./iterations/neb0_image05_iter15_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 2024.09.18 13:34:57
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- 3 2.77 10 2.77 7 2.77 5 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 4 2.77 8 2.77 3 2.77 1 2.77 23 2.79 19 2.80
21 2.80
3 0.408 0.661 0.002- 1 2.77 2 2.77 14 2.77 12 2.77 7 2.77 4 2.77 19 2.79 25 2.80
26 2.80
4 0.158 0.911 0.002- 8 2.77 2 2.77 6 2.77 9 2.77 12 2.77 3 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 24 2.80 18 2.80
20 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 2.80 29 2.80
32 2.81
7 0.658 0.411 0.002- 5 2.77 6 2.77 1 2.77 13 2.77 14 2.77 3 2.77 18 2.80 29 2.80
25 2.81
8 0.158 0.161 0.002- 16 2.77 4 2.77 6 2.77 5 2.77 2 2.77 15 2.77 24 2.80 23 2.80
22 2.80
9 0.908 0.911 0.002- 13 2.77 6 2.77 4 2.77 11 2.77 12 2.77 10 2.77 30 2.79 32 2.80
28 2.80
10 0.908 0.661 0.002- 1 2.77 11 2.77 5 2.77 16 2.77 9 2.77 12 2.77 17 2.79 20 2.80
28 2.80
11 0.658 0.911 0.002- 2 2.77 15 2.77 10 2.77 1 2.77 9 2.77 13 2.77 30 2.79 17 2.80
21 2.80
12 0.158 0.661 0.002- 3 2.77 4 2.77 9 2.77 14 2.77 10 2.77 16 2.77 28 2.80 26 2.80
27 2.80
13 0.658 0.161 0.002- 9 2.77 6 2.77 14 2.77 7 2.77 11 2.77 15 2.77 29 2.80 30 2.80
31 2.80
14 0.408 0.411 0.002- 13 2.77 3 2.77 7 2.77 15 2.77 12 2.77 16 2.77 31 2.80 25 2.80
27 2.80
15 0.408 0.161 0.002- 2 2.77 16 2.77 11 2.77 8 2.77 14 2.77 13 2.77 22 2.80 31 2.80
21 2.80
16 0.158 0.411 0.002- 8 2.77 15 2.77 5 2.77 10 2.77 14 2.77 12 2.77 20 2.79 22 2.80
27 2.80
17 0.741 0.744 0.081- 40 2.76 38 2.76 36 2.76 30 2.77 21 2.77 19 2.77 18 2.77 20 2.77
28 2.77 10 2.79 11 2.80 1 2.80
18 0.741 0.494 0.081- 36 2.75 41 2.76 44 2.77 29 2.77 24 2.77 17 2.77 19 2.78 20 2.78
25 2.78 7 2.80 5 2.80 1 2.80
19 0.491 0.744 0.081- 38 2.76 45 2.76 23 2.77 21 2.77 41 2.77 17 2.77 25 2.77 26 2.77
18 2.78 3 2.79 2 2.80 1 2.80
20 0.992 0.494 0.081- 36 2.76 35 2.76 34 2.76 28 2.77 27 2.77 22 2.77 17 2.77 24 2.77
18 2.78 16 2.79 10 2.80 5 2.80
21 0.491 0.994 0.081- 39 2.76 37 2.76 38 2.76 19 2.77 23 2.77 30 2.77 22 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 39 2.76 33 2.77 31 2.77 27 2.77 21 2.77 20 2.77 23 2.77
24 2.77 15 2.80 16 2.80 8 2.80
23 0.241 0.994 0.081- 39 2.76 46 2.76 45 2.77 19 2.77 21 2.77 24 2.77 32 2.77 22 2.77
26 2.78 4 2.79 2 2.79 8 2.80
24 0.992 0.244 0.081- 35 2.75 46 2.76 44 2.77 23 2.77 18 2.77 22 2.77 29 2.77 20 2.77
32 2.78 8 2.80 6 2.80 5 2.80
25 0.491 0.494 0.081- 41 2.75 42 2.76 26 2.77 27 2.77 31 2.77 19 2.77 43 2.77 29 2.78
18 2.78 14 2.80 3 2.80 7 2.81
26 0.241 0.744 0.081- 45 2.75 28 2.76 27 2.77 25 2.77 32 2.77 47 2.77 43 2.77 19 2.77
23 2.78 12 2.80 3 2.80 4 2.81
27 0.241 0.494 0.081- 34 2.76 26 2.77 33 2.77 28 2.77 20 2.77 25 2.77 43 2.77 22 2.77
31 2.77 14 2.80 16 2.80 12 2.80
28 0.992 0.744 0.081- 40 2.76 34 2.76 26 2.76 27 2.77 20 2.77 32 2.77 47 2.77 17 2.77
30 2.78 12 2.80 10 2.80 9 2.80
29 0.741 0.244 0.081- 48 2.76 44 2.76 42 2.76 18 2.77 31 2.77 30 2.77 24 2.77 25 2.78
32 2.78 13 2.80 7 2.80 6 2.80
30 0.741 0.994 0.081- 48 2.76 37 2.76 40 2.76 17 2.77 21 2.77 32 2.77 29 2.77 31 2.77
28 2.78 9 2.79 11 2.79 13 2.80
31 0.491 0.244 0.081- 37 2.76 33 2.76 42 2.76 22 2.77 27 2.77 21 2.77 25 2.77 29 2.77
30 2.77 15 2.80 14 2.80 13 2.80
32 0.992 0.993 0.081- 46 2.75 48 2.75 26 2.77 28 2.77 23 2.77 30 2.77 24 2.78 29 2.78
47 2.79 9 2.80 4 2.80 6 2.81
33 0.325 0.327 0.159- 31 2.76 27 2.77 22 2.77 43 2.77 42 2.77 37 2.77 34 2.77 39 2.78
51 2.78 35 2.78 49 2.80 50 2.80
34 0.075 0.577 0.159- 27 2.76 47 2.76 20 2.76 28 2.76 43 2.77 35 2.77 33 2.77 36 2.77
40 2.77 55 2.79 51 2.80 53 2.82
35 0.075 0.327 0.158- 24 2.75 22 2.76 20 2.76 36 2.77 39 2.77 34 2.77 51 2.77 44 2.77
46 2.77 33 2.78 58 2.80 57 2.81
36 0.825 0.576 0.158- 18 2.75 20 2.76 17 2.76 35 2.77 44 2.77 41 2.77 38 2.77 34 2.77
55 2.78 40 2.78 64 2.81 58 2.81
37 0.575 0.077 0.158- 30 2.76 21 2.76 31 2.76 40 2.77 48 2.77 33 2.77 42 2.77 39 2.78
38 2.78 50 2.80 52 2.80 56 2.81
38 0.575 0.826 0.158- 19 2.76 17 2.76 21 2.76 45 2.77 40 2.77 36 2.77 41 2.77 39 2.77
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 22 2.76 45 2.77 35 2.77 46 2.77 38 2.77 33 2.78
37 2.78 50 2.80 57 2.80 61 2.81
40 0.825 0.827 0.158- 17 2.76 28 2.76 30 2.76 37 2.77 38 2.77 47 2.77 48 2.77 34 2.77
36 2.78 55 2.79 54 2.79 56 2.80
41 0.575 0.576 0.158- 25 2.75 18 2.76 42 2.76 44 2.77 36 2.77 19 2.77 38 2.77 45 2.78
43 2.78 62 2.80 64 2.80 60 2.83
42 0.575 0.327 0.159- 29 2.76 25 2.76 41 2.76 31 2.76 44 2.77 33 2.77 48 2.77 37 2.77
43 2.78 49 2.79 52 2.81 60 2.82
43 0.324 0.577 0.159- 47 2.75 34 2.77 33 2.77 27 2.77 45 2.77 26 2.77 25 2.77 42 2.78
41 2.78 62 2.80 49 2.81 53 2.82
44 0.825 0.327 0.159- 29 2.76 48 2.77 24 2.77 41 2.77 42 2.77 18 2.77 36 2.77 46 2.77
35 2.77 58 2.79 59 2.80 60 2.82
45 0.325 0.827 0.158- 26 2.75 19 2.76 23 2.77 38 2.77 47 2.77 39 2.77 43 2.77 46 2.77
41 2.78 63 2.80 61 2.80 62 2.81
46 0.075 0.077 0.158- 32 2.75 23 2.76 24 2.76 48 2.77 44 2.77 35 2.77 45 2.77 39 2.77
47 2.78 57 2.80 59 2.80 63 2.80
47 0.076 0.825 0.159- 43 2.75 34 2.76 26 2.77 45 2.77 28 2.77 40 2.77 46 2.78 54 2.79
63 2.79 48 2.79 32 2.79 53 2.82
48 0.825 0.077 0.158- 32 2.75 30 2.76 29 2.76 44 2.77 46 2.77 37 2.77 42 2.77 40 2.77
47 2.79 54 2.80 59 2.80 52 2.81
49 0.411 0.407 0.238- 52 2.75 60 2.76 50 2.77 62 2.79 42 2.79 53 2.79 33 2.80 51 2.80
43 2.81
50 0.409 0.158 0.237- 56 2.76 51 2.76 61 2.77 49 2.77 52 2.77 57 2.77 39 2.80 37 2.80
33 2.80
51 0.159 0.406 0.237- 57 2.75 50 2.76 58 2.76 35 2.77 33 2.78 53 2.78 49 2.80 34 2.80
55 2.80
52 0.659 0.159 0.238- 49 2.75 54 2.75 60 2.77 56 2.77 50 2.77 59 2.77 37 2.80 48 2.81
42 2.81
53 0.158 0.658 0.239- 68 2.54 67 2.76 55 2.78 51 2.78 49 2.79 54 2.79 63 2.80 62 2.81
43 2.82 47 2.82 34 2.82
54 0.907 0.911 0.237- 52 2.75 59 2.76 56 2.77 47 2.79 55 2.79 40 2.79 63 2.79 53 2.79
48 2.80
55 0.906 0.660 0.237- 64 2.75 56 2.76 58 2.77 36 2.78 53 2.78 40 2.79 54 2.79 34 2.79
51 2.80
56 0.658 0.909 0.238- 55 2.76 50 2.76 61 2.77 54 2.77 52 2.77 64 2.77 38 2.80 40 2.80
37 2.81
57 0.159 0.159 0.237- 51 2.75 63 2.75 59 2.77 61 2.77 50 2.77 58 2.77 39 2.80 46 2.80
35 2.81
58 0.908 0.409 0.238- 51 2.76 60 2.76 59 2.77 55 2.77 64 2.77 57 2.77 44 2.79 35 2.80
36 2.81
59 0.909 0.159 0.238- 54 2.76 58 2.77 60 2.77 63 2.77 57 2.77 52 2.77 48 2.80 46 2.80
44 2.80
60 0.659 0.409 0.239- 65 2.57 49 2.76 58 2.76 59 2.77 62 2.77 52 2.77 64 2.77 42 2.82
44 2.82 41 2.83
61 0.409 0.909 0.238- 62 2.76 63 2.76 56 2.77 50 2.77 64 2.77 57 2.77 45 2.80 38 2.80
39 2.81
62 0.410 0.659 0.238- 66 2.26 64 2.75 61 2.76 60 2.77 63 2.78 49 2.79 43 2.80 41 2.80
53 2.81 45 2.81
63 0.159 0.910 0.238- 57 2.75 61 2.76 59 2.77 62 2.78 47 2.79 54 2.79 45 2.80 46 2.80
53 2.80
64 0.659 0.659 0.238- 55 2.75 62 2.75 61 2.77 58 2.77 56 2.77 60 2.77 41 2.80 36 2.81
38 2.81
65 0.624 0.338 0.319- 71 0.92 66 2.39 60 2.57
66 0.461 0.582 0.311- 69 1.09 62 2.26 65 2.39
67 0.243 0.535 0.324- 70 1.03 72 1.53 68 1.56 53 2.76
68 0.143 0.696 0.326- 70 0.97 67 1.56 53 2.54
69 0.458 0.598 0.348- 66 1.09
70 0.147 0.612 0.313- 68 0.97 67 1.03
71 0.631 0.338 0.351- 65 0.92
72 0.366 0.430 0.353- 67 1.53
73 0.475 0.459 0.371-
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)
0.658030620 0.660860200 0.002000870
0.408025430 0.910964350 0.001999440
0.408121160 0.660895960 0.002120080
0.158050140 0.910982020 0.002117160
0.907973200 0.410816900 0.002000860
0.907990350 0.161014090 0.001969900
0.658195650 0.410842620 0.002014380
0.157961660 0.160913700 0.001942650
0.907985390 0.910978940 0.002116910
0.907937270 0.660886910 0.002087210
0.657965370 0.910886420 0.002082650
0.158060780 0.660909660 0.002045960
0.658106600 0.160905530 0.002009130
0.408148300 0.410837970 0.002132490
0.408013850 0.160854050 0.002095790
0.158029120 0.410764890 0.002092490
0.741384340 0.744151790 0.080989570
0.741440450 0.494032270 0.080988050
0.491178750 0.744415390 0.080953610
0.991700710 0.494226070 0.080978780
0.491368250 0.994090780 0.081037780
0.241600250 0.244215380 0.081030780
0.241486940 0.994151260 0.080876400
0.991560990 0.244033160 0.080910550
0.490809740 0.494364450 0.081188020
0.241260450 0.743676730 0.081283440
0.241256550 0.494285200 0.081286340
0.991876970 0.743717200 0.081204240
0.741299020 0.244170900 0.081008510
0.741374890 0.993943160 0.080993000
0.491091150 0.244221910 0.081065050
0.991768580 0.993451190 0.081147550
0.325266260 0.326952310 0.158747220
0.075020850 0.576718890 0.158630580
0.074818790 0.326828340 0.158244430
0.824985930 0.576262460 0.158239740
0.575127400 0.077021060 0.158396770
0.574944880 0.826465520 0.158394840
0.324785970 0.076814110 0.158327990
0.824747930 0.826999270 0.158387280
0.575150320 0.576225580 0.158456250
0.574911390 0.327211390 0.158537870
0.324245550 0.577160540 0.159239190
0.824803570 0.326668510 0.158544860
0.324905990 0.826852530 0.158402280
0.074602520 0.076830330 0.158272170
0.075898380 0.825113150 0.159370370
0.824912840 0.077146570 0.158253590
0.410874550 0.407176370 0.237886440
0.408980730 0.158390590 0.237483070
0.158684710 0.406446580 0.236883490
0.658669400 0.159020300 0.237849110
0.157848400 0.657956810 0.239015760
0.906772650 0.910950630 0.237272470
0.905916760 0.659676520 0.236858070
0.657963080 0.909444420 0.237502380
0.158660210 0.158811270 0.237459100
0.908284000 0.408816020 0.237503790
0.908667220 0.159229810 0.237616720
0.659085220 0.408597020 0.238518690
0.408706560 0.908972720 0.237512940
0.410222130 0.659198340 0.237883400
0.158981460 0.910226100 0.237506590
0.658580790 0.659004810 0.237613030
0.623777180 0.338237220 0.319497330
0.460703840 0.581599660 0.311094850
0.243291080 0.535082270 0.324450300
0.143490000 0.695528490 0.325546920
0.458274510 0.597820700 0.348018970
0.146825850 0.612269540 0.313158320
0.631181810 0.338265390 0.351014050
0.366340770 0.429786340 0.353376610
0.475199820 0.459079880 0.371043960
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)
0.65803062 0.66086020 0.00200087
0.40802543 0.91096435 0.00199944
0.40812116 0.66089596 0.00212008
0.15805014 0.91098202 0.00211716
0.90797320 0.41081690 0.00200086
0.90799035 0.16101409 0.00196990
0.65819565 0.41084262 0.00201438
0.15796166 0.16091370 0.00194265
0.90798539 0.91097894 0.00211691
0.90793727 0.66088691 0.00208721
0.65796537 0.91088642 0.00208265
0.15806078 0.66090966 0.00204596
0.65810660 0.16090553 0.00200913
0.40814830 0.41083797 0.00213249
0.40801385 0.16085405 0.00209579
0.15802912 0.41076489 0.00209249
0.74138434 0.74415179 0.08098957
0.74144045 0.49403227 0.08098805
0.49117875 0.74441539 0.08095361
0.99170071 0.49422607 0.08097878
0.49136825 0.99409078 0.08103778
0.24160025 0.24421538 0.08103078
0.24148694 0.99415126 0.08087640
0.99156099 0.24403316 0.08091055
0.49080974 0.49436445 0.08118802
0.24126045 0.74367673 0.08128344
0.24125655 0.49428520 0.08128634
0.99187697 0.74371720 0.08120424
0.74129902 0.24417090 0.08100851
0.74137489 0.99394316 0.08099300
0.49109115 0.24422191 0.08106505
0.99176858 0.99345119 0.08114755
0.32526626 0.32695231 0.15874722
0.07502085 0.57671889 0.15863058
0.07481879 0.32682834 0.15824443
0.82498593 0.57626246 0.15823974
0.57512740 0.07702106 0.15839677
0.57494488 0.82646552 0.15839484
0.32478597 0.07681411 0.15832799
0.82474793 0.82699927 0.15838728
0.57515032 0.57622558 0.15845625
0.57491139 0.32721139 0.15853787
0.32424555 0.57716054 0.15923919
0.82480357 0.32666851 0.15854486
0.32490599 0.82685253 0.15840228
0.07460252 0.07683033 0.15827217
0.07589838 0.82511315 0.15937037
0.82491284 0.07714657 0.15825359
0.41087455 0.40717637 0.23788644
0.40898073 0.15839059 0.23748307
0.15868471 0.40644658 0.23688349
0.65866940 0.15902030 0.23784911
0.15784840 0.65795681 0.23901576
0.90677265 0.91095063 0.23727247
0.90591676 0.65967652 0.23685807
0.65796308 0.90944442 0.23750238
0.15866021 0.15881127 0.23745910
0.90828400 0.40881602 0.23750379
0.90866722 0.15922981 0.23761672
0.65908522 0.40859702 0.23851869
0.40870656 0.90897272 0.23751294
0.41022213 0.65919834 0.23788340
0.15898146 0.91022610 0.23750659
0.65858079 0.65900481 0.23761303
0.62377718 0.33823722 0.31949733
0.46070384 0.58159966 0.31109485
0.24329108 0.53508227 0.32445030
0.14349000 0.69552849 0.32554692
0.45827451 0.59782070 0.34801897
0.14682585 0.61226954 0.31315832
0.63118181 0.33826539 0.35101405
0.36634077 0.42978634 0.35337661
0.47519982 0.45907988 0.37104396
position of ions in cartesian coordinates (Angst):
10.95896317 6.34527297 0.05813010
9.57362055 8.74665696 0.05808856
8.18844062 6.34561632 0.06159344
6.80226787 8.74682661 0.06150861
12.34394896 3.94447323 0.05812981
10.95937006 1.54598257 0.05723035
9.57483323 3.94472019 0.05852260
2.64332170 1.54501868 0.05643867
15.11670669 8.74679704 0.06150134
13.72980087 6.34552943 0.06063849
12.34424726 8.74590871 0.06050601
5.41612255 6.34574786 0.05944008
8.18833252 1.54494023 0.05837008
6.80255790 3.94467554 0.06195398
5.41529425 1.54444594 0.06088776
4.02910686 3.94397386 0.06079188
12.34482004 7.14500016 2.35294246
10.95891742 4.74346860 2.35289830
9.57227735 7.14753113 2.35189773
13.73460181 4.74532938 2.35262898
10.95844102 9.54479836 2.35434308
4.03239283 2.34484275 2.35413971
8.18836760 9.54537906 2.34965460
