./iterations/neb0_image05_iter39_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 15:49:31
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.658 0.661 0.002- 7 2.77 3 2.77 5 2.77 10 2.77 11 2.77 2 2.77 17 2.80 19 2.80
18 2.80
2 0.408 0.911 0.002- 15 2.77 11 2.77 8 2.77 4 2.77 3 2.77 1 2.77 23 2.80 21 2.80
19 2.80
3 0.408 0.661 0.002- 1 2.77 14 2.77 12 2.77 4 2.77 2 2.77 7 2.77 19 2.79 25 2.80
26 2.81
4 0.158 0.911 0.002- 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 6 2.77 23 2.79 32 2.80
26 2.81
5 0.908 0.411 0.002- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.80 24 2.80
18 2.80
6 0.908 0.161 0.002- 5 2.77 7 2.77 8 2.77 13 2.77 9 2.77 4 2.77 24 2.79 29 2.80
32 2.82
7 0.658 0.411 0.002- 5 2.77 1 2.77 6 2.77 14 2.77 13 2.77 3 2.77 18 2.79 29 2.80
25 2.81
8 0.158 0.161 0.001- 16 2.77 5 2.77 6 2.77 2 2.77 4 2.77 15 2.77 24 2.80 22 2.80
23 2.80
9 0.908 0.911 0.002- 4 2.77 6 2.77 13 2.77 12 2.77 10 2.77 11 2.77 30 2.79 32 2.79
28 2.80
10 0.908 0.661 0.002- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.77 20 2.79 17 2.79
28 2.81
11 0.658 0.911 0.002- 2 2.77 15 2.77 10 2.77 1 2.77 13 2.77 9 2.77 30 2.79 17 2.80
21 2.80
12 0.158 0.661 0.002- 4 2.77 3 2.77 9 2.77 14 2.77 16 2.77 10 2.77 28 2.80 27 2.80
26 2.80
13 0.658 0.161 0.002- 6 2.77 14 2.77 7 2.77 9 2.77 15 2.77 11 2.77 29 2.80 31 2.80
30 2.80
14 0.408 0.411 0.002- 13 2.77 7 2.77 3 2.77 12 2.77 16 2.77 15 2.77 31 2.79 25 2.80
27 2.80
15 0.408 0.161 0.002- 2 2.77 11 2.77 16 2.77 8 2.77 13 2.77 14 2.77 22 2.79 31 2.80
21 2.80
16 0.158 0.411 0.002- 8 2.77 15 2.77 14 2.77 12 2.77 5 2.77 10 2.77 20 2.79 22 2.79
27 2.80
17 0.742 0.744 0.081- 38 2.77 40 2.77 36 2.77 30 2.77 21 2.77 20 2.77 19 2.77 18 2.77
28 2.78 10 2.79 11 2.80 1 2.80
18 0.741 0.494 0.081- 36 2.75 41 2.77 29 2.77 25 2.77 17 2.77 24 2.77 20 2.77 19 2.78
44 2.78 7 2.79 5 2.80 1 2.80
19 0.491 0.745 0.081- 38 2.76 23 2.77 45 2.77 21 2.77 25 2.77 17 2.77 26 2.77 18 2.78
41 2.78 3 2.79 1 2.80 2 2.80
20 0.992 0.494 0.080- 36 2.77 35 2.77 34 2.77 28 2.77 27 2.77 17 2.77 22 2.77 18 2.77
24 2.78 16 2.79 10 2.79 5 2.80
21 0.492 0.994 0.081- 39 2.76 37 2.77 19 2.77 23 2.77 38 2.77 22 2.77 30 2.77 17 2.77
31 2.77 11 2.80 15 2.80 2 2.80
22 0.242 0.244 0.081- 35 2.76 33 2.77 31 2.77 39 2.77 23 2.77 21 2.77 20 2.77 27 2.77
24 2.77 15 2.79 16 2.79 8 2.80
23 0.242 0.994 0.081- 39 2.76 19 2.77 21 2.77 46 2.77 24 2.77 22 2.77 32 2.77 26 2.78
45 2.78 4 2.79 2 2.80 8 2.80
24 0.992 0.244 0.081- 35 2.75 29 2.77 23 2.77 46 2.77 18 2.77 22 2.77 32 2.78 20 2.78
44 2.78 6 2.79 8 2.80 5 2.80
25 0.491 0.495 0.081- 41 2.76 42 2.77 26 2.77 27 2.77 19 2.77 18 2.77 31 2.77 29 2.78
43 2.78 14 2.80 3 2.80 7 2.81
26 0.241 0.744 0.081- 45 2.76 32 2.76 28 2.76 27 2.77 25 2.77 19 2.77 43 2.78 23 2.78
47 2.78 12 2.80 3 2.81 4 2.81
27 0.242 0.494 0.081- 34 2.76 26 2.77 28 2.77 33 2.77 25 2.77 20 2.77 31 2.77 22 2.77
43 2.78 14 2.80 12 2.80 16 2.80
28 0.992 0.744 0.081- 40 2.76 32 2.76 26 2.76 34 2.76 27 2.77 20 2.77 30 2.77 17 2.78
47 2.79 12 2.80 9 2.80 10 2.81
29 0.742 0.244 0.081- 42 2.77 44 2.77 48 2.77 24 2.77 18 2.77 30 2.77 31 2.77 25 2.78
32 2.78 13 2.80 6 2.80 7 2.80
30 0.742 0.994 0.081- 37 2.76 48 2.76 40 2.77 17 2.77 21 2.77 31 2.77 29 2.77 32 2.77
28 2.77 9 2.79 11 2.79 13 2.80
31 0.492 0.244 0.081- 33 2.76 37 2.77 22 2.77 42 2.77 21 2.77 30 2.77 29 2.77 27 2.77
25 2.77 14 2.79 15 2.80 13 2.80
32 0.992 0.993 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 24 2.78 29 2.78
9 2.79 4 2.80 47 2.81 6 2.82
33 0.326 0.326 0.158- 31 2.76 37 2.77 27 2.77 43 2.77 22 2.77 51 2.77 39 2.77 42 2.77
34 2.78 35 2.79 49 2.80 50 2.81
34 0.075 0.576 0.159- 47 2.76 27 2.76 28 2.76 20 2.77 43 2.77 36 2.77 35 2.78 33 2.78
40 2.78 55 2.79 51 2.79 53 2.81
35 0.074 0.326 0.158- 24 2.75 22 2.76 51 2.76 44 2.77 20 2.77 36 2.77 46 2.77 39 2.77
34 2.78 33 2.79 58 2.81 57 2.82
36 0.825 0.576 0.158- 18 2.75 20 2.77 44 2.77 35 2.77 17 2.77 41 2.77 38 2.77 55 2.77
34 2.77 40 2.78 64 2.81 58 2.82
37 0.575 0.077 0.158- 30 2.76 33 2.77 40 2.77 31 2.77 21 2.77 48 2.77 42 2.77 39 2.78
38 2.78 50 2.80 52 2.80 56 2.80
38 0.575 0.826 0.158- 19 2.76 17 2.77 45 2.77 21 2.77 36 2.77 40 2.77 41 2.77 39 2.78
37 2.78 56 2.80 61 2.80 64 2.81
39 0.325 0.077 0.158- 21 2.76 23 2.76 45 2.77 22 2.77 33 2.77 35 2.77 46 2.77 38 2.78
37 2.78 50 2.80 57 2.80 61 2.81
40 0.825 0.827 0.158- 28 2.76 30 2.77 17 2.77 37 2.77 48 2.77 38 2.77 47 2.77 34 2.78
36 2.78 55 2.78 54 2.80 56 2.80
41 0.575 0.576 0.159- 25 2.76 42 2.76 36 2.77 44 2.77 18 2.77 38 2.77 45 2.77 43 2.78
19 2.78 64 2.80 62 2.80 60 2.83
42 0.576 0.327 0.159- 44 2.76 41 2.76 25 2.77 29 2.77 31 2.77 37 2.77 48 2.77 33 2.77
43 2.78 49 2.79 52 2.82 60 2.82
43 0.325 0.577 0.160- 47 2.75 33 2.77 34 2.77 41 2.78 45 2.78 42 2.78 26 2.78 27 2.78
25 2.78 62 2.79 53 2.80 49 2.80
44 0.825 0.327 0.159- 42 2.76 35 2.77 48 2.77 36 2.77 29 2.77 41 2.77 46 2.77 18 2.78
24 2.78 58 2.79 59 2.80 60 2.82
45 0.325 0.827 0.159- 26 2.76 19 2.77 38 2.77 39 2.77 46 2.77 47 2.77 41 2.77 43 2.78
23 2.78 61 2.79 63 2.80 62 2.82
46 0.075 0.076 0.158- 32 2.75 48 2.76 35 2.77 23 2.77 45 2.77 24 2.77 44 2.77 39 2.77
47 2.78 57 2.80 59 2.81 63 2.81
47 0.076 0.825 0.160- 43 2.75 34 2.76 45 2.77 40 2.77 63 2.78 54 2.78 26 2.78 46 2.78
28 2.79 48 2.79 53 2.80 32 2.81
48 0.825 0.077 0.158- 32 2.76 46 2.76 30 2.76 44 2.77 29 2.77 37 2.77 40 2.77 42 2.77
47 2.79 54 2.80 59 2.80 52 2.81
49 0.411 0.406 0.238- 52 2.74 60 2.76 50 2.76 53 2.79 42 2.79 62 2.79 33 2.80 43 2.80
51 2.81
50 0.409 0.158 0.238- 56 2.75 51 2.76 49 2.76 61 2.77 52 2.77 57 2.78 37 2.80 39 2.80
33 2.81
51 0.159 0.405 0.236- 57 2.74 50 2.76 58 2.76 35 2.76 33 2.77 53 2.79 34 2.79 49 2.81
55 2.81
52 0.659 0.159 0.238- 49 2.74 54 2.75 59 2.77 56 2.77 60 2.77 50 2.77 37 2.80 48 2.81
42 2.82
53 0.159 0.656 0.239- 68 2.62 67 2.77 49 2.79 51 2.79 55 2.79 62 2.80 43 2.80 47 2.80
54 2.81 63 2.81 34 2.81
54 0.907 0.911 0.238- 52 2.75 59 2.76 56 2.77 47 2.78 63 2.79 55 2.79 40 2.80 48 2.80
53 2.81
55 0.906 0.659 0.237- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.78 34 2.79 53 2.79 54 2.79
51 2.81
56 0.658 0.910 0.238- 50 2.75 55 2.76 54 2.77 61 2.77 52 2.77 64 2.78 38 2.80 40 2.80
37 2.80
57 0.159 0.158 0.238- 51 2.74 63 2.75 59 2.77 61 2.77 50 2.78 58 2.78 46 2.80 39 2.80
35 2.82
58 0.908 0.409 0.238- 51 2.76 60 2.76 59 2.76 55 2.77 64 2.77 57 2.78 44 2.79 35 2.81
36 2.82
59 0.909 0.159 0.238- 58 2.76 54 2.76 60 2.77 57 2.77 52 2.77 63 2.77 48 2.80 44 2.80
46 2.81
60 0.659 0.409 0.239- 65 2.53 49 2.76 58 2.76 62 2.77 59 2.77 64 2.77 52 2.77 44 2.82
42 2.82 41 2.83
61 0.409 0.909 0.238- 63 2.76 62 2.76 50 2.77 56 2.77 64 2.77 57 2.77 45 2.79 38 2.80
39 2.81
62 0.410 0.659 0.238- 66 2.25 64 2.75 61 2.76 60 2.77 63 2.78 43 2.79 49 2.79 41 2.80
53 2.80 45 2.82
63 0.159 0.910 0.238- 57 2.75 61 2.76 59 2.77 47 2.78 62 2.78 54 2.79 45 2.80 46 2.81
53 2.81
64 0.658 0.659 0.238- 55 2.75 62 2.75 61 2.77 60 2.77 58 2.77 56 2.78 41 2.80 38 2.81
36 2.81
65 0.625 0.335 0.318- 71 1.01 60 2.53
66 0.458 0.587 0.311- 69 1.02 62 2.25
67 0.239 0.535 0.325- 70 1.02 68 1.59 72 1.60 53 2.77
68 0.138 0.699 0.328- 70 0.97 67 1.59 53 2.62
69 0.455 0.596 0.347- 66 1.02
70 0.149 0.616 0.313- 68 0.97 67 1.02
71 0.627 0.340 0.353- 65 1.01
72 0.370 0.428 0.355- 67 1.60
73 0.478 0.457 0.372-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6658
direct lattice vectors reciprocal lattice vectors
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
position of ions in fractional coordinates (direct lattice)
0.658118640 0.660987530 0.001701510
0.408135950 0.911216280 0.001659900
0.408217410 0.661123680 0.002068230
0.158163970 0.911084900 0.002089520
0.908042280 0.410977020 0.001646040
0.908119870 0.161199050 0.001704790
0.658285760 0.411070150 0.001800090
0.158050210 0.161167530 0.001485290
0.908237630 0.911132950 0.002117720
0.908006680 0.661184600 0.001862750
0.658021520 0.911123760 0.001870490
0.158244750 0.661103590 0.002014290
0.658221180 0.161134110 0.001772390
0.408302540 0.411106250 0.002083250
0.408181720 0.161011260 0.001873850
0.158243500 0.410941820 0.001847460
0.741550230 0.744122930 0.080698160
0.741453990 0.493962740 0.080771660
0.491229720 0.744501980 0.080744840
0.991631630 0.494179930 0.080497450
0.491557450 0.994029020 0.080831840
0.241698220 0.244048040 0.080638190
0.241714160 0.994115840 0.080597710
0.991629870 0.243684560 0.080554870
0.490987530 0.494551830 0.081117130
0.241297330 0.743818960 0.081464620
0.241512340 0.494300880 0.081058120
0.992071240 0.743885180 0.081190230
0.741736060 0.243936240 0.080756600
0.741557310 0.993924950 0.080816290
0.491539590 0.244071860 0.080824880
0.992239780 0.992957700 0.081184440
0.325782180 0.326448480 0.158476870
0.074985720 0.576377360 0.158550330
0.074254080 0.326396190 0.157892190
0.824815230 0.576170010 0.158111770
0.575428670 0.077143200 0.158488660
0.575197490 0.826438510 0.158423250
0.324871390 0.076848230 0.158359000
0.824757180 0.827237180 0.158477420
0.575067830 0.576346650 0.158642950
0.575612100 0.327100690 0.158561110
0.324537150 0.576830340 0.159517080
0.824752450 0.326616480 0.158696970
0.325186200 0.826859850 0.158635640
0.074821420 0.076422110 0.158354920
0.076200450 0.824632630 0.160098740
0.825465430 0.076820810 0.158392330
0.411408790 0.406127630 0.237772580
0.409386290 0.158079190 0.237648210
0.158770570 0.405152330 0.236276830
0.658951580 0.158994140 0.238034420
0.158963970 0.656414600 0.238856510
0.906926400 0.910833110 0.237641730
0.905706320 0.659416890 0.236628750
0.657967320 0.909680710 0.237588180
0.158726340 0.158432030 0.237561990
0.908097090 0.408796820 0.237687800
0.908554480 0.159364730 0.237800500
0.659030070 0.408813250 0.238807850
0.408738990 0.908857670 0.237603210
0.410146120 0.658854650 0.238067010
0.159170370 0.909981210 0.237859340
0.658275120 0.658998100 0.237739120
0.624680050 0.334640860 0.317813830
0.458410930 0.587050140 0.311498360
0.238868720 0.535202740 0.325012310
0.138185370 0.699268540 0.327901030
0.454960770 0.595804850 0.346550890
0.148595860 0.616486410 0.312708920
0.626926190 0.339717600 0.352554140
0.370492760 0.428087360 0.354644660
0.478488630 0.456918010 0.372499390
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)
0.65811864 0.66098753 0.00170151
0.40813595 0.91121628 0.00165990
0.40821741 0.66112368 0.00206823
0.15816397 0.91108490 0.00208952
0.90804228 0.41097702 0.00164604
0.90811987 0.16119905 0.00170479
0.65828576 0.41107015 0.00180009
0.15805021 0.16116753 0.00148529
0.90823763 0.91113295 0.00211772
0.90800668 0.66118460 0.00186275
0.65802152 0.91112376 0.00187049
0.15824475 0.66110359 0.00201429
0.65822118 0.16113411 0.00177239
0.40830254 0.41110625 0.00208325
0.40818172 0.16101126 0.00187385
0.15824350 0.41094182 0.00184746
0.74155023 0.74412293 0.08069816
0.74145399 0.49396274 0.08077166
0.49122972 0.74450198 0.08074484
0.99163163 0.49417993 0.08049745
0.49155745 0.99402902 0.08083184
0.24169822 0.24404804 0.08063819
0.24171416 0.99411584 0.08059771
0.99162987 0.24368456 0.08055487
0.49098753 0.49455183 0.08111713
0.24129733 0.74381896 0.08146462
0.24151234 0.49430088 0.08105812
0.99207124 0.74388518 0.08119023
0.74173606 0.24393624 0.08075660
0.74155731 0.99392495 0.08081629
0.49153959 0.24407186 0.08082488
0.99223978 0.99295770 0.08118444
0.32578218 0.32644848 0.15847687
0.07498572 0.57637736 0.15855033
0.07425408 0.32639619 0.15789219
0.82481523 0.57617001 0.15811177
0.57542867 0.07714320 0.15848866
0.57519749 0.82643851 0.15842325
0.32487139 0.07684823 0.15835900
0.82475718 0.82723718 0.15847742
0.57506783 0.57634665 0.15864295
0.57561210 0.32710069 0.15856111
0.32453715 0.57683034 0.15951708
0.82475245 0.32661648 0.15869697
0.32518620 0.82685985 0.15863564
0.07482142 0.07642211 0.15835492
0.07620045 0.82463263 0.16009874
0.82546543 0.07682081 0.15839233
0.41140879 0.40612763 0.23777258
0.40938629 0.15807919 0.23764821
0.15877057 0.40515233 0.23627683
0.65895158 0.15899414 0.23803442
0.15896397 0.65641460 0.23885651
0.90692640 0.91083311 0.23764173
0.90570632 0.65941689 0.23662875
0.65796732 0.90968071 0.23758818
0.15872634 0.15843203 0.23756199
0.90809709 0.40879682 0.23768780
0.90855448 0.15936473 0.23780050
0.65903007 0.40881325 0.23880785
0.40873899 0.90885767 0.23760321
0.41014612 0.65885465 0.23806701
0.15917037 0.90998121 0.23785934
0.65827512 0.65899810 0.23773912
0.62468005 0.33464086 0.31781383
0.45841093 0.58705014 0.31149836
0.23886872 0.53520274 0.32501231
0.13818537 0.69926854 0.32790103
0.45496077 0.59580485 0.34655089
0.14859586 0.61648641 0.31270892
0.62692619 0.33971760 0.35255414
0.37049276 0.42808736 0.35464466
0.47848863 0.45691801 0.37249939
position of ions in cartesian coordinates (Angst):
10.96064489 6.34649553 0.04943297
9.57624243 8.74907587 0.04822410
8.19077009 6.34780278 0.06008707
6.80410020 8.74781442 0.06070560
12.34560246 3.94601063 0.04782143
10.96183135 1.54775847 0.04952826
9.57709357 3.94690482 0.05229696
2.64571054 1.54745583 0.04315126
15.12035699 8.74827577 0.06152488
13.73222064 6.34838771 0.05411738
12.34618547 8.74818754 0.05434225
