007616
4.03254 2.34281 2.33972 -0.002642 0.000486 -0.017101
8.19180 9.54499 2.34078 0.000448 -0.000063 -0.001576
12.34437 2.33845 2.33760 -0.000778 -0.001289 -0.009519
8.18585 4.74862 2.35736 -0.003394 -0.005718 -0.000147
6.79903 7.14168 2.37004 0.000394 -0.006031 0.003524
5.41814 4.74581 2.35439 -0.004701 -0.012399 -0.005516
15.12316 7.14212 2.36061 -0.006574 -0.005194 0.002877
9.57670 2.34120 2.34543 -0.004151 -0.003956 0.000037
13.73175 9.54303 2.34800 -0.001906 -0.005486 0.001884
6.80394 2.34300 2.34706 -0.004352 -0.000690 -0.004305
16.50602 9.53295 2.35985 -0.003274 -0.003892 0.002349
5.42129 3.13220 4.60088 -0.007842 -0.012985 0.003785
4.02586 5.53207 4.60385 0.003031 -0.005076 0.021993
2.63044 3.13230 4.58299 -0.006196 -0.009609 0.000482
12.33790 5.53139 4.59155 -0.003132 -0.007570 0.003500
6.80840 0.74055 4.60394 -0.003720 -0.007842 0.009967
10.95910 7.93507 4.60169 -0.005504 -0.004681 0.009496
4.02801 0.73773 4.59944 -0.004132 -0.006614 0.002459
13.72988 7.94243 4.60415 -0.002502 -0.010571 0.013387
9.57110 5.53347 4.60902 -0.006150 -0.004800 0.010253
8.19695 3.13949 4.60624 -0.009342 -0.008884 0.014204
6.79524 5.53642 4.63395 -0.010951 -0.003404 0.030898
10.95388 3.13498 4.61055 -0.001263 -0.012696 0.004822
8.18940 7.93941 4.60925 -0.004891 -0.012165 0.022593
1.25319 0.73204 4.60092 -0.007419 -0.004724 0.009770
5.41618 7.91676 4.65368 -0.004635 -0.017556 0.024169
9.57845 0.73650 4.60276 -0.004519 -0.010936 0.017432
6.81193 3.89579 6.90671 -0.012773 -0.004228 -0.016788
5.41467 1.51599 6.90420 -0.010746 -0.011069 -0.021917
4.00505 3.88736 6.85938 0.004269 0.005218 -0.015441
8.18841 1.52549 6.91660 -0.006599 -0.015254 -0.008631
5.40282 6.30066 6.94383 0.000372 0.002032 0.026564
15.10383 8.74393 6.90711 -0.003463 -0.018678 -0.004978
13.69606 6.32997 6.87225 0.006574 -0.016818 -0.013261
12.33770 8.73333 6.90301 -0.005524 -0.014754 -0.009239
2.63668 1.51933 6.90111 -0.008178 -0.006449 -0.020017
12.33308 3.92437 6.90503 -0.004847 -0.010612 -0.025409
10.95640 1.52949 6.91067 -0.006018 -0.013530 0.000065
9.57262 3.92485 6.93989 -0.005047 -0.006390 -0.029998
9.56984 8.72577 6.90386 -0.006374 -0.010754 -0.005974
8.19997 6.32448 6.91831 -0.009746 -0.001464 -0.045799
6.80886 8.73636 6.91399 -0.009692 -0.016968 0.003228
10.95059 6.32727 6.90762 -0.004822 -0.009366 -0.010806
8.77668 3.20123 9.24041 -0.004041 -0.137943 -0.438983
8.33381 5.64927 9.06541 -0.014579 -0.001968 -0.620603
5.60727 5.15599 9.45105 0.218685 -0.163018 0.160990
5.40314 6.72479 9.55319 -0.060998 -0.129252 -0.025949
8.34591 5.72460 10.06074 0.089439 0.114462 0.756075
5.07238 5.92673 9.08952 -0.094470 0.691151 0.100016
8.83422 3.25756 10.23073 -0.060371 0.104053 0.309264
6.46944 4.10147 10.30674 0.449632 -0.038688 0.020466
7.84366 4.39047 10.81705 -0.344053 -0.123967 -0.134876
-----------------------------------------------------------------------------------
total drift: 0.000087 -0.000508 -0.001771
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.7463663952 eV
energy without entropy= -455.7459764359 energy(sigma->0) = -455.74623641
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.213 7.203 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.791
5 0.374 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 0.375 0.214 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.376 0.213 7.203 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 0.214 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.365 0.273 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 7.836
22 0.365 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.365 0.273 7.196 7.834
25 0.365 0.272 7.200 7.837
26 0.365 0.272 7.197 7.834
27 0.365 0.273 7.198 7.836
28 0.365 0.273 7.197 7.835