12.34612120 2.34309316 2.35064674
8.18204163 4.74665804 2.35870791
6.79736384 7.14043886 2.36148009
5.41483146 4.74589712 2.36156434
15.11959725 7.14082743 2.35917914
9.57225573 2.34441567 2.35349271
13.72942090 9.54338098 2.35304211
6.79850928 2.34490545 2.35513533
16.50278308 9.53865732 2.35753216
5.41863730 3.13924436 4.61198984
4.02876008 5.53738716 4.60860117
2.64126443 3.13805406 4.59738258
12.34101650 5.53300473 4.59724632
6.80334132 0.73952048 4.60180842
10.95582460 7.93533840 4.60175235
4.02668411 0.73753344 4.59981020
13.72832444 7.94046322 4.60153272
9.57091004 5.53265062 4.60353646
8.18786368 3.14173192 4.60590772
6.79433726 5.54162767 4.62628276
10.95538345 3.13651944 4.60611079
8.18581421 7.93905429 4.60196850
1.25301554 0.73768918 4.59818849
5.41544999 7.92235357 4.63009385
9.57338286 0.74072557 4.59764870
6.81248567 3.90951855 6.91117517
5.41235788 1.52079294 6.89945629
4.01243699 3.90251145 6.88203705
8.18412155 1.52683913 6.91009064
5.39739894 6.31739596 6.94398464
15.10310423 8.74652522 6.89333786
13.70068994 6.33390782 6.88129854
12.33622822 8.73206329 6.90001730
2.63941174 1.52483212 6.89875991
12.33630300 3.92526171 6.90005826
10.95698338 1.52885075 6.90333915
9.57224744 3.92315898 6.92954355
9.57013167 8.72753425 6.90032409
8.20232320 6.32931656 6.91108685
6.80840292 8.73956862 6.90013961
10.95477759 6.32745837 6.90323195
8.79075485 3.24759683 9.28216847
8.33184449 5.58425004 9.03805615
5.66354455 5.13761165 9.42606420
5.44648550 6.67814180 9.45792366
8.39483125 5.73999694 10.11079094
5.02192802 5.87872800 9.09800493
8.87300539 3.24786730 10.19780524
6.44408138 4.12660899 10.26644331
7.81337784 4.40787197 10.77972247
--------------------------------------------------------------------------------------------------------
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 4536 (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) : 0.4235472E+04 (-0.2539651E+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 249,
dipolmoment 0.000000 0.000000 -0.000224 electrons x Angstroem
Tr[quadrupol] -14246.280912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003779 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64860443
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407891.11109017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.63688097
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00275877
eigenvalues EBANDS = 2476.94176488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.47186062 eV
energy without entropy = 4235.47461939 energy(sigma->0) = 4235.47278021
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10968
total energy-change (2. order) :-0.4338175E+04 (-0.3936221E+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 249,
dipolmoment 0.000000 0.000000 -0.000224 electrons x Angstroem
Tr[quadrupol] -14246.280912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003779 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64860443
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407891.11109017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.63688097
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00251457
eigenvalues EBANDS = -1861.23352089
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.70318095 eV
energy without entropy = -102.70066638 energy(sigma->0) = -102.70234276
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3234373E+03 (-0.3026977E+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 249,
dipolmoment 0.000000 0.000000 -0.000224 electrons x Angstroem
Tr[quadrupol] -14246.280912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003779 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64860443
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407891.11109017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.63688097
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00998482
eigenvalues EBANDS = -2184.68332656
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.14048724 eV
energy without entropy = -426.15047205 energy(sigma->0) = -426.14381551
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.8614638E+01 (-0.8493199E+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 249,
dipolmoment 0.000000 0.000000 -0.000224 electrons x Angstroem
Tr[quadrupol] -14246.280912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003779 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64860443
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407891.11109017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.63688097
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01423547
eigenvalues EBANDS = -2193.30221477
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.75512479 eV
energy without entropy = -434.76936026 energy(sigma->0) = -434.75986994
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10920
total energy-change (2. order) :-0.2957045E+00 (-0.2948800E+00)
number of electron 674.0000010 magnetization 69.7933024
augmentation part 188.6718946 magnetization 54.5648646
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.000224 electrons x Angstroem
Tr[quadrupol] -14246.280912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003779 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99456E+01 rms(broyden)= 0.99453E+01
rms(prec ) = 0.10013E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64860443
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407891.11109017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.63688097
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01453591
eigenvalues EBANDS = -2193.59821966
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.05082924 eV
energy without entropy = -435.06536515 energy(sigma->0) = -435.05567454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9716
total energy-change (2. order) : 0.5589905E+02 (-0.1137931E+02)
number of electron 674.0000011 magnetization 66.4230994
augmentation part 198.4767789 magnetization 48.2729805
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.021078 electrons x Angstroem
Tr[quadrupol] -14237.270172
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction 0.543583 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67624E+01 rms(broyden)= 0.67622E+01
rms(prec ) = 0.69466E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0581
1.0581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.19595313
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407158.32787652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.80036491
PAW double counting = 52074.50504111 -50365.85608088
entropy T*S EENTRO = 0.00550628
eigenvalues EBANDS = -2787.98122216
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.15177854 eV
energy without entropy = -379.15728482 energy(sigma->0) = -379.15361397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9904
total energy-change (2. order) :-0.1139141E+03 (-0.1544857E+02)
number of electron 674.0000011 magnetization 63.2765526
augmentation part 194.5538786 magnetization 52.8076110
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.543826 electrons x Angstroem
Tr[quadrupol] -14260.962156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008652 eV
added-field ion interaction -17.269929 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89219E+01 rms(broyden)= 0.89217E+01
rms(prec ) = 0.99301E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8852
1.4129 0.3575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.37380198
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407978.80731908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.39441337
PAW double counting = 57223.15118643 -55560.69874314
entropy T*S EENTRO = -0.00261511
eigenvalues EBANDS = -2003.98316061
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -493.06590060 eV
energy without entropy = -493.06328549 energy(sigma->0) = -493.06502890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9781
total energy-change (2. order) : 0.1101981E+03 (-0.5766261E+01)
number of electron 674.0000011 magnetization 61.2734235
augmentation part 201.5007198 magnetization 46.2331588
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.286980 electrons x Angstroem
Tr[quadrupol] -14248.912495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002409 eV
added-field ion interaction 7.400967 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32632E+01 rms(broyden)= 0.32630E+01
rms(prec ) = 0.38625E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9474
1.9073 0.6175 0.3174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.05094125
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407378.40251783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.85298152
PAW double counting = 60418.40124329 -58790.90943298
entropy T*S EENTRO = 0.00752767
eigenvalues EBANDS = -2489.37507518
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86779668 eV
energy without entropy = -382.87532435 energy(sigma->0) = -382.87030591
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10274
total energy-change (2. order) :-0.1405212E+03 (-0.4911198E+01)
number of electron 674.0000010 magnetization 59.4220025
augmentation part 196.5419554 magnetization 46.5878518
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -3.402394 electrons x Angstroem
Tr[quadrupol] -14244.595078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.338667 eV
added-field ion interaction -16.684435 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90960E+01 rms(broyden)= 0.90957E+01
rms(prec ) = 0.12615E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8346
2.1677 0.7245 0.3143 0.1319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.62928187
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407318.86075889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.24289926
PAW double counting = 61298.22611340 -59674.96136434
entropy T*S EENTRO = -0.00372219
eigenvalues EBANDS = -2659.16793779
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -523.38895309 eV
energy without entropy = -523.38523090 energy(sigma->0) = -523.38771236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10378
total energy-change (2. order) : 0.1389881E+03 (-0.3219522E+01)
number of electron 674.0000011 magnetization 58.1341925
augmentation part 201.3950321 magnetization 40.5420926
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.621126 electrons x Angstroem
Tr[quadrupol] -14249.453910
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011287 eV
added-field ion interaction -2.513785 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33858E+01 rms(broyden)= 0.33854E+01
rms(prec ) = 0.37872E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7508
2.2271 0.7476 0.3919 0.2805 0.1069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.12731125
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407433.88207039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.83624519
PAW double counting = 62132.23911691 -60516.66556008
entropy T*S EENTRO = 0.01119970
eigenvalues EBANDS = -2416.57364428
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.40086613 eV
energy without entropy = -384.41206582 energy(sigma->0) = -384.40459936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9804
total energy-change (2. order) : 0.9380376E+01 (-0.6727369E+00)
number of electron 674.0000011 magnetization 57.3333797
augmentation part 201.2757396 magnetization 40.4780182
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.061631 electrons x Angstroem
Tr[quadrupol] -14249.511842
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000111 eV
added-field ion interaction 0.249431 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16792E+01 rms(broyden)= 0.16791E+01
rms(prec ) = 0.18616E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7072
2.0064 0.7455 0.7455 0.3197 0.3197 0.1062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.90170295
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407441.85208337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.70345911
PAW double counting = 62352.08222834 -60737.35929794
entropy T*S EENTRO = 0.00400110
eigenvalues EBANDS = -2399.00703552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.02048974 eV
energy without entropy = -375.02449084 energy(sigma->0) = -375.02182344
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10252
total energy-change (2. order) :-0.4536055E+01 (-0.4930169E+00)
number of electron 674.0000011 magnetization 56.1014461
augmentation part 200.9219688 magnetization 39.6735441
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.182896 electrons x Angstroem
Tr[quadrupol] -14248.846701
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000979 eV
added-field ion interaction -0.896873 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13618E+01 rms(broyden)= 0.13617E+01
rms(prec ) = 0.14492E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6903
1.9918 0.8016 0.8016 0.5112 0.3095 0.3095 0.1066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.75453171
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407434.87866219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.75427828