5.41923725 6.34760989 0.05851999
8.19086998 1.54713495 0.05149221
6.80575514 3.94725144 0.06052344
5.41802689 1.54595540 0.05443986
4.03246447 3.94567266 0.05367317
12.34649927 7.14472306 2.34447629
10.95868210 4.74280101 2.34661165
9.57332246 7.14836253 2.34583246
13.73358015 4.74488636 2.33864518
10.96019630 9.54420537 2.34836002
4.03255137 2.34323603 2.34273402
8.19069042 9.54503898 2.34155798
12.34495242 2.33974606 2.34031337
8.18505151 4.74845717 2.35664838
6.79856117 7.14180448 2.36674381
5.41775430 4.74604767 2.35493400
15.12268229 7.14244030 2.35877212
9.57580032 2.34216258 2.34617412
13.73134243 9.54320614 2.34790826
6.80264929 2.34346474 2.34815782
16.50527159 9.53391905 2.35860390
5.42156430 3.13440682 4.60413552
4.02647734 5.53410794 4.60626971
2.63260795 3.13390475 4.58714916
12.33861147 5.53211706 4.59352848
6.80735854 0.74069321 4.60447805
10.95847553 7.93507906 4.60257773
4.02782030 0.73786104 4.60071111
13.72974584 7.94274752 4.60415150
9.57066663 5.53381308 4.60896055
8.19501872 3.14066903 4.60658290
6.79573975 5.53845725 4.63435613
10.95452826 3.13601987 4.61052996
8.18896145 7.93912458 4.60874817
1.25317952 0.73376964 4.60059258
5.41613527 7.91773984 4.65125476
9.57770354 0.73759777 4.60167943
6.81259509 3.89944904 6.90786726
5.41512806 1.51780303 6.90425401
4.00621430 3.89008466 6.86441211
8.18710504 1.52658795 6.91547434
5.40121799 6.30258838 6.93935804
15.10415737 8.74539685 6.90406575
13.69691757 6.33141498 6.87463624
12.33758509 8.73433204 6.90250999
2.63804262 1.52119083 6.90174911
12.33412431 3.92507736 6.90540419
10.95648137 1.53014618 6.90867840
9.57283465 3.92523512 6.93794435
9.56985344 8.72642959 6.90294665
8.19957525 6.32601661 6.91642116
6.80913981 8.73721730 6.91038785
10.95135146 6.32739395 6.90689516
8.78082864 3.21306625 9.23325873
8.33663768 5.63658302 9.04977909
5.61518212 5.13876835 9.44239195
5.40840638 6.71405203 9.52631624
8.34691739 5.72064169 10.06813968
5.06492794 5.91921643 9.08494878
8.83387401 3.26181075 10.24254858
6.48069586 4.11029618 10.30328323
7.83785632 4.38711470 10.82200622
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4539 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4233687E+04 (-0.2539460E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000328 electrons x Angstroem
Tr[quadrupol] -14247.735864
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006208 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65859081
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -407291.68511716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.45429307
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00262880
eigenvalues EBANDS = 2477.09058524
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4233.68705915 eV
energy without entropy = 4233.68968795 energy(sigma->0) = 4233.68793542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.4337740E+04 (-0.3933510E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000328 electrons x Angstroem
Tr[quadrupol] -14247.735864
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006208 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65859081
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -407291.68511716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.45429307
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00406861
eigenvalues EBANDS = -1860.64842913
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.05339504 eV
energy without entropy = -104.04932642 energy(sigma->0) = -104.05203883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3226846E+03 (-0.3021325E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000328 electrons x Angstroem
Tr[quadrupol] -14247.735864
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006208 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65859081
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -407291.68511716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.45429307
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00984670
eigenvalues EBANDS = -2183.34697443
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.73802502 eV
energy without entropy = -426.74787173 energy(sigma->0) = -426.74130726
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10912
total energy-change (2. order) :-0.8540490E+01 (-0.8433413E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000328 electrons x Angstroem
Tr[quadrupol] -14247.735864
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006208 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65859081
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -407291.68511716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.45429307
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01340146
eigenvalues EBANDS = -2191.89101952
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.27851536 eV
energy without entropy = -435.29191682 energy(sigma->0) = -435.28298251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11128
total energy-change (2. order) :-0.2947976E+00 (-0.2936802E+00)
number of electron 674.0000011 magnetization 69.7878090
augmentation part 188.6802718 magnetization 54.5953354
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000328 electrons x Angstroem
Tr[quadrupol] -14247.735864
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006208 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99637E+01 rms(broyden)= 0.99633E+01
rms(prec ) = 0.10030E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65859081
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -407291.68511716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.45429307
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01348141
eigenvalues EBANDS = -2192.18589707
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.57331296 eV
energy without entropy = -435.58679437 energy(sigma->0) = -435.57780676
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9718
total energy-change (2. order) : 0.5647417E+02 (-0.1138623E+02)
number of electron 674.0000011 magnetization 66.3863851
augmentation part 198.5186738 magnetization 48.1618551
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.051069 electrons x Angstroem
Tr[quadrupol] -14238.706282
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000076 eV
added-field ion interaction 0.404895 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67450E+01 rms(broyden)= 0.67448E+01
rms(prec ) = 0.69264E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0685
1.0685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.05720156
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406563.70512475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.73169022
PAW double counting = 52098.02003024 -50389.28984136
entropy T*S EENTRO = 0.00430079
eigenvalues EBANDS = -2781.23681690
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.09914793 eV
energy without entropy = -379.10344872 energy(sigma->0) = -379.10058153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9888
total energy-change (2. order) :-0.1160980E+03 (-0.1575526E+02)
number of electron 674.0000011 magnetization 63.2721823
augmentation part 194.5839653 magnetization 52.7676108
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.646775 electrons x Angstroem
Tr[quadrupol] -14262.655684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012238 eV
added-field ion interaction -14.776517 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89514E+01 rms(broyden)= 0.89512E+01
rms(prec ) = 0.99703E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8894
1.4223 0.3566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.86362868
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -407385.71451154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.06690481
PAW double counting = 57351.70684200 -55689.65698127
entropy T*S EENTRO = -0.00115684
eigenvalues EBANDS = -1999.78125127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.19711314 eV
energy without entropy = -495.19595630 energy(sigma->0) = -495.19672753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9816
total energy-change (2. order) : 0.1094885E+03 (-0.5811324E+01)
number of electron 674.0000011 magnetization 61.4283045
augmentation part 201.4340457 magnetization 46.4549684
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.337606 electrons x Angstroem
Tr[quadrupol] -14250.564088
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003334 eV
added-field ion interaction 6.705810 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35107E+01 rms(broyden)= 0.35105E+01
rms(prec ) = 0.42071E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9356
1.8831 0.6071 0.3166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.35485872
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406790.08950445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.47203081
PAW double counting = 60548.89038084 -58921.42999992
entropy T*S EENTRO = -0.00668568
eigenvalues EBANDS = -2478.21914659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.70865399 eV
energy without entropy = -385.70196831 energy(sigma->0) = -385.70642543
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10271
total energy-change (2. order) :-0.1403767E+03 (-0.5060381E+01)
number of electron 674.0000011 magnetization 59.4663193
augmentation part 196.5696498 magnetization 46.6507878
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -3.445122 electrons x Angstroem
Tr[quadrupol] -14244.878122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.347226 eV
added-field ion interaction -37.593058 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91556E+01 rms(broyden)= 0.91553E+01
rms(prec ) = 0.12695E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8351
2.1690 0.7287 0.3143 0.1283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.71209905
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406717.82518929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.10183588
PAW double counting = 61369.36627978 -59746.02674104
entropy T*S EENTRO = 0.00110246
eigenvalues EBANDS = -2640.73413363
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -526.08533451 eV
energy without entropy = -526.08643697 energy(sigma->0) = -526.08570200
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10393
total energy-change (2. order) : 0.1392635E+03 (-0.3452258E+01)
number of electron 674.0000011 magnetization 58.1490065
augmentation part 201.4435662 magnetization 40.6712002
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.629578 electrons x Angstroem
Tr[quadrupol] -14251.384363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011596 eV
added-field ion interaction -0.643764 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36293E+01 rms(broyden)= 0.36289E+01
rms(prec ) = 0.40141E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7477
2.2323 0.7483 0.3811 0.2691 0.1078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.99702375
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406836.97801429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.58768897
PAW double counting = 62255.86163056 -60640.73045764
entropy T*S EENTRO = 0.00756207
eigenvalues EBANDS = -2415.88667829
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.82183259 eV
energy without entropy = -386.82939466 energy(sigma->0) = -386.82435328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9776
total energy-change (2. order) : 0.1132946E+02 (-0.6935695E+00)
number of electron 674.0000011 magnetization 57.3942406
augmentation part 201.3582267 magnetization 40.7331599
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.077522 electrons x Angstroem
Tr[quadrupol] -14251.150836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000176 eV
added-field ion interaction 0.079268 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18844E+01 rms(broyden)= 0.18843E+01
rms(prec ) = 0.21054E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7021
2.0026 0.7272 0.7272 0.3247 0.3247 0.1064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.73147571
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406842.59489802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.00175016
PAW double counting = 62494.91146255 -60880.68964037
entropy T*S EENTRO = -0.00155192
eigenvalues EBANDS = -2397.17038279
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.49237241 eV
energy without entropy = -375.49082048 energy(sigma->0) = -375.49185510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10265
total energy-change (2. order) :-0.3861737E+01 (-0.5450495E+00)
number of electron 674.0000011 magnetization 56.2059281
augmentation part 200.9883197 magnetization 39.7866697
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.186807 electrons x Angstroem
Tr[quadrupol] -14250.211085
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001021 eV
added-field ion interaction -1.481073 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13897E+01 rms(broyden)= 0.13896E+01
rms(prec ) = 0.14920E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6865