29 0.365 0.273 7.195 7.833
30 0.366 0.274 7.196 7.836
31 0.366 0.273 7.197 7.836
32 0.365 0.272 7.201 7.837
33 0.365 0.273 7.198 7.837
34 0.366 0.274 7.199 7.839
35 0.366 0.274 7.198 7.838
36 0.366 0.274 7.197 7.837
37 0.365 0.272 7.198 7.835
38 0.365 0.272 7.198 7.835
39 0.365 0.272 7.198 7.834
40 0.366 0.273 7.197 7.836
41 0.365 0.271 7.200 7.836
42 0.365 0.272 7.198 7.836
43 0.366 0.273 7.197 7.836
44 0.365 0.272 7.200 7.837
45 0.365 0.271 7.202 7.838
46 0.365 0.272 7.198 7.835
47 0.366 0.274 7.192 7.831
48 0.366 0.273 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 7.214 7.804
52 0.377 0.218 7.202 7.797
53 0.357 0.244 7.164 7.764
54 0.374 0.212 7.210 7.797
55 0.374 0.212 7.212 7.798
56 0.376 0.216 7.201 7.793
57 0.376 0.216 7.200 7.793
58 0.376 0.214 7.203 7.793
59 0.376 0.215 7.201 7.792
60 0.378 0.219 7.209 7.806
61 0.376 0.216 7.200 7.792
62 0.380 0.221 7.218 7.819
63 0.374 0.212 7.209 7.795
64 0.376 0.216 7.201 7.793
65 1.137 0.638 0.338 2.113
66 1.140 0.663 0.336 2.139
67 1.127 0.726 0.341 2.195
68 1.166 0.613 0.346 2.125
69 0.150 0.635 0.000 0.786
70 0.147 0.641 0.000 0.787
71 0.151 0.634 0.000 0.785
72 0.152 0.629 0.000 0.781
73 0.518 0.671 0.099 1.288
--------------------------------------------------
tot 29.37 21.47 462.30 513.13
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 -0.000 -0.000
2 0.000 0.000 -0.000 -0.000
3 0.000 0.000 -0.000 -0.000
4 0.000 0.000 -0.000 -0.000
5 -0.000 0.000 -0.000 -0.000
6 0.000 0.000 -0.000 -0.000
7 0.000 0.000 -0.000 -0.000
8 0.000 0.000 -0.000 -0.000
9 0.000 0.000 -0.000 -0.000
10 0.000 0.000 -0.000 -0.000
11 0.000 0.000 -0.000 -0.000
12 0.000 0.000 -0.000 -0.000
13 0.000 0.000 -0.000 -0.000
14 0.000 0.000 -0.000 -0.000
15 0.000 0.000 -0.000 -0.000
16 0.000 0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 -0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -0.000
24 -0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.000 -0.000
26 -0.000 0.000 -0.000 -0.000
27 -0.000 0.000 -0.000 -0.000
28 -0.000 0.000 -0.000 -0.000
29 -0.000 0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 -0.000 0.000 -0.000 -0.000
32 -0.000 0.000 -0.000 -0.000
33 -0.000 0.000 -0.000 -0.000
34 -0.000 0.000 -0.000 -0.000
35 -0.000 0.000 -0.000 -0.000
36 -0.000 0.000 -0.000 -0.000
37 -0.000 0.000 -0.000 -0.000
38 -0.000 0.000 -0.000 -0.000
39 -0.000 0.000 -0.000 -0.000
40 0.000 0.000 -0.000 -0.000
41 -0.000 0.000 -0.000 -0.000
42 -0.000 0.000 -0.000 -0.000
43 -0.000 0.000 -0.000 -0.000
44 -0.000 0.000 -0.000 -0.000
45 -0.000 0.000 -0.000 -0.000
46 -0.000 0.000 -0.000 -0.000
47 -0.000 0.000 -0.000 -0.000
48 -0.000 0.000 -0.000 -0.000
49 -0.000 0.000 -0.000 -0.000
50 -0.000 0.000 -0.000 -0.000
51 -0.000 0.000 -0.000 -0.000
52 0.000 0.000 -0.000 -0.000
53 -0.000 0.000 -0.000 -0.000
54 -0.000 0.000 -0.000 -0.000
55 -0.000 0.000 -0.000 -0.000
56 0.000 0.000 -0.000 -0.000
57 0.000 0.000 -0.000 -0.000
58 -0.000 0.000 -0.000 -0.000
59 0.000 0.000 -0.000 -0.000
60 -0.000 0.000 -0.000 -0.000
61 -0.000 0.000 -0.000 -0.000
62 -0.000 0.000 -0.000 -0.000
63 -0.000 0.000 -0.000 -0.000
64 -0.000 0.000 -0.000 -0.000
65 0.000 0.000 -0.000 0.000
66 0.000 0.000 0.000 0.000
67 0.000 -0.000 -0.000 0.000
68 -0.000 -0.000 -0.000 -0.000
69 -0.000 -0.000 0.000 -0.000
70 -0.000 -0.000 0.000 -0.000
71 -0.000 -0.000 0.000 -0.000
72 -0.000 -0.000 0.000 -0.000
73 0.000 0.000 -0.000 0.000
--------------------------------------------------
tot -0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5142.226
User time (sec): 4184.010
System time (sec): 958.216
Elapsed time (sec): 5149.178
Maximum memory used (kb): 218868.
Average memory used (kb): N/A
Minor page faults: 168246
Major page faults: 0
Voluntary context switches: 3059