PAW double counting = 61853.88129706 -60232.18195082
entropy T*S EENTRO = -0.00407399
eigenvalues EBANDS = -2413.38850069
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.55654506 eV
energy without entropy = -379.55247108 energy(sigma->0) = -379.55518707
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10126
total energy-change (2. order) :-0.2613576E+01 (-0.1587470E+00)
number of electron 674.0000011 magnetization 53.9869063
augmentation part 200.7381160 magnetization 38.2146657
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.119452 electrons x Angstroem
Tr[quadrupol] -14249.372255
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000417 eV
added-field ion interaction -0.585759 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12781E+01 rms(broyden)= 0.12781E+01
rms(prec ) = 0.13485E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6924
2.0923 0.9997 0.7047 0.7047 0.3386 0.3386 0.1065 0.2541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.06620711
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407459.80358037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.67564624
PAW double counting = 61861.43149476 -60239.08312270
entropy T*S EENTRO = -0.00651003
eigenvalues EBANDS = -2389.95679129
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.17012071 eV
energy without entropy = -382.16361067 energy(sigma->0) = -382.16795069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10059
total energy-change (2. order) :-0.9534681E+00 (-0.5405459E-01)
number of electron 674.0000011 magnetization 51.9381933
augmentation part 200.5389227 magnetization 36.0194583
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.092252 electrons x Angstroem
Tr[quadrupol] -14250.711289
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000249 eV
added-field ion interaction 0.098111 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96346E+00 rms(broyden)= 0.96344E+00
rms(prec ) = 0.99692E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6939
2.1499 1.0694 0.7577 0.7577 0.5319 0.1065 0.3140 0.3140 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.75024553
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407507.91292780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.49151086
PAW double counting = 62050.61812937 -60429.86503429
entropy T*S EENTRO = -0.00829443
eigenvalues EBANDS = -2340.70375356
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12358876 eV
energy without entropy = -383.11529433 energy(sigma->0) = -383.12082395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10318
total energy-change (2. order) :-0.2572164E+01 (-0.4822918E-01)
number of electron 674.0000011 magnetization 48.2098279
augmentation part 200.4502130 magnetization 32.4078353
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.097972 electrons x Angstroem
Tr[quadrupol] -14251.713176
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000281 eV
added-field ion interaction 0.688817 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85549E+00 rms(broyden)= 0.85547E+00
rms(prec ) = 0.88430E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7005
2.1631 1.1059 1.1059 0.6745 0.6745 0.1065 0.3167 0.3167 0.3241 0.2172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.34091936
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407539.19646437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.56207669
PAW double counting = 62094.97127600 -60474.86746210
entropy T*S EENTRO = -0.00407611
eigenvalues EBANDS = -2310.00855786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.69575280 eV
energy without entropy = -385.69167669 energy(sigma->0) = -385.69439410
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11506
total energy-change (2. order) :-0.4965267E+01 (-0.1244787E+00)
number of electron 674.0000011 magnetization 43.6296723
augmentation part 200.3074132 magnetization 28.8258210
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.108951 electrons x Angstroem
Tr[quadrupol] -14252.859074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000347 eV
added-field ion interaction 1.091082 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78271E+00 rms(broyden)= 0.78269E+00
rms(prec ) = 0.82566E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7667
2.0954 2.0954 1.1511 0.6162 0.6162 0.6311 0.1065 0.3210 0.3210 0.2677
0.2115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.74311771
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407577.75659725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.68243497
PAW double counting = 61993.24855976 -60372.67044837
entropy T*S EENTRO = -0.00589799
eigenvalues EBANDS = -2274.40872449
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.66102009 eV
energy without entropy = -390.65512210 energy(sigma->0) = -390.65905410
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12016
total energy-change (2. order) :-0.5454402E+01 (-0.2021917E+00)
number of electron 674.0000011 magnetization 37.2658327
augmentation part 200.1526877 magnetization 23.5885410
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.173817 electrons x Angstroem
Tr[quadrupol] -14253.487726
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000884 eV
added-field ion interaction -5.519796 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65391E+00 rms(broyden)= 0.65389E+00
rms(prec ) = 0.68900E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8681
2.9457 2.6998 1.1005 0.7759 0.6653 0.6653 0.1065 0.3234 0.3234 0.3457
0.2574 0.2087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.13170298
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407608.34514209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.52632355
PAW double counting = 61760.57405721 -60138.15296141
entropy T*S EENTRO = -0.01315958
eigenvalues EBANDS = -2241.34277814
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.11542190 eV
energy without entropy = -396.10226232 energy(sigma->0) = -396.11103538
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12675
total energy-change (2. order) :-0.6517499E+01 (-0.3651919E+00)
number of electron 674.0000011 magnetization 34.9527078
augmentation part 200.0495803 magnetization 23.6980391
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.234662 electrons x Angstroem
Tr[quadrupol] -14254.116040
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001611 eV
added-field ion interaction -10.952718 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70659E+00 rms(broyden)= 0.70658E+00
rms(prec ) = 0.72984E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8751
3.7381 2.4647 0.9766 0.9766 0.6420 0.6420 0.1065 0.3580 0.3580 0.3248
0.3248 0.2569 0.2075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.69805401
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407627.85721414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.71021732
PAW double counting = 61481.36963250 -59856.58874559
entropy T*S EENTRO = -0.01889469
eigenvalues EBANDS = -2221.45250621
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.63292122 eV
energy without entropy = -402.61402654 energy(sigma->0) = -402.62662300
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11026
total energy-change (2. order) :-0.1654556E+01 (-0.5911150E-01)
number of electron 674.0000011 magnetization 32.0000456
augmentation part 200.0278872 magnetization 21.6459702
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.253031 electrons x Angstroem
Tr[quadrupol] -14254.168248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001873 eV
added-field ion interaction -13.319993 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67790E+00 rms(broyden)= 0.67789E+00
rms(prec ) = 0.70716E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8891
4.3375 2.3978 1.0326 1.0326 0.6219 0.6219 0.4781 0.4781 0.1065 0.3069
0.3069 0.2775 0.2410 0.2082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.33051720
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407627.69960175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.71547699
PAW double counting = 61459.48708892 -59834.62157943
entropy T*S EENTRO = -0.01410779
eigenvalues EBANDS = -2219.99180707
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.28747736 eV
energy without entropy = -404.27336957 energy(sigma->0) = -404.28277476
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11568
total energy-change (2. order) :-0.2448070E+01 (-0.8231500E-01)
number of electron 674.0000011 magnetization 25.5241481
augmentation part 199.9869222 magnetization 16.1189204
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.254961 electrons x Angstroem
Tr[quadrupol] -14254.269872
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001902 eV
added-field ion interaction -12.660881 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62425E+00 rms(broyden)= 0.62425E+00
rms(prec ) = 0.66050E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0426
6.5117 2.2390 1.1981 1.1981 0.7936 0.6883 0.6883 0.5745 0.1065 0.3192
0.3192 0.3409 0.2578 0.2084 0.1956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.98960063
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407621.96169375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.88055847
PAW double counting = 61454.40848157 -59829.65514033
entropy T*S EENTRO = -0.00360251
eigenvalues EBANDS = -2226.90028713
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.73554748 eV
energy without entropy = -406.73194497 energy(sigma->0) = -406.73434664
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13210
total energy-change (2. order) :-0.3614090E+01 (-0.2281894E+00)
number of electron 674.0000011 magnetization 21.4849465
augmentation part 199.9858547 magnetization 14.4117069
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.255554 electrons x Angstroem
Tr[quadrupol] -14254.282820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001911 eV
added-field ion interaction -12.690332 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54954E+00 rms(broyden)= 0.54952E+00
rms(prec ) = 0.57297E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1648
8.6987 2.1497 1.4183 1.4183 0.8728 0.6988 0.6988 0.5916 0.1065 0.3913
0.3202 0.3202 0.2906 0.2603 0.2076 0.1923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.96014043
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407601.27609017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.85844455
PAW double counting = 61465.23486539 -59841.09504159
entropy T*S EENTRO = -0.02450182
eigenvalues EBANDS = -2247.51398950
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.34963713 eV
energy without entropy = -410.32513531 energy(sigma->0) = -410.34146985
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11687
total energy-change (2. order) :-0.2001518E+01 (-0.6894970E-01)
number of electron 674.0000011 magnetization 19.5736473
augmentation part 199.9761117 magnetization 14.5870808
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.213795 electrons x Angstroem
Tr[quadrupol] -14254.212435
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001337 eV
added-field ion interaction -8.703002 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55729E+00 rms(broyden)= 0.55728E+00
rms(prec ) = 0.56423E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1571
9.3962 2.1620 1.4804 1.4804 0.8335 0.7100 0.7100 0.6086 0.1065 0.3952
0.3216 0.3216 0.2653 0.2653 0.2107 0.2162 0.1874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.94804368
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407578.45603286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.87255133
PAW double counting = 61472.33024336 -59848.67167937
entropy T*S EENTRO = -0.02991258
eigenvalues EBANDS = -2273.85090473
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.35115560 eV
energy without entropy = -412.32124302 energy(sigma->0) = -412.34118474
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10493
total energy-change (2. order) :-0.1137012E+01 (-0.1210103E-01)
number of electron 674.0000011 magnetization 18.8451889
augmentation part 199.9894156 magnetization 14.7700526
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.203662 electrons x Angstroem
Tr[quadrupol] -14253.983087
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001213 eV
added-field ion interaction -7.682869 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55220E+00 rms(broyden)= 0.55220E+00
rms(prec ) = 0.55950E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0966
9.4342 2.1644 1.4815 1.4815 0.8332 0.7107 0.7107 0.6094 0.3928 0.3211
0.3211 0.1065 0.2647 0.2647 0.2040 0.2018 0.1726 0.0632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.96830043
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407564.04053753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.68119006
PAW double counting = 61450.35098741 -59826.72725396
entropy T*S EENTRO = -0.02293407
eigenvalues EBANDS = -2289.20445532
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.48816741 eV
energy without entropy = -413.46523334 energy(sigma->0) = -413.48052272
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10435