1.9797 0.7883 0.7883 0.5354 0.3036 0.3036 0.1067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.17028950
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406835.21770270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.13107359
PAW double counting = 61962.70764023 -60341.00435378
entropy T*S EENTRO = -0.00619476
eigenvalues EBANDS = -2411.45427377
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.35410941 eV
energy without entropy = -379.34791465 energy(sigma->0) = -379.35204449
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10159
total energy-change (2. order) :-0.2808238E+01 (-0.1829541E+00)
number of electron 674.0000011 magnetization 54.1501989
augmentation part 200.7961332 magnetization 38.4176803
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.121710 electrons x Angstroem
Tr[quadrupol] -14250.912671
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000433 eV
added-field ion interaction -0.601822 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13016E+01 rms(broyden)= 0.13016E+01
rms(prec ) = 0.13737E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6883
2.0766 0.9571 0.7184 0.7184 0.3377 0.3377 0.1067 0.2535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.05012759
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406862.51183023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.81013099
PAW double counting = 61957.60603246 -60335.07435061
entropy T*S EENTRO = -0.00662573
eigenvalues EBANDS = -2386.35524384
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.16234709 eV
energy without entropy = -382.15572136 energy(sigma->0) = -382.16013852
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10129
total energy-change (2. order) :-0.1144964E+01 (-0.6385833E-01)
number of electron 674.0000011 magnetization 52.1670216
augmentation part 200.5874945 magnetization 36.2897104
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.091173 electrons x Angstroem
Tr[quadrupol] -14252.287081
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000243 eV
added-field ion interaction 0.093228 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10155E+01 rms(broyden)= 0.10155E+01
rms(prec ) = 0.10624E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6894
2.1448 1.0551 0.7454 0.7454 0.5447 0.1067 0.3072 0.3072 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.74536755
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406912.10346372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.52060071
PAW double counting = 62137.31690167 -60516.23658430
entropy T*S EENTRO = -0.00881664
eigenvalues EBANDS = -2335.86072853
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30731099 eV
energy without entropy = -383.29849435 energy(sigma->0) = -383.30437211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10287
total energy-change (2. order) :-0.2266439E+01 (-0.5167348E-01)
number of electron 674.0000011 magnetization 48.6599183
augmentation part 200.4942413 magnetization 32.8682577
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.094139 electrons x Angstroem
Tr[quadrupol] -14253.304370
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000259 eV
added-field ion interaction 0.658010 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88216E+00 rms(broyden)= 0.88214E+00
rms(prec ) = 0.91617E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6921
2.1571 1.0357 1.0357 0.7083 0.7083 0.1067 0.3131 0.3131 0.3273 0.2156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.31013351
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406943.75168296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.81032843
PAW double counting = 62196.64839465 -60576.36272723
entropy T*S EENTRO = -0.00389696
eigenvalues EBANDS = -2304.54371198
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.57375027 eV
energy without entropy = -385.56985330 energy(sigma->0) = -385.57245128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11384
total energy-change (2. order) :-0.4819788E+01 (-0.1199148E+00)
number of electron 674.0000011 magnetization 44.3863427
augmentation part 200.3747981 magnetization 29.5019427
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.105209 electrons x Angstroem
Tr[quadrupol] -14254.342985
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000324 eV
added-field ion interaction 1.049290 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82151E+00 rms(broyden)= 0.82149E+00
rms(prec ) = 0.86774E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7393
1.9363 1.9363 1.1917 0.6217 0.6217 0.5992 0.1067 0.3183 0.3183 0.2702
0.2116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.70134980
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406978.81023306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.98197508
PAW double counting = 62107.74528918 -60487.14220065
entropy T*S EENTRO = -0.00549466
eigenvalues EBANDS = -2272.18363643
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.39353845 eV
energy without entropy = -390.38804379 energy(sigma->0) = -390.39170690
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11831
total energy-change (2. order) :-0.5281741E+01 (-0.1817876E+00)
number of electron 674.0000011 magnetization 38.2099239
augmentation part 200.2300482 magnetization 24.2584851
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.192452 electrons x Angstroem
Tr[quadrupol] -14254.850431
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001084 eV
added-field ion interaction -6.693651 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70254E+00 rms(broyden)= 0.70251E+00
rms(prec ) = 0.75858E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8467
2.6968 2.6968 1.1164 0.6648 0.6648 0.7522 0.1067 0.3192 0.3192 0.3559
0.2590 0.2090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.95764842
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -407007.77152550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.90280424
PAW double counting = 61889.92162819 -60267.62650149
entropy T*S EENTRO = -0.01157825
eigenvalues EBANDS = -2239.36716686
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.67527897 eV
energy without entropy = -395.66370071 energy(sigma->0) = -395.67141955
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12564
total energy-change (2. order) :-0.6433920E+01 (-0.3489283E+00)
number of electron 674.0000011 magnetization 36.3645447
augmentation part 200.0947049 magnetization 24.7365274
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.255870 electrons x Angstroem
Tr[quadrupol] -14255.583000
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001915 eV
added-field ion interaction -11.953092 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73626E+00 rms(broyden)= 0.73624E+00
rms(prec ) = 0.77501E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8424
3.3462 2.4894 1.0393 0.8784 0.6493 0.6493 0.1067 0.3461 0.3461 0.3483
0.2876 0.2578 0.2069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.69737578
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -407031.84847654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.22698567
PAW double counting = 61627.71691902 -60003.09285780
entropy T*S EENTRO = -0.01905881
eigenvalues EBANDS = -2215.10949824
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.10919863 eV
energy without entropy = -402.09013982 energy(sigma->0) = -402.10284569
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10667
total energy-change (2. order) :-0.1143908E+01 (-0.3653161E-01)
number of electron 674.0000011 magnetization 34.3477714
augmentation part 200.0845863 magnetization 23.4372511
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.270598 electrons x Angstroem
Tr[quadrupol] -14255.673605
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002142 eV
added-field ion interaction -14.255832 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67213E+00 rms(broyden)= 0.67213E+00
rms(prec ) = 0.71021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8402
3.7695 2.4174 0.9836 0.9836 0.6283 0.6283 0.4616 0.4616 0.1067 0.3012
0.3012 0.2802 0.2095 0.2298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.39440948
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -407033.89213281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.55219019
PAW double counting = 61613.11864927 -59988.41414979
entropy T*S EENTRO = -0.02009823
eigenvalues EBANDS = -2211.31138748
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.25310709 eV
energy without entropy = -403.23300887 energy(sigma->0) = -403.24640769
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11219
total energy-change (2. order) :-0.1859839E+01 (-0.4738137E-01)
number of electron 674.0000011 magnetization 27.3327243
augmentation part 200.0521731 magnetization 17.2444265
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.280208 electrons x Angstroem
Tr[quadrupol] -14255.745430
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002297 eV
added-field ion interaction -15.598159 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64950E+00 rms(broyden)= 0.64950E+00
rms(prec ) = 0.69455E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9543
5.3201 2.2889 1.0645 1.0645 0.7111 0.7111 0.7712 0.6406 0.1067 0.3155
0.3155 0.3424 0.2588 0.2089 0.1946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.05192720
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -407031.56209371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.20440188
PAW double counting = 61609.47610194 -59984.79319822
entropy T*S EENTRO = -0.01141575
eigenvalues EBANDS = -2212.79808154
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.11294591 eV
energy without entropy = -405.10153016 energy(sigma->0) = -405.10914066
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13651
total energy-change (2. order) :-0.4274592E+01 (-0.2796186E+00)
number of electron 674.0000011 magnetization 21.4439013
augmentation part 200.0176756 magnetization 13.6864075
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.283754 electrons x Angstroem
Tr[quadrupol] -14255.966864
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002356 eV
added-field ion interaction -14.948938 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56455E+00 rms(broyden)= 0.56454E+00
rms(prec ) = 0.59487E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1331
8.1527 2.1619 1.3945 1.3945 0.9452 0.6996 0.6996 0.5962 0.1067 0.3877
0.3167 0.3167 0.2926 0.2625 0.2078 0.1942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.70108923
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -407017.42097508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.88971860
PAW double counting = 61584.39765523 -59959.84390302
entropy T*S EENTRO = -0.01971350
eigenvalues EBANDS = -2228.41082210
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.38753834 eV
energy without entropy = -409.36782484 energy(sigma->0) = -409.38096717
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12780
total energy-change (2. order) :-0.2580748E+01 (-0.1370718E+00)
number of electron 674.0000011 magnetization 19.4652790
augmentation part 199.9958224 magnetization 14.6943148
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.240206 electrons x Angstroem
Tr[quadrupol] -14256.007568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001688 eV
added-field ion interaction -10.504650 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58587E+00 rms(broyden)= 0.58585E+00
rms(prec ) = 0.59277E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1275
8.8632 2.1696 1.4664 1.4664 0.9101 0.7068 0.7068 0.6084 0.3890 0.1067
0.3185 0.3185 0.2711 0.2711 0.2058 0.2058 0.1838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.14604552
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406994.78691961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.51741591
PAW double counting = 61580.61032136 -59956.49160754
entropy T*S EENTRO = -0.02879381
eigenvalues EBANDS = -2255.25416004
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.96828594 eV
energy without entropy = -411.93949213 energy(sigma->0) = -411.95868801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10566
total energy-change (2. order) :-0.1593677E+01 (-0.1314390E-01)
number of electron 674.0000011 magnetization 18.6526550
augmentation part 199.9994984 magnetization 14.8015265
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.229800 electrons x Angstroem
Tr[quadrupol] -14255.885897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001545 eV
added-field ion interaction -8.678303 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57067E+00 rms(broyden)= 0.57067E+00
rms(prec ) = 0.57710E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0809
8.9794 2.1768 1.4722 1.4722 0.9076 0.7083 0.7083 0.6099 0.3862 0.3176
0.3176 0.1067 0.2709 0.2709 0.2076 0.1946 0.1750 0.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.97253545
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406981.43250610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.89421757
PAW double counting = 61559.61961712 -59935.55744749
entropy T*S EENTRO = -0.02031568
eigenvalues EBANDS = -2270.35747640
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.56196325 eV
energy without entropy = -413.54164757 energy(sigma->0) = -413.55519136
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10359
total energy-change (2. order) :-0.5000431E+00 (-0.3797192E-02)
number of electron 674.0000011 magnetization 17.0407473
augmentation part 200.0090120 magnetization 13.5430358
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.229678 electrons x Angstroem
Tr[quadrupol] -14255.771528
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001543 eV
added-field ion interaction -8.673685 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56991E+00 rms(broyden)= 0.56991E+00
rms(prec ) = 0.57815E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0908
9.4370 2.1910 1.4830 1.4830 0.9214 0.7110 0.7110 0.6100 0.4468 0.4468
0.1067 0.3886 0.3172 0.3172 0.2883 0.2643 0.2076 0.2041 0.1906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.97715525
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406976.10656942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.39228589
PAW double counting = 61546.05077789 -59921.95975397
entropy T*S EENTRO = -0.01641360
eigenvalues EBANDS = -2275.71890071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.06200639 eV
energy without entropy = -414.04559280 energy(sigma->0) = -414.05653519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11068
total energy-change (2. order) :-0.3088073E+00 (-0.5312814E-02)
number of electron 674.0000011 magnetization 13.3890361
augmentation part 200.0109238 magnetization 10.5421127
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.226156 electrons x Angstroem
Tr[quadrupol] -14255.608024
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001496 eV
added-field ion interaction -8.540669 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57073E+00 rms(broyden)= 0.57073E+00
rms(prec ) = 0.58104E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1561
10.6935 2.1996 1.4993 1.4993 0.9571 0.8479 0.8479 0.7054 0.7054 0.6088
0.4065 0.1067 0.3188 0.3188 0.2917 0.2917 0.2520 0.2078 0.1927 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.11021807
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406967.55190896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.07147483
PAW double counting = 61528.04893721 -59903.95353088
entropy T*S EENTRO = -0.00717572
eigenvalues EBANDS = -2284.40824054
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.37081372 eV
energy without entropy = -414.36363799 energy(sigma->0) = -414.36842181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12438
total energy-change (2. order) :-0.5180608E+00 (-0.1643992E-01)
number of electron 674.0000011 magnetization 9.0265079
augmentation part 200.0259434 magnetization 7.1764257
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.208162 electrons x Angstroem
Tr[quadrupol] -14255.256036
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001268 eV
added-field ion interaction -7.861157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48615E+00 rms(broyden)= 0.48614E+00
rms(prec ) = 0.49456E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2780
13.0610 2.1442 1.6895 1.6895 1.1588 1.1588 0.8857 0.6989 0.6989 0.5634
0.5634 0.1067 0.3750 0.3154 0.3154 0.3311 0.2570 0.2570 0.2078 0.1930
0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.78995848
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406949.24049735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.48102864
PAW double counting = 61502.05295163 -59878.04613222
entropy T*S EENTRO = 0.01293048
eigenvalues EBANDS = -2303.25852644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.88887451 eV
energy without entropy = -414.90180499 energy(sigma->0) = -414.89318467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12209
total energy-change (2. order) :-0.4519318E+00 (-0.1170345E-01)
number of electron 674.0000011 magnetization 6.9247652
augmentation part 200.0349960 magnetization 5.5624394
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.161797 electrons x Angstroem
Tr[quadrupol] -14254.585811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000766 eV
added-field ion interaction -4.661971 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33883E+00 rms(broyden)= 0.33882E+00
rms(prec ) = 0.34701E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3582
15.1157 2.0495 1.8618 1.8618 1.2411 1.2411 0.7235 0.7235 0.6807 0.6807
0.6941 0.5180 0.1067 0.3687 0.3161 0.3161 0.3049 0.2615 0.2492 0.2078
0.1930 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.98964644
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406920.32250157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.83428342
PAW double counting = 61514.28618074 -59890.66690628
entropy T*S EENTRO = 0.01043368
eigenvalues EBANDS = -2334.79135506
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.34080635 eV
energy without entropy = -415.35124003 energy(sigma->0) = -415.34428424
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11164
total energy-change (2. order) :-0.3735266E+00 (-0.5061783E-02)
number of electron 674.0000011 magnetization 5.8563922
augmentation part 200.0638383 magnetization 4.8200040
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.137145 electrons x Angstroem
Tr[quadrupol] -14253.754656
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000550 eV
added-field ion interaction -3.542458 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29138E+00 rms(broyden)= 0.29138E+00
rms(prec ) = 0.30873E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4329
17.2310 1.9345 1.9345 1.9568 1.3785 1.3785 0.8526 0.8526 0.6949 0.6949
0.6679 0.5748 0.1067 0.3820 0.3168 0.3168 0.3059 0.3059 0.2574 0.2477
0.2078 0.1930 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.10937452
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406888.86500780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.21727085
PAW double counting = 61570.13010856 -59947.20105207
entropy T*S EENTRO = 0.00711987
eigenvalues EBANDS = -2366.43155915
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.71433295 eV
energy without entropy = -415.72145281 energy(sigma->0) = -415.71670623
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10888
total energy-change (2. order) :-0.3399587E+00 (-0.4013943E-02)
number of electron 674.0000011 magnetization 4.9879593
augmentation part 200.1160454 magnetization 4.0780638
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.117536 electrons x Angstroem
Tr[quadrupol] -14253.081202
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000404 eV
added-field ion interaction -2.334597 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27851E+00 rms(broyden)= 0.27850E+00
rms(prec ) = 0.30515E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5114
19.5683 2.0222 2.0222 1.8016 1.6332 1.6332 0.9075 0.9075 0.6909 0.6909
0.6428 0.6428 0.4369 0.1067 0.3591 0.3162 0.3162 0.3155 0.2588 0.2513
0.2078 0.1929 0.1659 0.1840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.31738159
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406861.42397619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.67011950
PAW double counting = 61618.93712851 -59996.67277665
entropy T*S EENTRO = 0.00628495
eigenvalues EBANDS = -2394.20786562
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05429162 eV
energy without entropy = -416.06057657 energy(sigma->0) = -416.05638660
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10685
total energy-change (2. order) :-0.4439064E+00 (-0.3683150E-02)
number of electron 674.0000011 magnetization 4.5932792
augmentation part 200.1778041 magnetization 3.7771845
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.097533 electrons x Angstroem
Tr[quadrupol] -14252.308383
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000278 eV
added-field ion interaction -1.064278 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15776E+00 rms(broyden)= 0.15776E+00
rms(prec ) = 0.17600E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5582
21.0294 2.2715 2.2715 1.8478 1.8478 1.5301 0.9093 0.9093 0.6927 0.6927
0.6801 0.6801 0.5747 0.1067 0.3951 0.3163 0.3163 0.3293 0.3086 0.2602
0.2489 0.2078 0.1930 0.1661 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.58782647
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406830.28498529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.96422375
PAW double counting = 61670.41662750 -60048.87759421
entropy T*S EENTRO = 0.00537828
eigenvalues EBANDS = -2425.62908679
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.49819800 eV
energy without entropy = -416.50357628 energy(sigma->0) = -416.49999076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10365
total energy-change (2. order) :-0.3822935E+00 (-0.1822981E-02)
number of electron 674.0000011 magnetization 3.6917812
augmentation part 200.2020717 magnetization 2.9416679
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.049981 electrons x Angstroem
Tr[quadrupol] -14251.678081
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000073 eV
added-field ion interaction -2.334867 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12355E+00 rms(broyden)= 0.12354E+00
rms(prec ) = 0.12836E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5604
21.9091 2.2736 2.2736 1.9884 1.9884 1.4330 0.9290 0.9290 0.7022 0.7022
0.7276 0.7276 0.5857 0.4460 0.1067 0.3628 0.3162 0.3162 0.3084 0.3007
0.2598 0.2493 0.2078 0.1930 0.1661 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.31744315
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406812.16730959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.46736400
PAW double counting = 61688.00706554 -60066.71131414
entropy T*S EENTRO = 0.00492381
eigenvalues EBANDS = -2442.11807659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88049153 eV
energy without entropy = -416.88541535 energy(sigma->0) = -416.88213280
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10425
total energy-change (2. order) :-0.1561573E+00 (-0.1203497E-02)
number of electron 674.0000011 magnetization 2.9455842
augmentation part 200.2207583 magnetization 2.3891448
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.014045 electrons x Angstroem
Tr[quadrupol] -14251.213016
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction -0.865647 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94024E-01 rms(broyden)= 0.94022E-01
rms(prec ) = 0.97895E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5503
22.4638 2.4859 2.4859 1.8487 1.8487 1.4280 0.9725 0.9725 0.7781 0.7781
0.7046 0.7046 0.5766 0.5392 0.1067 0.3915 0.3164 0.3164 0.3273 0.3085
0.2603 0.2603 0.2467 0.2078 0.1930 0.1662 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.78673001
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406794.77625494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.19128809
PAW double counting = 61702.09022275 -60081.05168548
entropy T*S EENTRO = 0.00279412
eigenvalues EBANDS = -2460.59915564
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03664880 eV
energy without entropy = -417.03944292 energy(sigma->0) = -417.03758017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10504
total energy-change (2. order) :-0.1045895E+00 (-0.7601745E-03)
number of electron 674.0000011 magnetization 1.9040045
augmentation part 200.2327610 magnetization 1.5039642
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.002201 electrons x Angstroem
Tr[quadrupol] -14250.835108
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.148819 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92166E-01 rms(broyden)= 0.92164E-01
rms(prec ) = 0.97145E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5338
22.8549 2.6237 2.6237 1.7337 1.7337 1.4474 1.0745 1.0745 0.8165 0.8165
0.6996 0.6996 0.6173 0.5797 0.4273 0.1067 0.3161 0.3161 0.3434 0.3051
0.3051 0.2602 0.2484 0.2078 0.1930 0.1860 0.1660 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.50356422
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406782.42106567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.01660186
PAW double counting = 61705.89613618 -60084.96557668
entropy T*S EENTRO = 0.00072537
eigenvalues EBANDS = -2473.49103589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14123833 eV
energy without entropy = -417.14196371 energy(sigma->0) = -417.14148012
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11031
total energy-change (2. order) :-0.7785798E-01 (-0.9737790E-03)
number of electron 674.0000011 magnetization 1.2670755
augmentation part 200.2388110 magnetization 1.0901565
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.004294 electrons x Angstroem
Tr[quadrupol] -14250.289218
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.290244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88443E-01 rms(broyden)= 0.88441E-01