total energy-change (2. order) :-0.4271025E+00 (-0.3096192E-02)
number of electron 674.0000011 magnetization 17.6870589
augmentation part 199.9961984 magnetization 13.9364579
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.203461 electrons x Angstroem
Tr[quadrupol] -14253.884936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001211 eV
added-field ion interaction -7.675269 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55361E+00 rms(broyden)= 0.55361E+00
rms(prec ) = 0.56220E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0904
9.6635 2.1741 1.4798 1.4798 0.8485 0.7114 0.7114 0.6087 0.3682 0.3682
0.1065 0.3921 0.3209 0.3209 0.2717 0.2717 0.2081 0.2230 0.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.97590270
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407559.48943763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.24471265
PAW double counting = 61438.75051228 -59815.09675305
entropy T*S EENTRO = -0.01970386
eigenvalues EBANDS = -2293.78703858
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.91526991 eV
energy without entropy = -413.89556605 energy(sigma->0) = -413.90870196
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10753
total energy-change (2. order) :-0.2257137E+00 (-0.2836215E-02)
number of electron 674.0000011 magnetization 15.3098305
augmentation part 199.9920002 magnetization 12.0750808
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.201010 electrons x Angstroem
Tr[quadrupol] -14253.773165
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001182 eV
added-field ion interaction -7.582831 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56042E+00 rms(broyden)= 0.56042E+00
rms(prec ) = 0.56992E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1136
10.2180 2.1826 1.4622 1.4622 0.7503 0.7503 0.8777 0.7068 0.7068 0.6113
0.4066 0.1065 0.3223 0.3223 0.2827 0.2827 0.2482 0.2078 0.1898 0.1752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.06837009
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407553.90474649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.00589291
PAW double counting = 61424.28926066 -59800.59337199
entropy T*S EENTRO = -0.01361972
eigenvalues EBANDS = -2299.49930469
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.14098365 eV
energy without entropy = -414.12736394 energy(sigma->0) = -414.13644375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11791
total energy-change (2. order) :-0.3304457E+00 (-0.7125060E-02)
number of electron 674.0000011 magnetization 10.9305068
augmentation part 199.9896186 magnetization 8.5648620
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.190084 electrons x Angstroem
Tr[quadrupol] -14253.579712
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001057 eV
added-field ion interaction -7.170643 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53427E+00 rms(broyden)= 0.53427E+00
rms(prec ) = 0.54098E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2177
11.8509 2.1765 1.5366 1.5366 1.3073 1.3073 0.8436 0.7024 0.7024 0.6386
0.4750 0.1065 0.3194 0.3194 0.3390 0.3390 0.2547 0.2510 0.2076 0.1908
0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.48068329
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407543.70958032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.62943377
PAW double counting = 61404.28810956 -59780.57879014
entropy T*S EENTRO = 0.00030129
eigenvalues EBANDS = -2310.08812235
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.47142933 eV
energy without entropy = -414.47173062 energy(sigma->0) = -414.47152976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12420
total energy-change (2. order) :-0.3323076E+00 (-0.1143245E-01)
number of electron 674.0000011 magnetization 7.8024505
augmentation part 199.9965229 magnetization 6.2075541
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.154369 electrons x Angstroem
Tr[quadrupol] -14253.099589
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000697 eV
added-field ion interaction -5.823373 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39062E+00 rms(broyden)= 0.39061E+00
rms(prec ) = 0.39727E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3318
14.3357 2.0827 1.7838 1.7838 1.3786 1.3786 0.7384 0.7384 0.7169 0.6847
0.6847 0.5056 0.1065 0.3627 0.3202 0.3202 0.3076 0.2595 0.2465 0.2077
0.1906 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.82831276
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407521.43623205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.17428740
PAW double counting = 61386.10136635 -59762.50407422
entropy T*S EENTRO = 0.01391078
eigenvalues EBANDS = -2333.48784347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.80373688 eV
energy without entropy = -414.81764766 energy(sigma->0) = -414.80837381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12041
total energy-change (2. order) :-0.4212579E+00 (-0.6117409E-02)
number of electron 674.0000011 magnetization 7.2392478
augmentation part 200.0315756 magnetization 6.0138490
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.125485 electrons x Angstroem
Tr[quadrupol] -14252.207374
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000461 eV
added-field ion interaction -3.610537 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32966E+00 rms(broyden)= 0.32966E+00
rms(prec ) = 0.34857E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3840
16.0033 1.9697 1.8157 1.8157 1.5534 1.5534 0.8569 0.8569 0.6822 0.6822
0.7114 0.5228 0.1065 0.3745 0.3210 0.3210 0.3100 0.3100 0.2574 0.2457
0.2077 0.1906 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.04138556
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407487.27943580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.50079976
PAW double counting = 61432.65128532 -59809.66996129
entropy T*S EENTRO = 0.00825623
eigenvalues EBANDS = -2368.98386010
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.22499475 eV
energy without entropy = -415.23325098 energy(sigma->0) = -415.22774683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11171
total energy-change (2. order) :-0.3108788E+00 (-0.3775577E-02)
number of electron 674.0000011 magnetization 6.6686208
augmentation part 200.0650457 magnetization 5.5317135
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.111508 electrons x Angstroem
Tr[quadrupol] -14251.668093
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000364 eV
added-field ion interaction -2.210295 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29709E+00 rms(broyden)= 0.29708E+00
rms(prec ) = 0.32005E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
18.2484 2.0469 2.0469 1.7945 1.7494 1.7494 0.9664 0.9664 0.6827 0.6827
0.6692 0.5812 0.4782 0.1065 0.3576 0.3204 0.3204 0.3181 0.2584 0.2460
0.2077 0.1900 0.1900 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.44172405
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407465.16698831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.00282787
PAW double counting = 61493.02314379 -59870.68054192
entropy T*S EENTRO = 0.00947528
eigenvalues EBANDS = -2391.67204994
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.53587359 eV
energy without entropy = -415.54534888 energy(sigma->0) = -415.53903202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11164
total energy-change (2. order) :-0.4748813E+00 (-0.3968352E-02)
number of electron 674.0000011 magnetization 5.0445136
augmentation part 200.1119756 magnetization 3.8979411
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.088314 electrons x Angstroem
Tr[quadrupol] -14250.900813
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000228 eV
added-field ion interaction -1.487053 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21823E+00 rms(broyden)= 0.21822E+00
rms(prec ) = 0.23352E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5466
20.5265 2.1646 2.1646 2.0208 2.0208 1.5187 1.0146 1.0146 0.6895 0.6895
0.6416 0.6416 0.5409 0.1065 0.3810 0.3203 0.3203 0.3341 0.3117 0.2590
0.2455 0.2077 0.1906 0.1655 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.16510173
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407436.33934324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.31114907
PAW double counting = 61548.60080111 -59926.90931576
entropy T*S EENTRO = 0.00880006
eigenvalues EBANDS = -2420.35448344
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.01075489 eV
energy without entropy = -416.01955495 energy(sigma->0) = -416.01368824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10702
total energy-change (2. order) :-0.2966641E+00 (-0.2480487E-02)
number of electron 674.0000011 magnetization 3.8000256
augmentation part 200.1573867 magnetization 2.9456784
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.059691 electrons x Angstroem
Tr[quadrupol] -14250.132941
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000104 eV
added-field ion interaction -0.470803 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13769E+00 rms(broyden)= 0.13768E+00
rms(prec ) = 0.14416E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5671
21.7934 2.2060 2.2060 2.0923 2.0923 1.4684 1.0322 1.0322 0.7018 0.7018
0.7138 0.7138 0.5702 0.4742 0.1065 0.3594 0.3204 0.3204 0.3143 0.2850
0.2585 0.2459 0.2077 0.1906 0.1656 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.18147605
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407406.39935455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.77288488
PAW double counting = 61580.08977382 -59958.92415266
entropy T*S EENTRO = 0.00642706
eigenvalues EBANDS = -2450.54100918
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.30741901 eV
energy without entropy = -416.31384608 energy(sigma->0) = -416.30956137
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10459
total energy-change (2. order) :-0.2071287E+00 (-0.1484886E-02)
number of electron 674.0000011 magnetization 2.8681599
augmentation part 200.1875107 magnetization 2.2774239
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.011117 electrons x Angstroem
Tr[quadrupol] -14249.589906
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.485702 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95954E-01 rms(broyden)= 0.95950E-01
rms(prec ) = 0.10013E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5587
22.4009 2.4231 2.4231 1.9615 1.9615 1.4404 1.0513 1.0513 0.8112 0.8112
0.6968 0.6968 0.5919 0.5171 0.1065 0.3757 0.3205 0.3205 0.3208 0.3166
0.2586 0.2517 0.2422 0.2077 0.1906 0.1656 0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.16667787
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407387.82086748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.42581694
PAW double counting = 61594.40664836 -59973.53327004
entropy T*S EENTRO = 0.00351618
eigenvalues EBANDS = -2468.66960510
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51454770 eV
energy without entropy = -416.51806387 energy(sigma->0) = -416.51571976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10534
total energy-change (2. order) :-0.1513449E+00 (-0.9538526E-03)
number of electron 674.0000011 magnetization 2.1117608
augmentation part 200.2019485 magnetization 1.7290327
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.012854 electrons x Angstroem
Tr[quadrupol] -14249.195722
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.753368 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89664E-01 rms(broyden)= 0.89662E-01
rms(prec ) = 0.94389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5316
22.6636 2.5029 2.5029 1.9016 1.9016 1.4247 1.1189 1.1189 0.8387 0.8387
0.6931 0.6931 0.6131 0.5176 0.4201 0.1065 0.3205 0.3205 0.3366 0.3180
0.2808 0.2596 0.2449 0.2077 0.1906 0.2131 0.1656 0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.40574650
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407373.49892908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.18854804
PAW double counting = 61604.60608808 -59983.92440973
entropy T*S EENTRO = 0.00114054
eigenvalues EBANDS = -2483.95061255
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66589261 eV
energy without entropy = -416.66703315 energy(sigma->0) = -416.66627279
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10625
total energy-change (2. order) :-0.7816772E-01 (-0.6566754E-03)
number of electron 674.0000011 magnetization 1.3454887
augmentation part 200.2071411 magnetization 1.1309619
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.018261 electrons x Angstroem
Tr[quadrupol] -14248.815908
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 1.179225 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80803E-01 rms(broyden)= 0.80801E-01
rms(prec ) = 0.86643E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5199
22.9533 2.6000 2.6000 1.6682 1.6682 1.4893 1.3617 1.3617 0.8487 0.8487
0.6932 0.6932 0.6604 0.5766 0.5766 0.1065 0.3828 0.3204 0.3204 0.3494
0.3157 0.2720 0.2584 0.2459 0.2077 0.1906 0.1656 0.1728 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.83159804
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407361.94999275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.05748858