rms(prec ) = 0.10084E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5129
23.0515 2.6807 2.6807 1.5993 1.5550 1.5550 1.2110 1.2110 0.6985 0.6985
0.7885 0.7885 0.7159 0.5661 0.5661 0.1067 0.3890 0.3600 0.3161 0.3161
0.3106 0.2951 0.2599 0.2490 0.2078 0.1930 0.1716 0.1666 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.36213816
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406765.68682336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.87175217
PAW double counting = 61702.28155522 -60081.34843214
entropy T*S EENTRO = -0.00088264
eigenvalues EBANDS = -2490.01781600
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21909632 eV
energy without entropy = -417.21821367 energy(sigma->0) = -417.21880210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11096
total energy-change (2. order) :-0.5601915E-01 (-0.8896636E-03)
number of electron 674.0000011 magnetization 0.6068727
augmentation part 200.2326722 magnetization 0.5584897
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.008588 electrons x Angstroem
Tr[quadrupol] -14249.908077
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.554943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56378E-01 rms(broyden)= 0.56376E-01
rms(prec ) = 0.60301E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5268
23.5454 2.8108 2.8108 2.0902 1.4389 1.4389 1.4391 1.0838 1.0838 0.7917
0.7917 0.7003 0.7003 0.6181 0.5594 0.4686 0.1067 0.3682 0.3161 0.3161
0.3271 0.3069 0.2793 0.2597 0.2488 0.2078 0.1930 0.1698 0.1660 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.09743774
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406754.72982845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81594298
PAW double counting = 61686.49128863 -60065.31709268
entropy T*S EENTRO = -0.00063393
eigenvalues EBANDS = -2500.95164202
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.27511546 eV
energy without entropy = -417.27448153 energy(sigma->0) = -417.27490415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11407
total energy-change (2. order) :-0.1294437E+00 (-0.9997238E-03)
number of electron 674.0000011 magnetization -0.2010815
augmentation part 200.2280248 magnetization -0.1216517
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.005791 electrons x Angstroem
Tr[quadrupol] -14249.542704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.356919 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55969E-01 rms(broyden)= 0.55966E-01
rms(prec ) = 0.61495E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5325
24.0439 2.8972 2.8972 1.9958 1.8100 1.5712 1.5712 1.0861 1.0861 0.8110
0.8110 0.7011 0.7011 0.6415 0.5396 0.5396 0.1067 0.4095 0.3595 0.3162
0.3162 0.3129 0.3129 0.2590 0.2590 0.2496 0.2078 0.1930 0.1700 0.1659
0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.29546309
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406743.21512529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68604239
PAW double counting = 61676.29691979 -60054.94504515
entropy T*S EENTRO = -0.00068337
eigenvalues EBANDS = -2512.84154294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.40455920 eV
energy without entropy = -417.40387583 energy(sigma->0) = -417.40433141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11706
total energy-change (2. order) :-0.9711158E-01 (-0.1238521E-02)
number of electron 674.0000011 magnetization -0.4665843
augmentation part 200.2291833 magnetization -0.2355263
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.012326 electrons x Angstroem
Tr[quadrupol] -14249.121348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.722892 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65524E-01 rms(broyden)= 0.65524E-01
rms(prec ) = 0.71250E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5276
24.2305 3.9174 2.2204 2.2204 1.8191 1.5907 1.5907 1.1571 1.1571 0.8280
0.8280 0.7001 0.7001 0.6228 0.5864 0.5864 0.4488 0.1067 0.3609 0.3161
0.3161 0.3343 0.3150 0.2832 0.2602 0.2485 0.2078 0.2358 0.1930 0.1699
0.1659 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.92948666
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406730.25895667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56116541
PAW double counting = 61676.61689490 -60055.23065850
entropy T*S EENTRO = 0.00000601
eigenvalues EBANDS = -2525.43902087
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.50167078 eV
energy without entropy = -417.50167679 energy(sigma->0) = -417.50167278
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11205
total energy-change (2. order) :-0.4487490E-01 (-0.5300767E-03)
number of electron 674.0000011 magnetization -0.4639785
augmentation part 200.2295702 magnetization -0.1933356
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.022576 electrons x Angstroem
Tr[quadrupol] -14248.893752
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction -1.256737 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57621E-01 rms(broyden)= 0.57620E-01
rms(prec ) = 0.60411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5412
24.3128 4.9983 2.3688 2.3688 1.7041 1.4332 1.4332 1.3702 1.3702 0.8760
0.8760 0.6987 0.6987 0.6569 0.6569 0.5383 0.5383 0.1067 0.3857 0.3717
0.3162 0.3162 0.3092 0.3092 0.2609 0.2609 0.2490 0.2078 0.1930 0.1658
0.1658 0.1698 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.39563120
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406723.80366658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50715703
PAW double counting = 61677.91144587 -60056.51005541
entropy T*S EENTRO = 0.00023015
eigenvalues EBANDS = -2531.36670021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.54654568 eV
energy without entropy = -417.54677583 energy(sigma->0) = -417.54662240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11855
total energy-change (2. order) :-0.7352314E-01 (-0.8537017E-03)
number of electron 674.0000011 magnetization -0.3072156
augmentation part 200.2262433 magnetization -0.0689522
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.041982 electrons x Angstroem
Tr[quadrupol] -14248.672153
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000052 eV
added-field ion interaction -2.211702 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39785E-01 rms(broyden)= 0.39784E-01
rms(prec ) = 0.41164E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5336
24.3153 5.4558 2.5320 2.5320 1.5881 1.4679 1.4679 1.3582 1.3582 0.8997
0.8997 0.6990 0.6990 0.7040 0.7040 0.5420 0.4960 0.4960 0.1067 0.3797
0.3604 0.3162 0.3162 0.3058 0.3058 0.2590 0.2590 0.2489 0.2078 0.1930
0.1656 0.1656 0.1703 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.44062962
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406718.44652131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44638320
PAW double counting = 61678.42646572 -60056.96582203
entropy T*S EENTRO = 0.00014732
eigenvalues EBANDS = -2535.84076363
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62006882 eV
energy without entropy = -417.62021614 energy(sigma->0) = -417.62011793
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11345
total energy-change (2. order) :-0.3801720E-01 (-0.3785957E-03)
number of electron 674.0000011 magnetization -0.2375971
augmentation part 200.2219771 magnetization -0.0598119
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.056374 electrons x Angstroem
Tr[quadrupol] -14248.606332
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000093 eV
added-field ion interaction -2.801720 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27703E-01 rms(broyden)= 0.27703E-01
rms(prec ) = 0.28438E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5385
24.4249 6.1104 2.6062 2.6062 1.4470 1.4470 1.4921 1.4864 1.4864 0.8683
0.8683 0.8310 0.8310 0.7000 0.7000 0.6008 0.5506 0.5506 0.1067 0.3971
0.3702 0.3162 0.3162 0.3117 0.3117 0.2822 0.2600 0.2503 0.2503 0.2078
0.1930 0.1701 0.1672 0.1659 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.85057021
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406717.30584906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43188080
PAW double counting = 61676.05082930 -60054.51554040
entropy T*S EENTRO = 0.00012095
eigenvalues EBANDS = -2536.48951011
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.65808603 eV
energy without entropy = -417.65820698 energy(sigma->0) = -417.65812634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11509
total energy-change (2. order) :-0.5966748E-01 (-0.3810005E-03)
number of electron 674.0000011 magnetization -0.2332802
augmentation part 200.2215134 magnetization -0.1034837
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.070261 electrons x Angstroem
Tr[quadrupol] -14248.517623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000144 eV
added-field ion interaction -3.282297 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21641E-01 rms(broyden)= 0.21640E-01
rms(prec ) = 0.22469E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5739
24.5377 7.5098 2.6879 2.6879 1.7124 1.7124 1.4881 1.4881 1.3259 0.9249
0.9249 0.6995 0.6995 0.7911 0.7911 0.6652 0.6652 0.5695 0.5695 0.1067
0.3902 0.3614 0.3162 0.3162 0.3103 0.3103 0.2706 0.2600 0.2491 0.2491
0.2078 0.1930 0.1701 0.1672 0.1658 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.36994131
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406715.11251807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37856711
PAW double counting = 61676.79484573 -60055.25777713
entropy T*S EENTRO = -0.00009491
eigenvalues EBANDS = -2538.21012982
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71775351 eV
energy without entropy = -417.71765859 energy(sigma->0) = -417.71772187
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11405
total energy-change (2. order) :-0.6593755E-01 (-0.2464218E-03)
number of electron 674.0000011 magnetization -0.1427021
augmentation part 200.2228472 magnetization -0.0377971
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.080646 electrons x Angstroem
Tr[quadrupol] -14248.431253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000190 eV
added-field ion interaction -3.526806 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16875E-01 rms(broyden)= 0.16874E-01
rms(prec ) = 0.18418E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6099
24.5342 9.1964 2.8348 2.8348 1.8712 1.5487 1.5487 1.5071 1.5071 1.0006
1.0006 0.8876 0.7983 0.7983 0.6994 0.6994 0.6308 0.5465 0.5465 0.1067
0.4035 0.3162 0.3162 0.3680 0.3530 0.3087 0.3087 0.2681 0.2599 0.2485
0.2476 0.2078 0.1930 0.1701 0.1672 0.1658 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.12538676
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406712.53524880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30479644
PAW double counting = 61680.83815830 -60059.36165848
entropy T*S EENTRO = -0.00013060
eigenvalues EBANDS = -2540.47440695
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78369105 eV
energy without entropy = -417.78356046 energy(sigma->0) = -417.78364752
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11669
total energy-change (2. order) :-0.1004268E+00 (-0.2399860E-03)
number of electron 674.0000011 magnetization -0.0656702
augmentation part 200.2239373 magnetization -0.0052062
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.091365 electrons x Angstroem
Tr[quadrupol] -14248.384814
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000244 eV
added-field ion interaction -3.722957 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10244E-01 rms(broyden)= 0.10244E-01
rms(prec ) = 0.10646E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6354
24.3977 10.5886 2.9578 2.9578 2.1846 1.5659 1.5659 1.5420 1.5420 1.0375
1.0375 0.9332 0.8009 0.8009 0.6994 0.6994 0.6371 0.5748 0.5748 0.5239
0.1067 0.3914 0.3667 0.3162 0.3162 0.3203 0.3075 0.3075 0.2661 0.2597
0.2491 0.2464 0.2078 0.1930 0.1701 0.1672 0.1658 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.92918162
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406711.27979239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20779104
PAW double counting = 61683.12515882 -60061.68136061
entropy T*S EENTRO = -0.00021602
eigenvalues EBANDS = -2541.50429264
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.88411789 eV
energy without entropy = -417.88390188 energy(sigma->0) = -417.88404589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10846
total energy-change (2. order) :-0.2576022E-01 (-0.5055729E-04)
number of electron 674.0000011 magnetization -0.0428697
augmentation part 200.2248297 magnetization -0.0107940
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.098125 electrons x Angstroem
Tr[quadrupol] -14248.394512
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000282 eV
added-field ion interaction -3.705635 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68852E-02 rms(broyden)= 0.68847E-02
rms(prec ) = 0.74989E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6349
24.3457 11.3605 3.0268 3.0268 2.3345 1.5599 1.5599 1.5891 1.5891 1.0517
1.0517 0.9484 0.8223 0.8223 0.6994 0.6994 0.6527 0.5841 0.5645 0.5645
0.1067 0.4214 0.3777 0.3624 0.3162 0.3162 0.3117 0.3117 0.2932 0.2657
0.2599 0.2489 0.2465 0.2078 0.1930 0.1701 0.1672 0.1658 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.94646658
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406711.43100184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18510142
PAW double counting = 61683.96596037 -60062.54062759
entropy T*S EENTRO = -0.00025396
eigenvalues EBANDS = -2541.35493538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.90987812 eV
energy without entropy = -417.90962416 energy(sigma->0) = -417.90979346
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10047
total energy-change (2. order) :-0.4714638E-02 (-0.1876407E-04)
number of electron 674.0000011 magnetization -0.0246780
augmentation part 200.2260107 magnetization -0.0037489
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.103243 electrons x Angstroem
Tr[quadrupol] -14248.408070
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000312 eV
added-field ion interaction -3.590900 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44029E-02 rms(broyden)= 0.44024E-02
rms(prec ) = 0.49367E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6223
24.2941 11.7015 2.9824 2.9824 2.3807 1.7041 1.7041 1.5460 1.5460 1.0371
1.0371 1.0652 0.8286 0.8286 0.6994 0.6994 0.7193 0.6076 0.6076 0.5559
0.5559 0.1067 0.3901 0.3694 0.3162 0.3162 0.3350 0.3079 0.3079 0.2078
0.2744 0.2623 0.2595 0.2491 0.2461 0.1930 0.1701 0.1672 0.1658 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.06117094
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406711.56694581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17914058
PAW double counting = 61684.72805410 -60063.32506324
entropy T*S EENTRO = -0.00031305
eigenvalues EBANDS = -2541.31004856
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91459275 eV
energy without entropy = -417.91427970 energy(sigma->0) = -417.91448840
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8486
total energy-change (2. order) :-0.5772170E-03 (-0.6162133E-05)
number of electron 674.0000011 magnetization -0.0061827
augmentation part 200.2258189 magnetization 0.0083432
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.106150 electrons x Angstroem
Tr[quadrupol] -14248.433225
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000330 eV
added-field ion interaction -3.375282 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31084E-02 rms(broyden)= 0.31081E-02
rms(prec ) = 0.37201E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6061
24.2702 11.8886 2.9360 2.9360 2.2850 1.7885 1.7885 1.5433 1.5433 1.3136
1.0562 1.0562 0.8368 0.8368 0.6995 0.6995 0.8002 0.6477 0.6477 0.5595
0.5595 0.1067 0.3943 0.3943 0.3589 0.3162 0.3162 0.3183 0.3077 0.3077
0.2078 0.1930 0.2669 0.2598 0.2508 0.2483 0.2442 0.1701 0.1672 0.1658
0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.27677126
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406712.02887316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18105574
PAW double counting = 61684.36329495 -60062.95913739
entropy T*S EENTRO = -0.00029977
eigenvalues EBANDS = -2541.06739387
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91516997 eV
energy without entropy = -417.91487020 energy(sigma->0) = -417.91507005
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7748
total energy-change (2. order) :-0.4078497E-03 (-0.2930885E-05)
number of electron 674.0000011 magnetization 0.0004727
augmentation part 200.2253242 magnetization 0.0086909
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.108902 electrons x Angstroem
Tr[quadrupol] -14248.478181
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000347 eV
added-field ion interaction -2.812939 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21647E-02 rms(broyden)= 0.21645E-02
rms(prec ) = 0.26903E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5956
24.2702 11.9723 3.0485 3.0485 2.0931 2.0931 1.5334 1.5334 1.6510 1.4082
1.0122 1.0122 0.8790 0.8790 0.6994 0.6994 0.8258 0.8258 0.7335 0.5549
0.5549 0.5538 0.1067 0.4011 0.3774 0.3585 0.3162 0.3162 0.3118 0.3118
0.3008 0.2078 0.1930 0.2666 0.2599 0.2485 0.2485 0.2430 0.1701 0.1672
0.1649 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.83909700
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406712.61750272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18355631
PAW double counting = 61683.80631943 -60062.39909119
entropy T*S EENTRO = -0.00031397
eigenvalues EBANDS = -2541.04705496
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91557782 eV
energy without entropy = -417.91526385 energy(sigma->0) = -417.91547316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7313
total energy-change (2. order) :-0.6261540E-03 (-0.1886718E-05)
number of electron 674.0000011 magnetization 0.0100000
augmentation part 200.2255847 magnetization 0.0148856
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.110614 electrons x Angstroem
Tr[quadrupol] -14248.517716
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000358 eV
added-field ion interaction -2.197106 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19905E-02 rms(broyden)= 0.19904E-02
rms(prec ) = 0.24594E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5857
24.2556 12.0196 3.0704 3.0704 2.3168 2.3168 1.5340 1.5340 1.5103 1.5103
1.2056 1.0241 1.0241 0.8596 0.8211 0.8211 0.6994 0.6994 0.6659 0.6081
0.5591 0.5591 0.1067 0.4163 0.3877 0.3670 0.3162 0.3162 0.3387 0.3092
0.3092 0.3008 0.2078 0.1930 0.2664 0.2598 0.2491 0.2475 0.2424 0.1701
0.1672 0.1649 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.45491958
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406712.95593499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18312055
PAW double counting = 61683.78503337 -60062.38347070
entropy T*S EENTRO = -0.00032337
eigenvalues EBANDS = -2541.31896071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91620398 eV
energy without entropy = -417.91588061 energy(sigma->0) = -417.91609619
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7094
total energy-change (2. order) :-0.4014664E-03 (-0.1417101E-05)
number of electron 674.0000011 magnetization 0.0124253
augmentation part 200.2256167 magnetization 0.0135079
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.115038 electrons x Angstroem
Tr[quadrupol] -14248.295527
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000387 eV
added-field ion interaction -6.746987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31899E-02 rms(broyden)= 0.31897E-02
rms(prec ) = 0.45094E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5824
24.2506 12.0581 3.0551 3.0551 2.6006 2.6006 1.5400 1.5400 1.5841 1.5841
1.2588 1.0623 1.0623 0.8381 0.8381 0.6994 0.6994 0.8055 0.6817 0.6817
0.5603 0.5603 0.5576 0.1067 0.3927 0.3927 0.3162 0.3162 0.3552 0.3294
0.3100 0.3100 0.2903 0.2078 0.1930 0.2662 0.2598 0.2489 0.2475 0.2416
0.1701 0.1672 0.1649 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.90500875
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406713.42013481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18379928
PAW double counting = 61683.55830203 -60062.15902781
entropy T*S EENTRO = -0.00032988
eigenvalues EBANDS = -2536.30363528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91660544 eV
energy without entropy = -417.91627556 energy(sigma->0) = -417.91649548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6620
total energy-change (2. order) :-0.2131674E-03 (-0.6256591E-06)
number of electron 674.0000011 magnetization 0.0100228
augmentation part 200.2254185 magnetization 0.0099436
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.118419 electrons x Angstroem
Tr[quadrupol] -14248.193201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000410 eV
added-field ion interaction -9.065190 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24650E-02 rms(broyden)= 0.24649E-02
rms(prec ) = 0.36387E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6180
24.1692 12.0696 3.8071 2.4424 2.1617 2.1617 1.5330 1.5330 1.4195 1.4195
1.0472 0.8513 0.8513 0.7088 0.7088 0.6097 0.6097 0.5474 0.5474 0.0961
0.4414 0.4025 0.3661 0.3661 0.1929 0.1701 0.1670 0.1658 0.1649 0.2079
0.3213 0.3118 0.3050 0.2890 0.2890 0.2663 0.2594 0.2441 0.2473 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.58678286
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406713.76454829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18523564
PAW double counting = 61683.10873040 -60061.70488175
entropy T*S EENTRO = -0.00031913
eigenvalues EBANDS = -2533.64723061
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91681861 eV
energy without entropy = -417.91649948 energy(sigma->0) = -417.91671223
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6478
total energy-change (2. order) :-0.2497015E-03 (-0.5555530E-06)
number of electron 674.0000011 magnetization 0.0080004
augmentation part 200.2255999 magnetization 0.0079850
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.119086 electrons x Angstroem
Tr[quadrupol] -14248.160840
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000415 eV
added-field ion interaction -9.826845 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13987E-02 rms(broyden)= 0.13985E-02
rms(prec ) = 0.18310E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5990
24.1635 12.0602 3.8931 2.5231 2.2302 2.2302 1.5264 1.5264 1.4419 1.4419
1.0450 0.8829 0.8829 0.7086 0.7086 0.6045 0.6045 0.6017 0.5276 0.5276
0.0684 0.4047 0.4047 0.3577 0.3577 0.1649 0.1658 0.1672 0.1701 0.1929
0.2079 0.3201 0.3057 0.2978 0.2978 0.2817 0.2659 0.2594 0.2424 0.2485
0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.82512356
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406713.88059062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18458061
PAW double counting = 61683.31097965 -60061.91122628
entropy T*S EENTRO = -0.00032430
eigenvalues EBANDS = -2532.76502320
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91706831 eV
energy without entropy = -417.91674401 energy(sigma->0) = -417.91696021
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5952
total energy-change (2. order) :-0.2393795E-03 (-0.3333725E-06)
number of electron 674.0000011 magnetization 0.0072493
augmentation part 200.2255288 magnetization 0.0075145
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.119363 electrons x Angstroem
Tr[quadrupol] -14248.148084
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000417 eV
added-field ion interaction -10.205875 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85794E-03 rms(broyden)= 0.85756E-03
rms(prec ) = 0.10311E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5789
24.1727 12.0457 3.9557 2.5779 2.2461 2.2461 1.5164 1.5164 1.4619 1.4619
0.9664 0.9121 0.9121 0.7093 0.7093 0.6842 0.6842 0.6243 0.5560 0.5560
0.0706 0.4505 0.4069 0.3710 0.3710 0.3347 0.1649 0.1658 0.1671 0.1701
0.1929 0.2080 0.3190 0.3080 0.3013 0.2844 0.2660 0.2594 0.2447 0.2447
0.2520 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.44609170
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406714.11449337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18505506
PAW double counting = 61683.17319036 -60061.77256652
entropy T*S EENTRO = -0.00032103
eigenvalues EBANDS = -2532.15367616
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91730769 eV
energy without entropy = -417.91698666 energy(sigma->0) = -417.91720068
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5270
total energy-change (2. order) :-0.2178327E-03 (-0.2092683E-06)
number of electron 674.0000011 magnetization 0.0045033
augmentation part 200.2253748 magnetization 0.0049417
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.119534 electrons x Angstroem
Tr[quadrupol] -14248.150733
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000418 eV
added-field ion interaction -10.220493 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89510E-03 rms(broyden)= 0.89487E-03
rms(prec ) = 0.12576E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5736
24.1853 12.0187 4.0809 2.6048 2.2410 2.2410 1.5230 1.5230 1.5145 1.5145
1.0779 1.0779 0.8804 0.8804 0.7613 0.7613 0.6939 0.6283 0.5761 0.5761
0.5471 0.0688 0.4330 0.4008 0.3688 0.3688 0.1648 0.1658 0.1701 0.1671
0.1929 0.2079 0.3241 0.3178 0.3055 0.2911 0.2911 0.2663 0.2595 0.2572
0.2428 0.2470 0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.43147198
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406714.32440466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18565659
PAW double counting = 61683.03787888 -60061.63613666
entropy T*S EENTRO = -0.00032046
eigenvalues EBANDS = -2531.93108347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91752552 eV
energy without entropy = -417.91720507 energy(sigma->0) = -417.91741870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4184
total energy-change (2. order) :-0.2246229E-03 (-0.1054423E-06)
number of electron 674.0000011 magnetization 0.0005720
augmentation part 200.2253104 magnetization 0.0015907