PAW double counting = 61608.01586368 -59987.39983187
entropy T*S EENTRO = -0.00054226
eigenvalues EBANDS = -2495.80517932
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.74406033 eV
energy without entropy = -416.74351807 energy(sigma->0) = -416.74387958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11150
total energy-change (2. order) :-0.8540057E-01 (-0.9097085E-03)
number of electron 674.0000011 magnetization 0.5625080
augmentation part 200.1995448 magnetization 0.5151020
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.009910 electrons x Angstroem
Tr[quadrupol] -14248.393305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.639948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62581E-01 rms(broyden)= 0.62580E-01
rms(prec ) = 0.67702E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5282
23.4944 2.8190 2.8190 2.0349 1.5258 1.5258 1.2475 1.2475 0.8928 0.8928
0.8828 0.6953 0.6953 0.5916 0.5916 0.4819 0.1065 0.3594 0.3203 0.3203
0.3225 0.3129 0.2624 0.2578 0.2457 0.2077 0.1906 0.1713 0.1657 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.29232804
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407350.66241214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97248579
PAW double counting = 61591.60779825 -59970.77319736
entropy T*S EENTRO = -0.00045823
eigenvalues EBANDS = -2506.77254082
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82946090 eV
energy without entropy = -416.82900267 energy(sigma->0) = -416.82930816
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11396
total energy-change (2. order) :-0.9570717E-01 (-0.1021998E-02)
number of electron 674.0000011 magnetization -0.1552104
augmentation part 200.1921377 magnetization -0.0395137
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.006704 electrons x Angstroem
Tr[quadrupol] -14248.013338
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.412940 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51270E-01 rms(broyden)= 0.51268E-01
rms(prec ) = 0.52767E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5452
24.0935 2.9795 2.9795 2.0987 1.6436 1.6436 1.5787 1.1125 1.1125 0.8651
0.8651 0.6955 0.6955 0.5971 0.5971 0.5961 0.1065 0.3808 0.3204 0.3204
0.3490 0.3130 0.2981 0.2582 0.2536 0.2462 0.2077 0.1906 0.1715 0.1654
0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.06532212
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407339.51036628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.87963195
PAW double counting = 61574.80089898 -59953.73461800
entropy T*S EENTRO = -0.00014702
eigenvalues EBANDS = -2517.93242538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92516807 eV
energy without entropy = -416.92502104 energy(sigma->0) = -416.92511906
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11622
total energy-change (2. order) :-0.1076065E+00 (-0.1129251E-02)
number of electron 674.0000011 magnetization -0.4339604
augmentation part 200.1906377 magnetization -0.1864390
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.002323 electrons x Angstroem
Tr[quadrupol] -14247.595650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.136148 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69417E-01 rms(broyden)= 0.69415E-01
rms(prec ) = 0.74999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5270
24.2930 3.2628 2.5988 2.1634 1.8806 1.6553 1.6553 1.1672 1.1672 0.8783
0.8783 0.6946 0.6946 0.6150 0.6150 0.5907 0.4095 0.1065 0.3204 0.3204
0.3512 0.3213 0.3213 0.2678 0.2588 0.2461 0.2077 0.2295 0.1906 0.1714
0.1653 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.78853076
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407326.86842604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75148347
PAW double counting = 61572.60685557 -59951.47159736
entropy T*S EENTRO = 0.00000971
eigenvalues EBANDS = -2530.34616620
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03277452 eV
energy without entropy = -417.03278423 energy(sigma->0) = -417.03277776
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11150
total energy-change (2. order) :-0.4557298E-01 (-0.5348409E-03)
number of electron 674.0000011 magnetization -0.4180168
augmentation part 200.1902488 magnetization -0.1336732
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.005533 electrons x Angstroem
Tr[quadrupol] -14247.354149
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.307753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59093E-01 rms(broyden)= 0.59092E-01
rms(prec ) = 0.62627E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5323
24.3390 4.4248 2.3552 2.3552 1.8415 1.6032 1.6032 1.2376 1.2376 0.9091
0.9091 0.6947 0.6947 0.6598 0.6598 0.5551 0.5551 0.1065 0.3770 0.3204
0.3204 0.3557 0.3136 0.2992 0.2592 0.2536 0.2460 0.2077 0.1906 0.1783
0.1712 0.1653 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.34462976
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407319.75655560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68908719
PAW double counting = 61575.73330787 -59954.60284735
entropy T*S EENTRO = 0.00056569
eigenvalues EBANDS = -2536.99307064
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07834751 eV
energy without entropy = -417.07891319 energy(sigma->0) = -417.07853607
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11476
total energy-change (2. order) :-0.5354747E-01 (-0.5727512E-03)
number of electron 674.0000011 magnetization -0.1427790
augmentation part 200.1904635 magnetization 0.1110026
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.019081 electrons x Angstroem
Tr[quadrupol] -14247.167591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -1.004464 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46610E-01 rms(broyden)= 0.46609E-01
rms(prec ) = 0.48251E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5256
24.2623 4.9872 2.5503 2.5503 1.5879 1.5879 1.6535 1.3033 1.3033 0.9390
0.9390 0.6965 0.6965 0.7009 0.7009 0.5758 0.5758 0.1065 0.4015 0.3204
0.3204 0.3495 0.3433 0.3146 0.2825 0.2588 0.2456 0.2503 0.2077 0.1906
0.1716 0.1657 0.1667 0.1633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.64790816
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407314.73434099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63419327
PAW double counting = 61577.40482262 -59956.25554603
entropy T*S EENTRO = 0.00034117
eigenvalues EBANDS = -2541.33580875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13189497 eV
energy without entropy = -417.13223615 energy(sigma->0) = -417.13200870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11905
total energy-change (2. order) :-0.3182170E-01 (-0.7336505E-03)
number of electron 674.0000011 magnetization -0.0928379
augmentation part 200.1874238 magnetization 0.0600978
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.038063 electrons x Angstroem
Tr[quadrupol] -14247.019978
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction -1.890148 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24939E-01 rms(broyden)= 0.24939E-01
rms(prec ) = 0.25381E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5299
24.3402 5.4803 2.6042 2.6042 1.5645 1.5645 1.5411 1.5411 1.4926 0.9716
0.9716 0.6975 0.6975 0.7429 0.7429 0.5949 0.5834 0.5834 0.1065 0.4008
0.3644 0.3204 0.3204 0.3143 0.3143 0.2699 0.2589 0.2461 0.2470 0.2077
0.1906 0.1715 0.1659 0.1659 0.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.76219291
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407311.49295148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.62544196
PAW double counting = 61573.71053133 -59952.46706874
entropy T*S EENTRO = 0.00014816
eigenvalues EBANDS = -2543.80854638
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.16371667 eV
energy without entropy = -417.16386483 energy(sigma->0) = -417.16376606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11318
total energy-change (2. order) :-0.6478004E-01 (-0.3515047E-03)
number of electron 674.0000011 magnetization -0.1452885
augmentation part 200.1869899 magnetization -0.0361277
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.051658 electrons x Angstroem
Tr[quadrupol] -14246.914250
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000078 eV
added-field ion interaction -2.411097 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18408E-01 rms(broyden)= 0.18408E-01
rms(prec ) = 0.18946E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5671
24.5022 6.8879 2.6235 2.6235 1.9029 1.9029 1.5511 1.5511 1.2828 1.0029
1.0029 0.6966 0.6966 0.7730 0.7730 0.6725 0.6725 0.5793 0.5250 0.1065
0.3204 0.3204 0.3806 0.3570 0.3130 0.3130 0.2686 0.2587 0.2473 0.2449
0.2077 0.1906 0.1715 0.1658 0.1660 0.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.24120808
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407308.79125463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56564878
PAW double counting = 61573.67563819 -59952.42382471
entropy T*S EENTRO = 0.00001522
eigenvalues EBANDS = -2546.00246321
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22849671 eV
energy without entropy = -417.22851193 energy(sigma->0) = -417.22850178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11779
total energy-change (2. order) :-0.9100420E-01 (-0.4134032E-03)
number of electron 674.0000011 magnetization -0.1604406
augmentation part 200.1873302 magnetization -0.0706462
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.064566 electrons x Angstroem
Tr[quadrupol] -14246.792495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000122 eV
added-field ion interaction -2.820929 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16171E-01 rms(broyden)= 0.16170E-01
rms(prec ) = 0.17151E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6114
24.6529 8.8069 2.7961 2.7961 1.9247 1.9247 1.5807 1.5807 1.2541 1.0893
1.0893 0.6967 0.6967 0.7821 0.7821 0.7367 0.7367 0.5758 0.5758 0.1065
0.3914 0.3204 0.3204 0.3614 0.3411 0.3108 0.3108 0.2673 0.2586 0.2472
0.2449 0.2077 0.1906 0.1715 0.1658 0.1660 0.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.83133190
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407305.42191144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47137801
PAW double counting = 61575.96027180 -59954.73688978
entropy T*S EENTRO = 0.00005679
eigenvalues EBANDS = -2548.93027376
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31950091 eV
energy without entropy = -417.31955770 energy(sigma->0) = -417.31951984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11631
total energy-change (2. order) :-0.1111556E+00 (-0.2706149E-03)
number of electron 674.0000011 magnetization -0.1029112
augmentation part 200.1897941 magnetization -0.0347796
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.074650 electrons x Angstroem
Tr[quadrupol] -14246.707976
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000163 eV
added-field ion interaction -3.038804 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12708E-01 rms(broyden)= 0.12707E-01
rms(prec ) = 0.13508E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6307
24.5710 10.3252 2.9071 2.9071 2.0613 1.6000 1.6000 1.6191 1.3792 1.1618
1.1618 0.9003 0.6968 0.6968 0.7875 0.7875 0.6171 0.6084 0.6084 0.4830
0.1065 0.3859 0.3602 0.3204 0.3204 0.3145 0.3145 0.2834 0.2077 0.2655
0.2584 0.2445 0.2470 0.1906 0.1715 0.1658 0.1660 0.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.61341591
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407302.86591001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35631609
PAW double counting = 61579.00280625 -59957.81554804
entropy T*S EENTRO = -0.00001830
eigenvalues EBANDS = -2551.22825399
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43065653 eV
energy without entropy = -417.43063822 energy(sigma->0) = -417.43065043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10946
total energy-change (2. order) :-0.3727291E-01 (-0.7169331E-04)
number of electron 674.0000011 magnetization -0.0396956
augmentation part 200.1903611 magnetization 0.0025496
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.081153 electrons x Angstroem
Tr[quadrupol] -14246.696366
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000193 eV
added-field ion interaction -3.061400 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72470E-02 rms(broyden)= 0.72464E-02
rms(prec ) = 0.76033E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6382
24.4241 11.3520 2.9989 2.9989 2.3602 1.6021 1.6021 1.5024 1.5024 1.1226
1.1226 0.9970 0.8119 0.8119 0.6968 0.6968 0.6664 0.6664 0.5625 0.5625
0.1065 0.3937 0.3204 0.3204 0.3731 0.3534 0.3124 0.3124 0.2077 0.2682
0.2586 0.2546 0.2454 0.2460 0.1906 0.1715 0.1658 0.1660 0.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.59079099
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407302.41754756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32092788
PAW double counting = 61580.36212417 -59959.18861599
entropy T*S EENTRO = 0.00000413
eigenvalues EBANDS = -2551.64214864
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46792944 eV
energy without entropy = -417.46793357 energy(sigma->0) = -417.46793082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10598
total energy-change (2. order) :-0.5054992E-02 (-0.2343670E-04)
number of electron 674.0000011 magnetization -0.0150773
augmentation part 200.1914899 magnetization 0.0054786
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.086608 electrons x Angstroem
Tr[quadrupol] -14246.715605
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000219 eV
added-field ion interaction -3.008773 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42308E-02 rms(broyden)= 0.42303E-02
rms(prec ) = 0.46062E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6223
24.3654 11.6413 3.0129 3.0129 2.4334 1.5987 1.5987 1.5905 1.5905 1.0743
1.0743 1.0413 0.8326 0.8326 0.6968 0.6968 0.6766 0.6766 0.5687 0.5398
0.5398 0.1065 0.3853 0.3204 0.3204 0.3671 0.3439 0.3114 0.3114 0.2077
0.2689 0.2588 0.2486 0.2456 0.2436 0.1906 0.1715 0.1658 0.1660 0.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.64339085
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407302.84335777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31728918
PAW double counting = 61581.87310623 -59960.71998619
entropy T*S EENTRO = -0.00003717
eigenvalues EBANDS = -2551.24992515
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47298443 eV
energy without entropy = -417.47294726 energy(sigma->0) = -417.47297204
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8493
total energy-change (2. order) :-0.8372154E-03 (-0.6147217E-05)
number of electron 674.0000011 magnetization 0.0058576
augmentation part 200.1915608 magnetization 0.0183367
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.089550 electrons x Angstroem
Tr[quadrupol] -14246.739104
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000235 eV
added-field ion interaction -2.843773 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29345E-02 rms(broyden)= 0.29342E-02
rms(prec ) = 0.35433E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6162
24.3102 11.8799 3.0057 3.0057 2.4906 1.7599 1.7599 1.5939 1.5939 1.1550
1.0874 1.0874 0.8235 0.8235 0.6970 0.6970 0.7613 0.7613 0.6799 0.5792
0.5792 0.1065 0.3894 0.3894 0.3204 0.3204 0.3555 0.3135 0.3135 0.2958
0.2077 0.2674 0.2587 0.2480 0.2451 0.2434 0.1906 0.1715 0.1658 0.1660
0.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.80837574
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407303.31281481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31843219
PAW double counting = 61582.23445712 -59961.08772782
entropy T*S EENTRO = -0.00006782
eigenvalues EBANDS = -2550.94101181
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47382165 eV
energy without entropy = -417.47375382 energy(sigma->0) = -417.47379904
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7694
total energy-change (2. order) :-0.6366849E-03 (-0.2883299E-05)
number of electron 674.0000011 magnetization 0.0087094
augmentation part 200.1909209 magnetization 0.0139750
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.092642 electrons x Angstroem
Tr[quadrupol] -14246.769616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000251 eV
added-field ion interaction -2.665562 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20071E-02 rms(broyden)= 0.20068E-02
rms(prec ) = 0.23422E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6009
24.3071 11.9479 3.0368 3.0368 2.4805 1.8406 1.8406 1.5924 1.5924 1.1777
1.1166 1.1166 0.8648 0.8648 0.6971 0.6971 0.7627 0.7627 0.7320 0.5838
0.5838 0.4920 0.1065 0.3958 0.3204 0.3204 0.3717 0.3581 0.3133 0.3133
0.2883 0.2077 0.1906 0.2676 0.2587 0.2476 0.2451 0.2416 0.1715 0.1658
0.1660 0.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.98657049
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407304.12027540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32195019
PAW double counting = 61581.68489215 -59960.53547017
entropy T*S EENTRO = -0.00007991
eigenvalues EBANDS = -2550.31858126
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47445833 eV
energy without entropy = -417.47437842 energy(sigma->0) = -417.47443169
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6871
total energy-change (2. order) :-0.5260761E-03 (-0.1213297E-05)
number of electron 674.0000011 magnetization 0.0048417
augmentation part 200.1908228 magnetization 0.0081334
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.094367 electrons x Angstroem
Tr[quadrupol] -14246.790757
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000261 eV
added-field ion interaction -2.433631 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18045E-02 rms(broyden)= 0.18043E-02
rms(prec ) = 0.22313E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5850
24.3120 11.9821 3.0357 3.0357 2.2817 1.9770 1.9770 1.5924 1.5924 1.1543
1.1543 1.1816 0.9783 0.9783 0.6970 0.6970 0.7748 0.7748 0.7277 0.6319
0.5839 0.5839 0.1065 0.4028 0.3204 0.3204 0.3781 0.3624 0.3344 0.3114
0.3114 0.2077 0.1906 0.2780 0.2664 0.2586 0.2474 0.2450 0.2418 0.1715
0.1658 0.1660 0.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.21849168
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407304.50351720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32268195
PAW double counting = 61581.33617210 -59960.18747443
entropy T*S EENTRO = -0.00009570
eigenvalues EBANDS = -2550.16777837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47498441 eV
energy without entropy = -417.47488870 energy(sigma->0) = -417.47495251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6778
total energy-change (2. order) :-0.6504628E-03 (-0.8373009E-06)
number of electron 674.0000011 magnetization -0.0005801
augmentation part 200.1908213 magnetization 0.0023640
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.096201 electrons x Angstroem
Tr[quadrupol] -14246.826718
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000271 eV
added-field ion interaction -1.906874 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16723E-02 rms(broyden)= 0.16722E-02
rms(prec ) = 0.21399E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5765
24.3204 11.9999 2.9887 2.9887 2.4711 2.4711 1.5930 1.5930 1.5736 1.5736
1.1687 1.1004 1.1004 0.8154 0.8154 0.8398 0.6970 0.6970 0.7313 0.7313
0.5687 0.5687 0.5458 0.1065 0.3923 0.3862 0.3204 0.3204 0.3553 0.3147
0.3147 0.3059 0.2077 0.1906 0.2724 0.2657 0.2587 0.2473 0.2452 0.2413
0.1715 0.1658 0.1660 0.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.74523796
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407304.91818100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32318397
PAW double counting = 61580.77041575 -59959.62156520
entropy T*S EENTRO = -0.00008785
eigenvalues EBANDS = -2550.28117407
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47563487 eV
energy without entropy = -417.47554702 energy(sigma->0) = -417.47560559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6503
total energy-change (2. order) :-0.5192396E-03 (-0.5978089E-06)
number of electron 674.0000011 magnetization 0.0042745
augmentation part 200.1906731 magnetization 0.0079308
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.099882 electrons x Angstroem
Tr[quadrupol] -14246.631563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000292 eV
added-field ion interaction -5.853999 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29010E-02 rms(broyden)= 0.29009E-02
rms(prec ) = 0.41938E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6024
24.1680 12.0100 3.3352 2.4531 2.0979 2.0979 1.6433 1.6433 1.2840 1.2840
1.2926 0.8327 0.8327 0.7088 0.7088 0.0830 0.5742 0.5742 0.5320 0.5320
0.4374 0.3993 0.1719 0.1661 0.1658 0.1629 0.1900 0.3543 0.3460 0.3460
0.2077 0.3128 0.3128 0.3027 0.2736 0.2667 0.2584 0.2412 0.2477 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.79809272
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407305.24603510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32379699
PAW double counting = 61580.30318569 -59959.15282819
entropy T*S EENTRO = -0.00009455
eigenvalues EBANDS = -2546.00880725
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47615411 eV
energy without entropy = -417.47605956 energy(sigma->0) = -417.47612259
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5594
total energy-change (2. order) :-0.1173613E-03 (-0.3526275E-06)
number of electron 674.0000011 magnetization 0.0064686
augmentation part 200.1907574 magnetization 0.0084278
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.102185 electrons x Angstroem
Tr[quadrupol] -14246.539472
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000305 eV
added-field ion interaction -7.818233 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32435E-02 rms(broyden)= 0.32434E-02
rms(prec ) = 0.47106E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5811
24.1639 12.0303 3.3815 2.4828 2.1256 2.1256 1.6503 1.6503 1.3452 1.2828
1.2828 0.8119 0.8119 0.7615 0.7615 0.5907 0.5907 0.5753 0.5753 0.4457
0.4208 0.1257 0.3748 0.3472 0.3472 0.1722 0.1629 0.1661 0.1659 0.1895
0.3140 0.3140 0.3026 0.2075 0.2681 0.2681 0.2584 0.2481 0.2481 0.2390
0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.83384474
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407305.34034523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32373784
PAW double counting = 61580.44779602 -59959.29965578
entropy T*S EENTRO = -0.00009109
eigenvalues EBANDS = -2543.94809356
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47627147 eV
energy without entropy = -417.47618038 energy(sigma->0) = -417.47624111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3885
total energy-change (2. order) :-0.5116712E-04 (-0.8960168E-07)
number of electron 674.0000011 magnetization 0.0112125
augmentation part 200.1907523 magnetization 0.0124407
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.103254 electrons x Angstroem
Tr[quadrupol] -14246.493635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000312 eV
added-field ion interaction -8.824279 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29780E-02 rms(broyden)= 0.29779E-02
rms(prec ) = 0.43297E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5797
24.1618 12.0511 3.5963 2.6645 2.2066 2.2066 1.6338 1.6338 1.5052 1.2686
1.2686 0.9624 0.9624 0.7502 0.7502 0.6531 0.6432 0.5453 0.5453 0.5310
0.4348 0.1411 0.3933 0.3778 0.1722 0.1628 0.1660 0.1660 0.1895 0.3498
0.2075 0.2726 0.2726 0.3268 0.3191 0.3071 0.2871 0.2671 0.2584 0.2487
0.2447 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.82779246
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407305.38966262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32385431
PAW double counting = 61580.49147249 -59959.34369407
entropy T*S EENTRO = -0.00009242
eigenvalues EBANDS = -2542.89252836
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47632264 eV
energy without entropy = -417.47623021 energy(sigma->0) = -417.47629183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6484
total energy-change (2. order) :-0.2815049E-03 (-0.9094968E-06)
number of electron 674.0000011 magnetization 0.0036962
augmentation part 200.1908560 magnetization 0.0033544
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.102358 electrons x Angstroem
Tr[quadrupol] -14246.490276
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000307 eV
added-field ion interaction -9.053069 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28722E-02 rms(broyden)= 0.28716E-02
rms(prec ) = 0.41047E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5587
24.1452 12.0312 3.7383 2.8064 2.1776 2.1776 1.6277 1.6277 1.7322 1.2362
1.2362 0.9431 0.9431 0.7314 0.7314 0.6846 0.5670 0.5670 0.6107 0.5784
0.0341 0.4240 0.4240 0.3460 0.3460 0.3615 0.3541 0.1907 0.1716 0.1629
0.1660 0.1658 0.2076 0.3327 0.3169 0.3113 0.2915 0.2583 0.2690 0.2645
0.2412 0.2477 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.59900801
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407305.64477317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32452917
PAW double counting = 61580.44195528 -59959.29417085
entropy T*S EENTRO = -0.00007960
eigenvalues EBANDS = -2542.40960856
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47660414 eV
energy without entropy = -417.47652455 energy(sigma->0) = -417.47657761
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6324
total energy-change (2. order) :-0.4277373E-03 (-0.3328093E-06)
number of electron 674.0000011 magnetization 0.0001666
augmentation part 200.1906601 magnetization 0.0015744
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.103462 electrons x Angstroem
Tr[quadrupol] -14246.493555
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000313 eV
added-field ion interaction -9.150683 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21184E-02 rms(broyden)= 0.21183E-02
rms(prec ) = 0.31339E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5583
24.1709 11.9925 4.2153 3.0093 2.1546 2.0432 2.0432 1.6305 1.6305 1.2385
1.2385 0.9516 0.9516 0.6841 0.6841 0.7007 0.7007 0.7266 0.5965 0.5694
0.5694 0.0637 0.4288 0.3887 0.3028 0.3028 0.3568 0.3568 0.1715 0.1629
0.1659 0.1659 0.1904 0.2076 0.3385 0.3261 0.3095 0.2961 0.2704 0.2658