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.119646 electrons x Angstroem
Tr[quadrupol] -14248.167002
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000419 eV
added-field ion interaction -9.873075 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46937E-03 rms(broyden)= 0.46893E-03
rms(prec ) = 0.52545E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5700
24.1969 11.9979 4.2937 2.9612 2.1319 2.1054 2.1054 1.5112 1.5112 1.2553
1.2553 1.0948 1.0948 0.7906 0.7906 0.7237 0.7237 0.6203 0.6203 0.5643
0.5643 0.0609 0.4847 0.3982 0.3892 0.3604 0.3604 0.1649 0.1658 0.1701
0.1671 0.1929 0.2079 0.3212 0.3147 0.3047 0.2910 0.2910 0.2665 0.2594
0.2575 0.2424 0.2472 0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.77888924
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406714.43068633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18585295
PAW double counting = 61682.94925944 -60061.54737439
entropy T*S EENTRO = -0.00032448
eigenvalues EBANDS = -2532.17277884
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91775015 eV
energy without entropy = -417.91742566 energy(sigma->0) = -417.91764198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4845
total energy-change (2. order) :-0.3559445E-03 (-0.1505919E-06)
number of electron 674.0000011 magnetization -0.0002275
augmentation part 200.2252724 magnetization 0.0013920
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.119676 electrons x Angstroem
Tr[quadrupol] -14248.182930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000419 eV
added-field ion interaction -9.518509 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42255E-03 rms(broyden)= 0.42208E-03
rms(prec ) = 0.44641E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5460
20.8205 11.7242 4.4660 2.8284 2.3028 1.9556 1.6455 1.6455 1.5353 1.2576
0.9125 0.9125 0.7467 0.7016 0.6355 0.6355 0.5548 0.5548 0.0494 0.5005
0.4542 0.3913 0.3720 0.1930 0.1649 0.1658 0.1669 0.1700 0.3444 0.3337
0.3037 0.3037 0.3036 0.2853 0.2351 0.2665 0.2554 0.2537 0.2448 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.13345483
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406714.54370292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18584788
PAW double counting = 61682.90910966 -60061.50782569
entropy T*S EENTRO = -0.00031908
eigenvalues EBANDS = -2532.41408305
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91810609 eV
energy without entropy = -417.91778701 energy(sigma->0) = -417.91799973
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3927
total energy-change (2. order) :-0.3209641E-03 (-0.1035045E-06)
number of electron 674.0000011 magnetization -0.0004492
augmentation part 200.2252867 magnetization 0.0009227
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.119456 electrons x Angstroem
Tr[quadrupol] -14248.216824
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000417 eV
added-field ion interaction -8.788126 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55983E-03 rms(broyden)= 0.55947E-03
rms(prec ) = 0.73993E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5427
20.8091 11.7695 4.5067 3.1523 2.2773 2.1797 1.6814 1.6814 1.4192 1.4192
0.9493 0.9493 0.8395 0.7667 0.6306 0.6306 0.5939 0.5453 0.5453 0.0527
0.4561 0.4163 0.3910 0.3716 0.1930 0.1649 0.1658 0.1670 0.1700 0.3396
0.3283 0.3036 0.3036 0.3041 0.2337 0.2796 0.2664 0.2447 0.2539 0.2472
0.2516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.86384004
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406714.63427063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18573233
PAW double counting = 61682.97321700 -60061.57309562
entropy T*S EENTRO = -0.00032196
eigenvalues EBANDS = -2533.05294048
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91842705 eV
energy without entropy = -417.91810510 energy(sigma->0) = -417.91831974
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3757
total energy-change (2. order) :-0.2403947E-03 (-0.7581515E-07)
number of electron 674.0000011 magnetization 0.0004388
augmentation part 200.2252662 magnetization 0.0015673
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.119359 electrons x Angstroem
Tr[quadrupol] -14248.250200
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000417 eV
added-field ion interaction -8.068772 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37989E-03 rms(broyden)= 0.37939E-03
rms(prec ) = 0.47680E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5423
20.8214 11.7912 4.8539 3.3885 2.2707 2.2707 1.6988 1.6988 1.4628 1.4628
1.0600 0.9117 0.9117 0.7639 0.6575 0.6575 0.0520 0.6011 0.5589 0.5589
0.5176 0.4493 0.3996 0.3892 0.3715 0.1930 0.1649 0.1658 0.1670 0.1700
0.3345 0.3204 0.3018 0.3018 0.3048 0.2336 0.2747 0.2664 0.2447 0.2538
0.2522 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.58319477
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406714.70300273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18573046
PAW double counting = 61682.99601349 -60061.59635690
entropy T*S EENTRO = -0.00032150
eigenvalues EBANDS = -2533.70333732
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91866745 eV
energy without entropy = -417.91834595 energy(sigma->0) = -417.91856028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4064
total energy-change (2. order) :-0.1916880E-03 (-0.9104492E-07)
number of electron 674.0000011 magnetization 0.0014324
augmentation part 200.2252245 magnetization 0.0020681
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.119295 electrons x Angstroem
Tr[quadrupol] -14248.284013
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000416 eV
added-field ion interaction -7.352582 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28466E-03 rms(broyden)= 0.28398E-03
rms(prec ) = 0.34819E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5528
20.8244 11.7866 5.5742 3.4056 2.3302 2.3302 1.6605 1.6605 1.6574 1.6574
1.2137 0.9316 0.8675 0.8675 0.7683 0.6347 0.6347 0.0520 0.5946 0.5384
0.5384 0.4891 0.4420 0.3926 0.1649 0.1658 0.1670 0.1700 0.1932 0.3727
0.3532 0.3353 0.3190 0.3025 0.3025 0.3036 0.2319 0.2742 0.2664 0.2539
0.2440 0.2472 0.2496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.29938460
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406714.77639548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18581340
PAW double counting = 61683.01398909 -60061.61459165
entropy T*S EENTRO = -0.00032319
eigenvalues EBANDS = -2534.34614819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91885914 eV
energy without entropy = -417.91853594 energy(sigma->0) = -417.91875141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3415
total energy-change (2. order) :-0.1307288E-03 (-0.4614720E-07)
number of electron 674.0000011 magnetization -0.0002921
augmentation part 200.2251920 magnetization -0.0001359
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.119188 electrons x Angstroem
Tr[quadrupol] -14248.318004
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000416 eV
added-field ion interaction -6.634766 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19910E-03 rms(broyden)= 0.19813E-03
rms(prec ) = 0.23568E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5667
20.8796 11.7499 6.4654 3.6996 2.4105 2.3222 1.8911 1.6863 1.6863 1.4020
1.4020 0.9589 0.9589 0.8241 0.7696 0.6682 0.6682 0.5927 0.5927 0.5439
0.5439 0.0535 0.4397 0.4397 0.3927 0.3719 0.1649 0.1658 0.1670 0.1700
0.1930 0.3393 0.3393 0.3158 0.3052 0.2971 0.2971 0.2320 0.2743 0.2664
0.2541 0.2443 0.2472 0.2506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.01720193
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406714.82455687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18589082
PAW double counting = 61683.02013649 -60061.62083945
entropy T*S EENTRO = -0.00032392
eigenvalues EBANDS = -2535.01591114
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91898987 eV
energy without entropy = -417.91866594 energy(sigma->0) = -417.91888189
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) :-0.9774909E-04 (-0.6137504E-07)
number of electron 674.0000011 magnetization -0.0019060
augmentation part 200.2251926 magnetization -0.0014207
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.118997 electrons x Angstroem
Tr[quadrupol] -14248.352071
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000414 eV
added-field ion interaction -5.914018 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21149E-03 rms(broyden)= 0.21059E-03
rms(prec ) = 0.26799E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2999
12.0445 6.9082 6.9082 3.3782 2.3214 2.3214 1.8101 1.4550 1.4550 1.0233
0.8779 0.8779 0.8411 0.8030 0.8030 0.0496 0.6489 0.5789 0.5789 0.5025
0.5025 0.4358 0.4056 0.3792 0.1700 0.1669 0.1650 0.1655 0.3404 0.3308
0.3241 0.3027 0.3027 0.2994 0.2400 0.2439 0.2474 0.2502 0.2658 0.2718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.73795103
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406714.82035202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18577030
PAW double counting = 61682.99870370 -60061.59925974
entropy T*S EENTRO = -0.00032457
eigenvalues EBANDS = -2535.74098860
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91908761 eV
energy without entropy = -417.91876305 energy(sigma->0) = -417.91897943
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3186
total energy-change (2. order) :-0.5918986E-04 (-0.3868301E-07)
number of electron 674.0000011 magnetization -0.0014931
augmentation part 200.2252069 magnetization -0.0007027
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.118927 electrons x Angstroem
Tr[quadrupol] -14248.368480
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000414 eV
added-field ion interaction -5.555712 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13627E-03 rms(broyden)= 0.13486E-03
rms(prec ) = 0.14963E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3157
12.0586 7.2756 7.2756 3.6198 2.4447 2.2944 1.8054 1.3943 1.3943 1.0138
1.0138 1.0046 1.0046 0.8071 0.8071 0.6974 0.0575 0.6309 0.5651 0.5651
0.4946 0.4946 0.4170 0.3792 0.1700 0.1670 0.1649 0.1657 0.3666 0.3403
0.3289 0.3168 0.3035 0.2984 0.2882 0.2715 0.2657 0.2396 0.2439 0.2476
0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.09625778
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406714.80340822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18562355
PAW double counting = 61682.97446854 -60061.57483350
entropy T*S EENTRO = -0.00032373
eigenvalues EBANDS = -2536.11634349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91914680 eV
energy without entropy = -417.91882307 energy(sigma->0) = -417.91903889
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3099
total energy-change (2. order) :-0.3146991E-04 (-0.3192816E-07)
number of electron 674.0000011 magnetization -0.0010607
augmentation part 200.2251989 magnetization -0.0004752
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.118908 electrons x Angstroem
Tr[quadrupol] -14248.403291
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000414 eV
added-field ion interaction -4.845304 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11254E-03 rms(broyden)= 0.11082E-03
rms(prec ) = 0.14242E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3331
12.1803 7.7863 7.7863 3.5974 2.5429 2.2570 1.8152 1.6637 1.3298 1.3298
1.0530 0.9364 0.9364 0.8524 0.7815 0.6758 0.6758 0.0607 0.5675 0.5675
0.5175 0.5175 0.4172 0.3984 0.3765 0.1700 0.1669 0.1649 0.1656 0.3476
0.3407 0.3228 0.3041 0.3041 0.2983 0.2398 0.2410 0.2483 0.2495 0.2723
0.2653 0.2648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.80666525
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406714.79651237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18558613
PAW double counting = 61682.97616724 -60061.57640274
entropy T*S EENTRO = -0.00032474
eigenvalues EBANDS = -2536.83376932
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91917827 eV
energy without entropy = -417.91885354 energy(sigma->0) = -417.91907003
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2725
total energy-change (2. order) :-0.1111523E-04 (-0.1901467E-07)
number of electron 674.0000011 magnetization -0.0005571
augmentation part 200.2252016 magnetization -0.0001751
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.118904 electrons x Angstroem
Tr[quadrupol] -14248.438961
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000414 eV
added-field ion interaction -4.135589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63677E-04 rms(broyden)= 0.60601E-04
rms(prec ) = 0.64929E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3281
12.2452 8.8545 7.0128 3.6177 2.6243 2.2486 2.0539 1.6233 1.4208 1.1379
1.1379 0.9341 0.9341 0.8605 0.7563 0.7563 0.6486 0.6486 0.5664 0.5664
0.0624 0.5233 0.4161 0.4161 0.3783 0.3783 0.1700 0.1669 0.1649 0.1656
0.2143 0.3409 0.3318 0.3183 0.2979 0.2921 0.2921 0.2715 0.2656 0.2482
0.2529 0.2515 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.51638072