0.2583 0.2478 0.2449 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.50138698
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407305.95447852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32524443
PAW double counting = 61580.01420584 -59958.86477722
entropy T*S EENTRO = -0.00008383
eigenvalues EBANDS = -2542.00506513
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47703188 eV
energy without entropy = -417.47694805 energy(sigma->0) = -417.47700394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4919
total energy-change (2. order) :-0.3893016E-03 (-0.2263162E-06)
number of electron 674.0000011 magnetization 0.0025563
augmentation part 200.1905238 magnetization 0.0045600
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.103692 electrons x Angstroem
Tr[quadrupol] -14246.525037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000315 eV
added-field ion interaction -8.552302 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22264E-02 rms(broyden)= 0.22263E-02
rms(prec ) = 0.32854E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5178
20.1312 11.7194 4.3677 2.5459 2.3051 1.7335 1.7335 1.7552 1.2885 1.2885
0.9312 0.9312 0.8906 0.0177 0.7120 0.6633 0.6164 0.5664 0.5664 0.4522
0.4137 0.1908 0.1629 0.1715 0.1660 0.1658 0.3988 0.3913 0.3689 0.3433
0.3073 0.3073 0.3129 0.2901 0.2410 0.2410 0.2500 0.2467 0.2610 0.2682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.09976659
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407306.18691281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32571862
PAW double counting = 61579.88947305 -59958.74010583
entropy T*S EENTRO = -0.00008546
eigenvalues EBANDS = -2542.37181093
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47742118 eV
energy without entropy = -417.47733572 energy(sigma->0) = -417.47739269
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5137
total energy-change (2. order) :-0.2246834E-03 (-0.1990171E-06)
number of electron 674.0000011 magnetization 0.0006626
augmentation part 200.1904375 magnetization 0.0016212
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.104206 electrons x Angstroem
Tr[quadrupol] -14246.552561
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000318 eV
added-field ion interaction -7.972895 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92504E-03 rms(broyden)= 0.92470E-03
rms(prec ) = 0.13081E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5121
20.1137 11.7717 4.6436 2.7421 2.3968 1.7232 1.7232 1.6526 1.3971 1.3971
0.9379 0.9379 0.8895 0.8005 0.0173 0.6451 0.6130 0.6130 0.5606 0.5606
0.4069 0.4069 0.3972 0.1629 0.1716 0.1660 0.1659 0.1908 0.3781 0.3644
0.3105 0.3105 0.3212 0.3115 0.2875 0.2679 0.2609 0.2410 0.2410 0.2499
0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.67917033
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407306.31602691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32596118
PAW double counting = 61580.01998995 -59958.87224860
entropy T*S EENTRO = -0.00008613
eigenvalues EBANDS = -2542.82094127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47764587 eV
energy without entropy = -417.47755973 energy(sigma->0) = -417.47761715
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3953
total energy-change (2. order) :-0.3035039E-03 (-0.1021379E-06)
number of electron 674.0000011 magnetization -0.0009109
augmentation part 200.1904086 magnetization 0.0002478
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.104111 electrons x Angstroem
Tr[quadrupol] -14246.582261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000317 eV
added-field ion interaction -7.344323 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11585E-02 rms(broyden)= 0.11583E-02
rms(prec ) = 0.16620E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5065
20.0593 11.7868 4.9019 2.9870 2.4206 1.7501 1.7501 1.7742 1.3978 1.3978
0.9345 0.9345 0.8758 0.8758 0.0174 0.6906 0.6223 0.6223 0.6315 0.5646
0.4452 0.4377 0.1629 0.1659 0.1660 0.1714 0.1908 0.3950 0.3843 0.3689
0.3598 0.3085 0.3085 0.3147 0.3070 0.2840 0.2678 0.2601 0.2413 0.2413
0.2498 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.30774337
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407306.39586299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32594929
PAW double counting = 61580.00228558 -59958.85486264
entropy T*S EENTRO = -0.00008574
eigenvalues EBANDS = -2543.36965181
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47794937 eV
energy without entropy = -417.47786363 energy(sigma->0) = -417.47792079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3769
total energy-change (2. order) :-0.2384786E-03 (-0.6622405E-07)
number of electron 674.0000011 magnetization -0.0004144
augmentation part 200.1904132 magnetization 0.0009702
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.104007 electrons x Angstroem
Tr[quadrupol] -14246.610247
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000316 eV
added-field ion interaction -6.716363 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82642E-03 rms(broyden)= 0.82612E-03
rms(prec ) = 0.11650E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5155
20.0967 11.7804 5.5229 3.0992 2.4177 1.7318 1.7318 2.0641 1.4659 1.4659
1.1385 0.9238 0.9238 0.9036 0.0192 0.7424 0.6301 0.6196 0.6196 0.5911
0.5664 0.1629 0.1659 0.1659 0.1714 0.1911 0.4100 0.3930 0.3930 0.3684
0.3684 0.3159 0.3159 0.3217 0.3131 0.2309 0.2867 0.2408 0.2462 0.2496
0.2701 0.2692 0.2619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.93570358
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407306.42543723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32577625
PAW double counting = 61580.01136939 -59958.86429124
entropy T*S EENTRO = -0.00008763
eigenvalues EBANDS = -2543.96775654
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47818785 eV
energy without entropy = -417.47810022 energy(sigma->0) = -417.47815864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4590
total energy-change (2. order) :-0.2147199E-03 (-0.1247750E-06)
number of electron 674.0000011 magnetization -0.0002289
augmentation part 200.1903881 magnetization 0.0006545
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.104105 electrons x Angstroem
Tr[quadrupol] -14246.637833
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000317 eV
added-field ion interaction -6.101515 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24821E-03 rms(broyden)= 0.24714E-03
rms(prec ) = 0.27493E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5188
20.1163 11.7794 6.0467 3.2870 2.3795 2.3180 1.7268 1.7268 1.4995 1.4995
1.1840 0.9325 0.9325 0.9433 0.7851 0.0203 0.6397 0.6397 0.6259 0.5967
0.5901 0.4888 0.3951 0.3951 0.3988 0.1628 0.1659 0.1659 0.1714 0.1906
0.3692 0.3589 0.3130 0.3130 0.2216 0.3142 0.3142 0.2879 0.2412 0.2460
0.2486 0.2694 0.2650 0.2622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.55055153
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407306.48487175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32577417
PAW double counting = 61580.02814202 -59958.88152800
entropy T*S EENTRO = -0.00008783
eigenvalues EBANDS = -2544.52291829
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47840257 eV
energy without entropy = -417.47831474 energy(sigma->0) = -417.47837329
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3819
total energy-change (2. order) :-0.1404214E-03 (-0.6643590E-07)
number of electron 674.0000011 magnetization -0.0011838
augmentation part 200.1903815 magnetization -0.0005396
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.104038 electrons x Angstroem
Tr[quadrupol] -14246.650819
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000317 eV
added-field ion interaction -5.787164 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22765E-03 rms(broyden)= 0.22656E-03
rms(prec ) = 0.31162E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2509
12.0529 6.0797 6.0797 3.1253 2.3127 2.3127 1.7832 1.3849 1.1085 1.1085
1.0572 1.0572 0.9240 0.9240 0.7430 0.0184 0.6756 0.5775 0.5775 0.4975
0.4218 0.4068 0.3903 0.3756 0.1712 0.1627 0.1656 0.1660 0.3550 0.3305
0.3098 0.3098 0.3024 0.2827 0.2305 0.2398 0.2422 0.2472 0.2675 0.2605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.86490240
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407306.49962420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32567281
PAW double counting = 61580.04211296 -59958.89561337
entropy T*S EENTRO = -0.00009142
eigenvalues EBANDS = -2544.82243776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47854299 eV
energy without entropy = -417.47845157 energy(sigma->0) = -417.47851252
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3412
total energy-change (2. order) :-0.1040117E-03 (-0.5456129E-07)
number of electron 674.0000011 magnetization -0.0013032
augmentation part 200.1903848 magnetization -0.0005710
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.103786 electrons x Angstroem
Tr[quadrupol] -14246.664494
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000315 eV
added-field ion interaction -5.463491 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15085E-03 rms(broyden)= 0.14925E-03
rms(prec ) = 0.16187E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2686
12.0893 6.5197 6.5197 3.2790 2.3715 2.3715 1.7561 1.6109 1.1379 1.1379
1.2240 0.9515 0.9515 0.8789 0.7414 0.6873 0.6063 0.6063 0.0189 0.5254
0.4578 0.4185 0.3997 0.1713 0.1627 0.1656 0.1660 0.3753 0.3694 0.2107
0.3522 0.3187 0.3097 0.3097 0.3002 0.2843 0.2394 0.2422 0.2472 0.2676
0.2604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.18857696
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407306.49489561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32552321
PAW double counting = 61580.01736453 -59958.87063656
entropy T*S EENTRO = -0.00008919
eigenvalues EBANDS = -2545.15102593
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47864700 eV
energy without entropy = -417.47855781 energy(sigma->0) = -417.47861727
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3155
total energy-change (2. order) :-0.6787838E-04 (-0.3606202E-07)
number of electron 674.0000011 magnetization -0.0013401
augmentation part 200.1903817 magnetization -0.0007290
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.103602 electrons x Angstroem
Tr[quadrupol] -14246.693951
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000314 eV
added-field ion interaction -4.835570 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11619E-03 rms(broyden)= 0.11411E-03
rms(prec ) = 0.12261E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2703
12.1030 6.6733 6.6733 3.3997 2.4301 2.4301 1.7650 1.7650 1.3473 1.1519
1.1519 0.9608 0.9608 0.8672 0.7476 0.7476 0.6190 0.6190 0.0210 0.5261
0.4578 0.4211 0.4064 0.3760 0.3719 0.3719 0.1627 0.1711 0.1657 0.1661
0.2038 0.3483 0.3221 0.3091 0.3091 0.2382 0.2414 0.2471 0.2885 0.2846
0.2677 0.2611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.81649870
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407306.48909622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32543678
PAW double counting = 61580.00416571 -59958.85720843
entropy T*S EENTRO = -0.00009090
eigenvalues EBANDS = -2545.78495609
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47871488 eV
energy without entropy = -417.47862398 energy(sigma->0) = -417.47868458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3286
total energy-change (2. order) :-0.3405671E-04 (-0.4759290E-07)
number of electron 674.0000011 magnetization -0.0006431
augmentation part 200.1903809 magnetization -0.0000901
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.103447 electrons x Angstroem
Tr[quadrupol] -14246.708335
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000313 eV
added-field ion interaction -4.519666 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10770E-03 rms(broyden)= 0.10545E-03
rms(prec ) = 0.13007E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2844
12.1444 8.0547 6.1423 3.4398 2.4523 2.4523 1.9697 1.8043 1.1430 1.1430
1.1949 1.1087 1.1087 0.8585 0.8585 0.7481 0.6550 0.5990 0.5990 0.0236
0.4607 0.4607 0.4207 0.3877 0.3877 0.3755 0.1830 0.1626 0.1714 0.1655
0.1660 0.3491 0.3213 0.3098 0.3098 0.2378 0.2416 0.2471 0.2914 0.2834
0.2606 0.2674 0.2704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.13240437
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407306.47128038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32535753
PAW double counting = 61580.00366778 -59958.85649868
entropy T*S EENTRO = -0.00009019
eigenvalues EBANDS = -2546.11884495
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47874894 eV
energy without entropy = -417.47865875 energy(sigma->0) = -417.47871887
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2915
total energy-change (2. order) :-0.1787173E-04 (-0.2567123E-07)
number of electron 674.0000011 magnetization -0.0005840
augmentation part 200.1903759 magnetization -0.0002821
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.103386 electrons x Angstroem
Tr[quadrupol] -14246.738876
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000313 eV