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406714.79838960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18558168
PAW double counting = 61682.97201444 -60061.57217786
entropy T*S EENTRO = -0.00032415
eigenvalues EBANDS = -2537.54168690
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91918939 eV
energy without entropy = -417.91886524 energy(sigma->0) = -417.91908134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2570
total energy-change (2. order) :-0.6951959E-05 (-0.1429694E-07)
number of electron 674.0000011 magnetization -0.0005571
augmentation part 200.2252016 magnetization -0.0001751
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.118916 electrons x Angstroem
Tr[quadrupol] -14248.474629
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000414 eV
added-field ion interaction -3.426420 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.22554918
Ewald energy TEWEN = 356806.36877897
-Hartree energ DENC = -406714.79542534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18557742
PAW double counting = 61682.97681782 -60061.57693569
entropy T*S EENTRO = -0.00032410
eigenvalues EBANDS = -2538.25386790
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91919634 eV
energy without entropy = -417.91887224 energy(sigma->0) = -417.91908831
--------------------------------------------------------------------------------------------------------
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 -73.8426 2 -73.8440 3 -73.8466 4 -73.8499 5 -73.8308
6 -73.8221 7 -73.8314 8 -73.8332 9 -73.8564 10 -73.8383
11 -73.8550 12 -73.8268 13 -73.8474 14 -73.8525 15 -73.8557
16 -73.8419 17 -74.3686 18 -74.3715 19 -74.3536 20 -74.3426
21 -74.3711 22 -74.3651 23 -74.3511 24 -74.3687 25 -74.3380
26 -74.3612 27 -74.3586 28 -74.3647 29 -74.3753 30 -74.3732
31 -74.3680 32 -74.3356 33 -74.3612 34 -74.3525 35 -74.3652
36 -74.3679 37 -74.3642 38 -74.3577 39 -74.3589 40 -74.3669
41 -74.3413 42 -74.3513 43 -74.3503 44 -74.3380 45 -74.3340
46 -74.3569 47 -74.3852 48 -74.3562 49 -73.8421 50 -73.8599
51 -73.8554 52 -73.8738 53 -74.2322 54 -73.8253 55 -73.8477
56 -73.8670 57 -73.8717 58 -73.8502 59 -73.8575 60 -73.8470
61 -73.8716 62 -73.8401 63 -73.8248 64 -73.8696 65 -40.0605
66 -39.8376 67 -39.4889 68 -40.7608 69 -76.8884 70 -77.1778
71 -76.9739 72 -76.0024 73 -95.1082
E-fermi : -0.1945 XC(G=0): -5.1094 alpha+bet : -5.3889
Fermi energy: -0.1944673862
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6211 1.00000
2 -21.5705 1.00000
3 -21.0842 1.00000
4 -20.6626 1.00000
5 -12.6302 1.00000
6 -9.7924 1.00000
7 -9.7572 1.00000
8 -9.4668 1.00000
9 -8.4460 1.00000
10 -7.9732 1.00000
11 -7.9513 1.00000
12 -7.9507 1.00000
13 -7.9470 1.00000
14 -7.9443 1.00000
15 -7.9416 1.00000
16 -7.7479 1.00000
17 -7.3153 1.00000
18 -7.2666 1.00000
19 -7.1891 1.00000
20 -7.0285 1.00000
21 -7.0183 1.00000
22 -7.0146 1.00000
23 -6.9543 1.00000
24 -6.8772 1.00000
25 -6.8753 1.00000
26 -6.8735 1.00000
27 -6.8645 1.00000
28 -6.8622 1.00000
29 -6.8594 1.00000
30 -6.8554 1.00000
31 -6.8503 1.00000
32 -6.6160 1.00000
33 -6.4133 1.00000
34 -6.4100 1.00000
35 -6.3939 1.00000
36 -6.1244 1.00000
37 -6.1221 1.00000
38 -6.1154 1.00000
39 -6.1114 1.00000
40 -6.1096 1.00000
41 -6.1087 1.00000
42 -6.1066 1.00000
43 -6.1057 1.00000
44 -6.1021 1.00000
45 -6.1001 1.00000
46 -6.0974 1.00000
47 -6.0957 1.00000
48 -6.0924 1.00000
49 -6.0897 1.00000
50 -6.0834 1.00000
51 -6.0175 1.00000
52 -6.0139 1.00000
53 -6.0090 1.00000
54 -5.9504 1.00000
55 -5.9467 1.00000
56 -5.9390 1.00000
57 -5.9387 1.00000
58 -5.9351 1.00000
59 -5.9270 1.00000
60 -5.7704 1.00000
61 -5.7645 1.00000
62 -5.7607 1.00000
63 -5.7529 1.00000
64 -5.7440 1.00000
65 -5.7315 1.00000
66 -5.6303 1.00000
67 -5.6284 1.00000
68 -5.6244 1.00000
69 -5.6218 1.00000
70 -5.6168 1.00000
71 -5.6144 1.00000
72 -5.5203 1.00000
73 -5.2940 1.00000
74 -5.2776 1.00000
75 -5.2758 1.00000
76 -5.2747 1.00000
77 -5.2714 1.00000
78 -5.2642 1.00000
79 -5.2234 1.00000
80 -5.1884 1.00000
81 -5.1796 1.00000
82 -5.1508 1.00000
83 -5.1212 1.00000
84 -5.1188 1.00000
85 -5.1145 1.00000
86 -5.1097 1.00000
87 -5.1061 1.00000
88 -5.0879 1.00000
89 -5.0780 1.00000
90 -5.0743 1.00000
91 -5.0724 1.00000
92 -5.0707 1.00000
93 -5.0653 1.00000
94 -5.0605 1.00000
95 -4.7649 1.00000
96 -4.6795 1.00000
97 -4.6685 1.00000
98 -4.6674 1.00000
99 -4.6579 1.00000
100 -4.6525 1.00000
101 -4.6320 1.00000
102 -4.6143 1.00000
103 -4.6138 1.00000
104 -4.6114 1.00000
105 -4.6075 1.00000
106 -4.6039 1.00000
107 -4.6020 1.00000
108 -4.6003 1.00000
109 -4.5961 1.00000
110 -4.5957 1.00000
111 -4.5911 1.00000
112 -4.5824 1.00000
113 -4.5280 1.00000
114 -4.4718 1.00000
115 -4.4694 1.00000
116 -4.4683 1.00000
117 -4.4655 1.00000
118 -4.4611 1.00000
119 -4.3734 1.00000
120 -4.1963 1.00000
121 -4.1932 1.00000
122 -4.1887 1.00000
123 -4.1810 1.00000
124 -4.1779 1.00000
125 -4.1741 1.00000
126 -4.1715 1.00000
127 -4.1687 1.00000
128 -4.1561 1.00000
129 -4.1062 1.00000
130 -4.0998 1.00000
131 -4.0847 1.00000
132 -4.0533 1.00000
133 -4.0334 1.00000
134 -4.0243 1.00000
135 -4.0215 1.00000
136 -4.0160 1.00000
137 -4.0151 1.00000
138 -4.0015 1.00000
139 -3.9150 1.00000
140 -3.8905 1.00000
141 -3.8837 1.00000
142 -3.8823 1.00000
143 -3.8773 1.00000
144 -3.8714 1.00000
145 -3.8542 1.00000
146 -3.8522 1.00000
147 -3.8481 1.00000
148 -3.8449 1.00000
149 -3.7444 1.00000
150 -3.7401 1.00000
151 -3.7368 1.00000
152 -3.6539 1.00000
153 -3.6516 1.00000
154 -3.6479 1.00000
155 -3.6456 1.00000
156 -3.6368 1.00000
157 -3.6169 1.00000
158 -3.5483 1.00000
159 -3.5374 1.00000
160 -3.5346 1.00000
161 -3.4101 1.00000
162 -3.4012 1.00000
163 -3.3955 1.00000
164 -3.3921 1.00000
165 -3.3864 1.00000
166 -3.3836 1.00000
167 -3.3150 1.00000
168 -3.2969 1.00000
169 -3.2962 1.00000
170 -3.2937 1.00000
171 -3.2824 1.00000
172 -3.2793 1.00000
173 -3.2725 1.00000
174 -3.2698 1.00000
175 -3.2261 1.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.82451
E6 (eV) : -20.0100
E8 (eV) : -17.8145
% 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 392251.30223392059.24870************ -249.32059 -167.68230 129.95330
Hartree402561.94632402378.38068************ -206.69053 -139.67523 94.47218
E(xc) -2991.56741 -2991.44528 -3009.77984 -0.15155 -0.18718 0.10859
Local ************************813573.92178 453.68123 310.64631 -218.82766
n-local 305.00443 301.27994 244.14577 0.47308 1.70789 2.20932
augment 3337.87571 3338.83970 3448.55751 -0.20785 -1.06226 -0.77198
Kinetic 9878.29038 9863.87112 10143.37956 2.39720 -2.45278 -6.24750
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.79666 -39.74299 -26.91367 0.02729 0.01911 -0.01124
-------------------------------------------------------------------------------------
Total -67.07927 -67.09241 -3.11999 0.20829 1.31356 0.88501
in kB -34.75089 -34.75769 -1.61633 0.10790 0.68050 0.45848
external pressure = -23.71 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)
-----------------------------------------------------------------------------------
10.96064 6.34650 0.04943 -0.000398 0.002149 -0.020014
9.57624 8.74908 0.04822 -0.000355 0.002287 -0.018974
8.19077 6.34780 0.06009 -0.001080 0.006150 -0.001329
6.80410 8.74781 0.06071 0.002678 0.001299 -0.001581
12.34560 3.94601 0.04782 -0.002240 0.002763 -0.030201
10.96183 1.54776 0.04953 0.000989 -0.000945 -0.018907
9.57709 3.94690 0.05230 0.001286 0.003141 -0.014529
2.64571 1.54746 0.04315 0.000560 -0.000574 -0.028350
15.12036 8.74828 0.06152 0.000833 0.002484 -0.002209
13.73222 6.34839 0.05412 0.002402 0.004325 -0.018169
12.34619 8.74819 0.05434 0.000782 0.002468 -0.016992
5.41924 6.34761 0.05852 0.003175 0.007555 0.004933
8.19087 1.54713 0.05149 0.002350 0.000551 -0.017227
6.80576 3.94725 0.06052 0.004383 0.003113 -0.013254
5.41803 1.54596 0.05444 0.001143 0.000896 -0.020500
4.03246 3.94567 0.05367 0.000361 0.003694 -0.028662
12.34650 7.14472 2.34448 -0.001727 -0.000948 0.002424
10.95868 4.74280 2.34661 -0.002298 -0.005050 0.003086
9.57332 7.14836 2.34583 0.003731 0.002722 0.010096
13.73358 4.74489 2.33865 -0.000689 -0.002505 -0.002325
10.96020 9.54421 2.34836 -0.001046 -0.000570 0.005581
4.03255 2.34324 2.34273 -0.003275 -0.002682 -0.007619
8.19069 9.54504 2.34156 0.003872 -0.000715 0.007695
12.34495 2.33975 2.34031 -0.005600 -0.008608 -0.006944
8.18505 4.74846 2.35665 -0.003750 -0.002436 0.016311
6.79856 7.14180 2.36674 -0.002793 -0.007484 0.029756
5.41775 4.74605 2.35493 -0.005417 -0.005413 0.012865
15.12268 7.14244 2.35877 -0.003460 -0.009183 0.024964
9.57580 2.34216 2.34617 -0.001802 -0.007274 0.008363
13.73134 9.54321 2.34791 -0.003144 -0.004858 0.013000
6.80265 2.34346 2.34816 -0.000240 -0.003143 0.005434
16.50527 9.53392 2.35860 -0.000789 -0.006716 0.015563
5.42156 3.13441 4.60414 -0.012722 -0.016637 -0.008931
4.02648 5.53411 4.60627 -0.007456 -0.016523 -0.010882
2.63261 3.13390 4.58715 -0.011510 -0.011267 -0.014734
12.33861 5.53212 4.59353 -0.006577 -0.007866 -0.003138
6.80736 0.74069 4.60448 -0.000090 -0.004744 0.000888
10.95848 7.93508 4.60258 -0.002950 -0.002412 0.000401
4.02782 0.73786 4.60071 -0.003870 -0.003327 -0.004647
13.72975 7.94275 4.60415 -0.004132 -0.009609 0.007803
9.57067 5.53381 4.60896 0.000959 -0.008175 0.003202
8.19502 3.14067 4.60658 0.003987 -0.012397 0.007458
6.79574 5.53846 4.63436 -0.013460 -0.012857 -0.000328
10.95453 3.13602 4.61053 -0.009036 -0.010432 0.005719
8.18896 7.93912 4.60875 -0.004002 -0.000476 0.006760
1.25318 0.73377 4.60059 -0.003952 -0.010536 0.008324
5.41614 7.91774 4.65125 -0.003955 -0.011210 0.009701
9.57770 0.73760 4.60168 -0.004568 -0.007371 0.014934
6.81260 3.89945 6.90787 -0.013704 -0.022053 -0.013440
5.41513 1.51780 6.90425 -0.012938 -0.011245 -0.011692
4.00621 3.89008 6.86441 -0.002776 -0.011701 -0.030446
8.18711 1.52659 6.91547 0.002007 -0.011206 0.000970
5.40122 6.30259 6.93936 -0.001070 -0.008725 0.063272
15.10416 8.74540 6.90407 -0.008159 -0.015460 0.009135
13.69692 6.33141 6.87464 -0.005661 -0.013945 -0.017628
12.33759 8.73433 6.90251 -0.004857 -0.015808 -0.002210
2.63804 1.52119 6.90175 -0.013462 -0.011253 -0.013944
12.33412 3.92508 6.90540 -0.010184 -0.009483 -0.016058
10.95648 1.53015 6.90868 -0.004936 -0.010368 0.007746
9.57283 3.92524 6.93794 -0.009832 -0.008363 0.002601
9.56985 8.72643 6.90295 -0.003870 -0.006889 0.001632
8.19958 6.32602 6.91642 -0.000057 -0.016464 0.011376
6.80914 8.73722 6.91039 -0.009693 -0.008255 0.017609
10.95135 6.32739 6.90690 -0.005606 -0.004579 -0.002683
8.78083 3.21307 9.23326 0.052097 -0.111634 0.203437
8.33664 5.63658 9.04978 -0.005627 0.075216 0.144145
5.61518 5.13877 9.44239 -0.020426 0.211794 0.036299
5.40841 6.71405 9.52632 0.084549 0.196600 0.211825
8.34692 5.72064 10.06814 0.094973 0.066591 -0.006695
5.06493 5.91922 9.08495 0.031859 0.012864 0.016828
8.83387 3.26181 10.24255 -0.067711 -0.022783 -0.392902
6.48070 4.11030 10.30328 -0.223211 -0.227837 -0.207315
7.83786 4.38711 10.82201 0.253186 0.154332 0.073324
-----------------------------------------------------------------------------------
total drift: 0.000175 -0.000404 -0.002238
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.7437027810 eV
energy without entropy= -455.7433786793 energy(sigma->0) = -455.74359475
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.203 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.204 7.793
6 0.375 0.213 7.205 7.793
7 0.375 0.213 7.204 7.793
8 0.374 0.213 7.204 7.791
9 0.375 0.214 7.202 7.791
10 0.375 0.214 7.203 7.792
11 0.375 0.214 7.202 7.791
12 0.376 0.213 7.203 7.792
13 0.375 0.214 7.203 7.791
14 0.375 0.214 7.202 7.792
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.203 7.792
17 0.366 0.273 7.197 7.836
18 0.365 0.273 7.196 7.834
19 0.365 0.272 7.198 7.836
20 0.365 0.273 7.200 7.838
21 0.366 0.274 7.197 7.836
22 0.365 0.273 7.197 7.836
23 0.365 0.273 7.199 7.836
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 7.837
42 0.365 0.272 7.199 7.836
43 0.366 0.273 7.197 7.836
44 0.365 0.272 7.200 7.838
45 0.365 0.272 7.202 7.838
46 0.365 0.272 7.198 7.836
47 0.366 0.274 7.192 7.832
48 0.366 0.273 7.198 7.836
49 0.373 0.215 7.216 7.804
50 0.376 0.215 7.202 7.793
51 0.375 0.214 7.215 7.804
52 0.377 0.218 7.202 7.797
53 0.358 0.244 7.164 7.766
54 0.374 0.212 7.210 7.797
55 0.374 0.212 7.212 7.798
56 0.376 0.216 7.201 7.793
57 0.376 0.216 7.201 7.793
58 0.376 0.214 7.203 7.793
59 0.376 0.215 7.201 7.793
60 0.378 0.220 7.208 7.806
61 0.376 0.216 7.200 7.793
62 0.381 0.221 7.217 7.819
63 0.374 0.213 7.209 7.796
64 0.376 0.216 7.201 7.793
65 1.114 0.610 0.321 2.045
66 1.112 0.628 0.315 2.055
67 1.110 0.711 0.329 2.150
68 1.177 0.629 0.355 2.161
69 0.151 0.633 0.000 0.784
70 0.147 0.640 0.000 0.787
71 0.151 0.633 0.000 0.784
72 0.152 0.631 0.000 0.783
73 0.516 0.674 0.102 1.293
--------------------------------------------------
tot 29.31 21.42 462.26 513.00
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): 5182.383
User time (sec): 4179.661
System time (sec): 1002.722
Elapsed time (sec): 5185.921
Maximum memory used (kb): 217732.
Average memory used (kb): N/A
Minor page faults: 136334
Major page faults: 0
Voluntary context switches: 3193