added-field ion interaction -3.900084 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12763E-03 rms(broyden)= 0.12574E-03
rms(prec ) = 0.18352E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2841
12.1754 8.4078 6.1307 3.4763 2.5605 2.4208 2.1731 1.7788 1.1431 1.1431
1.2434 1.2434 0.9167 0.9167 0.9162 0.7498 0.6413 0.6413 0.0237 0.5571
0.5571 0.4939 0.4478 0.3956 0.3880 0.3766 0.3766 0.1626 0.1659 0.1659
0.1701 0.1725 0.3469 0.3179 0.3073 0.3073 0.2364 0.2918 0.2836 0.2416
0.2471 0.2676 0.2596 0.2627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.75198622
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407306.46679791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32534560
PAW double counting = 61580.00569561 -59958.85842121
entropy T*S EENTRO = -0.00009041
eigenvalues EBANDS = -2546.74302029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47876681 eV
energy without entropy = -417.47867640 energy(sigma->0) = -417.47873667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2772
total energy-change (2. order) :-0.9729185E-05 (-0.1973423E-07)
number of electron 674.0000011 magnetization -0.0005840
augmentation part 200.1903759 magnetization -0.0002821
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.103366 electrons x Angstroem
Tr[quadrupol] -14246.769532
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000313 eV
added-field ion interaction -3.282518 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.36955296
Ewald energy TEWEN = 357407.55590226
-Hartree energ DENC = -407306.45414509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32529239
PAW double counting = 61580.00932025 -59958.86201262
entropy T*S EENTRO = -0.00008991
eigenvalues EBANDS = -2547.37323008
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47877654 eV
energy without entropy = -417.47868662 energy(sigma->0) = -417.47874657
--------------------------------------------------------------------------------------------------------
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 -73.8549 2 -73.8556 3 -73.8517 4 -73.8523 5 -73.8413
6 -73.8291 7 -73.8375 8 -73.8466 9 -73.8555 10 -73.8477
11 -73.8605 12 -73.8310 13 -73.8538 14 -73.8539 15 -73.8593
16 -73.8501 17 -74.3833 18 -74.3847 19 -74.3715 20 -74.3562
21 -74.3843 22 -74.3765 23 -74.3639 24 -74.3814 25 -74.3498
26 -74.3747 27 -74.3711 28 -74.3759 29 -74.3885 30 -74.3818
31 -74.3766 32 -74.3480 33 -74.3726 34 -74.3572 35 -74.3780
36 -74.3817 37 -74.3759 38 -74.3716 39 -74.3763 40 -74.3782
41 -74.3543 42 -74.3611 43 -74.3590 44 -74.3546 45 -74.3478
46 -74.3707 47 -74.4024 48 -74.3681 49 -73.8413 50 -73.8673
51 -73.8430 52 -73.8736 53 -74.2153 54 -73.8425 55 -73.8521
56 -73.8718 57 -73.8780 58 -73.8610 59 -73.8643 60 -73.8530
61 -73.8769 62 -73.8608 63 -73.8390 64 -73.8770 65 -41.3222
66 -39.4712 67 -39.3159 68 -40.6933 69 -77.2026 70 -77.0913
71 -76.8731 72 -76.3059 73 -95.1644
E-fermi : -0.1988 XC(G=0): -5.1060 alpha+bet : -5.3887
Fermi energy: -0.1987849704
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6182 1.00000
2 -21.5472 1.00000
3 -21.2529 1.00000
4 -20.8646 1.00000
5 -12.6215 1.00000
6 -9.8125 1.00000
7 -9.5181 1.00000
8 -9.2987 1.00000
9 -8.4520 1.00000
10 -7.9895 1.00000
11 -7.9774 1.00000
12 -7.9732 1.00000
13 -7.9717 1.00000
14 -7.9687 1.00000
15 -7.9651 1.00000
16 -7.8591 1.00000
17 -7.3342 1.00000
18 -7.2841 1.00000
19 -7.2702 1.00000
20 -7.0455 1.00000
21 -7.0403 1.00000
22 -7.0371 1.00000
23 -6.9403 1.00000
24 -6.8992 1.00000
25 -6.8971 1.00000
26 -6.8947 1.00000
27 -6.8765 1.00000
28 -6.8738 1.00000
29 -6.8722 1.00000
30 -6.8680 1.00000
31 -6.8622 1.00000
32 -6.5914 1.00000
33 -6.4364 1.00000
34 -6.4337 1.00000
35 -6.4203 1.00000
36 -6.1361 1.00000
37 -6.1343 1.00000
38 -6.1335 1.00000
39 -6.1321 1.00000
40 -6.1315 1.00000
41 -6.1289 1.00000
42 -6.1242 1.00000
43 -6.1227 1.00000
44 -6.1222 1.00000
45 -6.1208 1.00000
46 -6.1199 1.00000
47 -6.1183 1.00000
48 -6.1160 1.00000
49 -6.1126 1.00000
50 -6.1003 1.00000
51 -6.0243 1.00000
52 -6.0216 1.00000
53 -6.0175 1.00000
54 -5.9732 1.00000
55 -5.9700 1.00000
56 -5.9654 1.00000
57 -5.9622 1.00000
58 -5.9595 1.00000
59 -5.9570 1.00000
60 -5.8216 1.00000
61 -5.7752 1.00000
62 -5.7704 1.00000
63 -5.7648 1.00000
64 -5.7601 1.00000
65 -5.7544 1.00000
66 -5.6776 1.00000
67 -5.6496 1.00000
68 -5.6446 1.00000
69 -5.6426 1.00000
70 -5.6391 1.00000
71 -5.6373 1.00000
72 -5.6068 1.00000
73 -5.3154 1.00000
74 -5.2935 1.00000
75 -5.2929 1.00000
76 -5.2900 1.00000
77 -5.2866 1.00000
78 -5.2824 1.00000
79 -5.2358 1.00000
80 -5.1996 1.00000
81 -5.1863 1.00000
82 -5.1614 1.00000
83 -5.1433 1.00000
84 -5.1343 1.00000
85 -5.1326 1.00000
86 -5.1279 1.00000
87 -5.1233 1.00000
88 -5.0985 1.00000
89 -5.0927 1.00000
90 -5.0903 1.00000
91 -5.0867 1.00000
92 -5.0839 1.00000
93 -5.0798 1.00000
94 -5.0746 1.00000
95 -4.7960 1.00000
96 -4.6850 1.00000
97 -4.6767 1.00000
98 -4.6739 1.00000
99 -4.6688 1.00000
100 -4.6638 1.00000
101 -4.6428 1.00000
102 -4.6278 1.00000
103 -4.6266 1.00000
104 -4.6249 1.00000
105 -4.6214 1.00000
106 -4.6187 1.00000
107 -4.6176 1.00000
108 -4.6160 1.00000
109 -4.6129 1.00000
110 -4.6112 1.00000
111 -4.6074 1.00000
112 -4.5982 1.00000
113 -4.5509 1.00000
114 -4.4869 1.00000
115 -4.4847 1.00000
116 -4.4837 1.00000
117 -4.4810 1.00000
118 -4.4777 1.00000
119 -4.3883 1.00000
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spin component 2
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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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) -37.86939
E6 (eV) : -20.0328
E8 (eV) : -17.8365
% 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 392903.16196392663.76022************ -225.53756 -157.40441 148.06317
Hartree403187.13387402973.91233************ -199.47656 -124.98072 104.05583
E(xc) -2991.68324 -2991.62603 -3010.05829 -0.11404 -0.21733 0.15321
Local ************************814857.31584 425.76225 284.19237 -244.79315
n-local 306.60497 303.51441 247.18859 0.50528 1.31650 1.81578
augment 3337.66318 3338.54580 3447.64683 -0.14167 -0.71262 -0.65381
Kinetic 9873.51211 9865.27544 10148.29993 -0.61518 -1.88222 -7.43769
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.83952 -39.78366 -26.92774 0.02606 0.01704 -0.01145
-------------------------------------------------------------------------------------
Total -67.66650 -66.49458 2.74637 0.40857 0.32860 1.19190
in kB -35.05511 -34.44798 1.42278 0.21166 0.17024 0.61747
external pressure = -22.69 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)
-----------------------------------------------------------------------------------
10.95896 6.34527 0.05813 -0.002533 -0.000493 -0.029937
9.57362 8.74666 0.05809 0.004404 0.006136 -0.033084
8.18844 6.34562 0.06159 0.001830 0.003236 0.002555
6.80227 8.74683 0.06151 -0.002905 -0.001137 0.004810
12.34395 3.94447 0.05813 -0.000011 0.002948 -0.029322
10.95937 1.54598 0.05723 0.000589 0.005567 -0.026685
9.57483 3.94472 0.05852 -0.000006 0.004985 -0.019099
2.64332 1.54502 0.05644 0.000426 0.010827 -0.051005
15.11671 8.74680 0.06150 0.006516 0.000974 0.010214
13.72980 6.34553 0.06064 0.000395 0.006778 -0.015107
12.34425 8.74591 0.06051 -0.002067 0.005965 -0.016573
5.41612 6.34575 0.05944 0.003624 0.000313 -0.001278
8.18833 1.54494 0.05837 0.002422 0.007107 -0.021684
6.80256 3.94468 0.06195 0.002209 0.007979 0.009451
5.41529 1.54445 0.06089 0.001727 0.003049 -0.014363
4.02911 3.94397 0.06079 0.005936 0.002057 -0.012373
12.34482 7.14500 2.35294 0.000136 -0.009010 -0.058642
10.95892 4.74347 2.35290 -0.005701 -0.007893 -0.053923
9.57228 7.14753 2.35190 -0.010473 -0.006721 -0.047854
13.73460 4.74533 2.35263 -0.021304 -0.011746 -0.093114
10.95844 9.54480 2.35434 0.000353 -0.002875 -0.047728
4.03239 2.34484 2.35414 -0.009879 -0.012138 -0.069942
8.18837 9.54538 2.34965 -0.003406 0.003231 -0.070038
12.34612 2.34309 2.35065 -0.007336 -0.015472 -0.058446
8.18204 4.74666 2.35871 0.003810 0.003292 -0.034683
6.79736 7.14044 2.36148 -0.004987 0.006190 -0.009456
5.41483 4.74590 2.36156 0.005888 -0.008848 -0.060095
15.11960 7.14083 2.35918 0.005961 0.011083 -0.034236
9.57226 2.34442 2.35349 0.004416 -0.010614 -0.059650
13.72942 9.54338 2.35304 0.001619 -0.006901 -0.050585
6.79851 2.34491 2.35514 0.005328 -0.008508 -0.050828
16.50278 9.53866 2.35753 0.000436 -0.031183 -0.016219
5.41864 3.13924 4.61199 0.013470 -0.022007 0.014763
4.02876 5.53739 4.60860 -0.018475 -0.006733 0.048646
2.64126 3.13805 4.59738 -0.052517 -0.023355 -0.001963
12.34102 5.53300 4.59725 -0.020643 -0.004724 0.028421
6.80334 0.73952 4.60181 0.008042 0.004936 0.061306
10.95582 7.93534 4.60175 0.000980 -0.008428 0.050600
4.02668 0.73753 4.59981 -0.003072 -0.001048 0.051210
13.72832 7.94046 4.60153 0.000508 0.011130 0.059598
9.57091 5.53265 4.60354 -0.009402 0.001407 0.073653
8.18786 3.14173 4.60591 0.025603 -0.005054 0.053161
6.79434 5.54163 4.62628 -0.006231 -0.000166 0.112486
10.95538 3.13652 4.60611 -0.016165 0.004450 0.078892
8.18581 7.93905 4.60197 0.009986 -0.011309 0.084710
1.25302 0.73769 4.59819 -0.006954 -0.012874 0.045303
5.41545 7.92235 4.63009 -0.004884 -0.042112 0.181436
9.57338 0.74073 4.59765 0.010061 -0.016710 0.059636
6.81249 3.90952 6.91118 -0.016128 -0.040307 -0.032546
5.41236 1.52079 6.89946 0.014451 -0.002776 0.020490
4.01244 3.90251 6.88204 -0.037397 -0.071779 -0.106990
8.18412 1.52684 6.91009 -0.007376 -0.008948 -0.009951
5.39740 6.31740 6.94398 -0.013383 -0.100484 -0.064355
15.10310 8.74653 6.89334 0.001695 -0.002713 0.032775
13.70069 6.33391 6.88130 -0.026738 -0.014142 -0.044834
12.33623 8.73206 6.90002 -0.001742 0.018618 0.002191
2.63941 1.52483 6.89876 -0.004524 -0.008727 0.014754
12.33630 3.92526 6.90006 -0.019935 -0.002060 0.025869
10.95698 1.52885 6.90334 -0.020729 0.011455 0.010775
9.57225 3.92316 6.92954 0.028367 0.040378 -0.062641
9.57013 8.72753 6.90032 -0.010972 -0.003172 -0.004198
8.20232 6.32932 6.91109 -0.035821 -0.078549 0.170406
6.80840 8.73957 6.90014 -0.007652 -0.015586 0.027795
10.95478 6.32746 6.90323 -0.020868 -0.010464 0.005192
8.79075 3.24760 9.28217 -0.169295 -0.343966 -4.315872
8.33184 5.58425 9.03806 0.287329 0.797370 1.190368
5.66354 5.13761 9.42606 -0.493035 0.107033 -0.095778
5.44649 6.67814 9.45792 -0.121943 0.376283 0.262585
8.39483 5.74000 10.11079 -0.457394 -0.545023 -2.037413
5.02193 5.87873 9.09800 0.584036 0.136182 0.049939
8.87301 3.24787 10.19781 -0.619721 0.813816 4.150816
6.44408 4.12661 10.26644 0.549079 -0.052909 -0.450697
7.81338 4.40787 10.77972 0.701969 -0.825110 1.318379
-----------------------------------------------------------------------------------
total drift: 0.000280 -0.000303 0.000348
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.3481632192 eV
energy without entropy= -455.3480733053 energy(sigma->0) = -455.34813325
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.792
2 0.375 0.214 7.202 7.792
3 0.375 0.214 7.203 7.791
4 0.375 0.214 7.203 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 0.214 7.204 7.792
9 0.375 0.214 7.202 7.791
10 0.375 0.214 7.203 7.792
11 0.376 0.214 7.202 7.792
12 0.376 0.213 7.203 7.792
13 0.375 0.214 7.203 7.792
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.792
16 0.375 0.214 7.203 7.791
17 0.366 0.274 7.197 7.838
18 0.366 0.274 7.196 7.836
19 0.366 0.274 7.198 7.838
20 0.365 0.274 7.201 7.840
21 0.366 0.275 7.197 7.838
22 0.366 0.274 7.198 7.838
23 0.366 0.274 7.199 7.839
24 0.366 0.274 7.196 7.836
25 0.365 0.273 7.201 7.839
26 0.366 0.274 7.197 7.836
27 0.366 0.274 7.198 7.838
28 0.366 0.274 7.197 7.837
29 0.366 0.274 7.195 7.835
30 0.366 0.274 7.197 7.838
31 0.366 0.274 7.198 7.838
32 0.365 0.273 7.201 7.838
33 0.366 0.274 7.198 7.839
34 0.366 0.275 7.200 7.841
35 0.366 0.275 7.198 7.839
36 0.366 0.275 7.198 7.839
37 0.366 0.273 7.198 7.837
38 0.365 0.273 7.198 7.837
39 0.366 0.273 7.198 7.837
40 0.366 0.274 7.198 7.838
41 0.365 0.272 7.200 7.838
42 0.366 0.273 7.199 7.837
43 0.366 0.274 7.198 7.837
44 0.366 0.273 7.200 7.839
45 0.366 0.273 7.202 7.841
46 0.366 0.274 7.198 7.838
47 0.367 0.275 7.191 7.833
48 0.366 0.274 7.199 7.838
49 0.372 0.215 7.217 7.804
50 0.376 0.215 7.202 7.794
51 0.374 0.212 7.217 7.803
52 0.377 0.217 7.203 7.797
53 0.358 0.242 7.167 7.767
54 0.375 0.214 7.209 7.798
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 0.215 7.203 7.793
59 0.376 0.215 7.202 7.793
60 0.378 0.219 7.209 7.806
61 0.376 0.216 7.201 7.793
62 0.380 0.222 7.213 7.816
63 0.375 0.213 7.208 7.796
64 0.376 0.216 7.201 7.793
65 1.248 0.769 0.412 2.429
66 1.037 0.545 0.265 1.848
67 1.108 0.739 0.328 2.175
68 1.180 0.636 0.356 2.171
69 0.153 0.626 0.000 0.779
70 0.148 0.636 0.000 0.785
71 0.151 0.636 0.000 0.787
72 0.153 0.629 0.000 0.782
73 0.519 0.673 0.096 1.288
--------------------------------------------------
tot 29.40 21.55 462.31 513.26
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): 5330.362
User time (sec): 4211.816
System time (sec): 1118.546
Elapsed time (sec): 5333.198
Maximum memory used (kb): 215516.
Average memory used (kb): N/A
Minor page faults: 161861
Major page faults: 0
Voluntary context switches: 3219