./iterations/neb0_image05_iter52_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 2024.09.22 09:41:16
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 0.001- 7 2.77 3 2.77 5 2.77 10 2.77 2 2.77 11 2.77 17 2.80 19 2.80
18 2.81
2 0.408 0.911 0.001- 15 2.77 11 2.77 8 2.77 3 2.77 4 2.77 1 2.77 23 2.80 21 2.80
19 2.81
3 0.408 0.661 0.002- 4 2.77 1 2.77 12 2.77 14 2.77 2 2.77 7 2.77 19 2.79 25 2.80
26 2.81
4 0.158 0.911 0.002- 12 2.77 3 2.77 9 2.77 2 2.77 8 2.77 6 2.77 23 2.78 32 2.80
26 2.82
5 0.908 0.411 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.78 10 2.78 20 2.79 24 2.80
18 2.81
6 0.908 0.161 0.001- 5 2.77 8 2.77 13 2.77 9 2.77 7 2.77 4 2.77 24 2.79 29 2.80
32 2.83
7 0.658 0.411 0.002- 5 2.77 1 2.77 14 2.77 6 2.77 13 2.77 3 2.77 18 2.79 29 2.80
25 2.81
8 0.158 0.161 0.001- 6 2.77 2 2.77 16 2.77 5 2.77 4 2.77 15 2.77 22 2.80 24 2.80
23 2.81
9 0.908 0.911 0.002- 4 2.77 12 2.77 6 2.77 10 2.77 13 2.77 11 2.77 30 2.79 32 2.79
28 2.81
10 0.908 0.662 0.002- 11 2.77 9 2.77 1 2.77 12 2.77 16 2.77 5 2.78 20 2.79 17 2.79
28 2.81
11 0.658 0.911 0.002- 15 2.77 2 2.77 10 2.77 13 2.77 1 2.77 9 2.77 17 2.80 21 2.80
30 2.80
12 0.158 0.661 0.002- 4 2.77 3 2.77 9 2.77 14 2.77 10 2.77 16 2.77 27 2.80 28 2.80
26 2.81
13 0.658 0.161 0.002- 6 2.77 14 2.77 7 2.77 9 2.77 11 2.77 15 2.77 29 2.80 31 2.80
30 2.81
14 0.409 0.411 0.002- 7 2.77 3 2.77 13 2.77 12 2.77 16 2.77 15 2.77 31 2.79 25 2.80
27 2.80
15 0.408 0.161 0.002- 11 2.77 2 2.77 16 2.77 8 2.77 13 2.77 14 2.77 22 2.79 31 2.80
21 2.80
16 0.158 0.411 0.002- 8 2.77 15 2.77 14 2.77 12 2.77 10 2.77 5 2.78 20 2.79 22 2.80
27 2.81
17 0.742 0.744 0.081- 38 2.77 36 2.77 30 2.77 40 2.77 21 2.77 19 2.77 20 2.77 18 2.78
28 2.78 10 2.79 11 2.80 1 2.80
18 0.742 0.494 0.081- 36 2.75 29 2.77 25 2.77 41 2.77 20 2.77 24 2.78 17 2.78 19 2.78
44 2.78 7 2.79 1 2.81 5 2.81
19 0.491 0.745 0.081- 38 2.76 23 2.77 21 2.77 17 2.77 45 2.77 25 2.77 26 2.78 18 2.78
41 2.78 3 2.79 1 2.80 2 2.81
20 0.992 0.494 0.080- 35 2.77 36 2.77 34 2.77 28 2.77 17 2.77 27 2.77 22 2.77 18 2.77
24 2.78 16 2.79 10 2.79 5 2.79
21 0.492 0.994 0.081- 39 2.76 19 2.77 23 2.77 37 2.77 30 2.77 38 2.77 17 2.77 22 2.77
31 2.77 11 2.80 2 2.80 15 2.80
22 0.242 0.244 0.080- 35 2.76 33 2.77 23 2.77 21 2.77 20 2.77 27 2.77 31 2.77 39 2.78
24 2.78 15 2.79 16 2.80 8 2.80
23 0.242 0.994 0.080- 39 2.76 19 2.77 21 2.77 22 2.77 24 2.77 46 2.77 32 2.77 26 2.78
45 2.78 4 2.78 2 2.80 8 2.81
24 0.992 0.243 0.080- 35 2.75 29 2.77 23 2.77 32 2.77 18 2.78 22 2.78 20 2.78 46 2.78
44 2.78 6 2.79 8 2.80 5 2.80
25 0.491 0.495 0.081- 41 2.76 42 2.77 26 2.77 27 2.77 18 2.77 19 2.77 31 2.77 29 2.78
43 2.78 14 2.80 3 2.80 7 2.81
26 0.241 0.744 0.082- 45 2.75 32 2.76 28 2.76 25 2.77 27 2.77 43 2.77 19 2.78 23 2.78
47 2.78 12 2.81 3 2.81 4 2.82
27 0.242 0.494 0.081- 34 2.76 33 2.77 26 2.77 28 2.77 25 2.77 20 2.77 22 2.77 31 2.77
43 2.78 12 2.80 14 2.80 16 2.81
28 0.992 0.744 0.081- 40 2.76 34 2.76 32 2.76 26 2.76 27 2.77 20 2.77 30 2.77 17 2.78
47 2.79 12 2.80 9 2.81 10 2.81
29 0.742 0.244 0.081- 24 2.77 42 2.77 44 2.77 18 2.77 30 2.77 31 2.77 48 2.77 32 2.78
25 2.78 13 2.80 6 2.80 7 2.80
30 0.742 0.994 0.081- 37 2.76 40 2.77 48 2.77 17 2.77 21 2.77 31 2.77 29 2.77 32 2.77
28 2.77 9 2.79 11 2.80 13 2.81
31 0.492 0.244 0.081- 33 2.76 37 2.77 30 2.77 21 2.77 29 2.77 42 2.77 22 2.77 27 2.77
25 2.77 14 2.79 15 2.80 13 2.80
32 0.993 0.993 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 24 2.77 30 2.77 29 2.78
9 2.79 4 2.80 47 2.81 6 2.83
33 0.326 0.326 0.158- 31 2.76 37 2.76 27 2.77 39 2.77 22 2.77 43 2.77 51 2.77 34 2.78
42 2.78 35 2.79 49 2.80 50 2.82
34 0.075 0.576 0.158- 28 2.76 27 2.76 47 2.76 43 2.77 20 2.77 36 2.78 33 2.78 35 2.78
40 2.78 51 2.79 55 2.79 53 2.83
35 0.074 0.326 0.157- 24 2.75 44 2.76 22 2.76 51 2.76 46 2.77 20 2.77 36 2.77 39 2.77
34 2.78 33 2.79 58 2.82 57 2.83
36 0.825 0.576 0.158- 18 2.75 41 2.77 35 2.77 44 2.77 17 2.77 20 2.77 38 2.77 55 2.77
34 2.78 40 2.79 58 2.82 64 2.82
37 0.576 0.077 0.158- 30 2.76 33 2.76 40 2.77 31 2.77 48 2.77 21 2.77 42 2.77 38 2.78
39 2.78 50 2.80 52 2.81 56 2.81
38 0.575 0.826 0.158- 19 2.76 17 2.77 40 2.77 45 2.77 21 2.77 36 2.77 41 2.77 39 2.78
37 2.78 56 2.80 61 2.81 64 2.81
39 0.325 0.077 0.158- 23 2.76 21 2.76 33 2.77 45 2.77 35 2.77 22 2.78 46 2.78 38 2.78
37 2.78 50 2.80 57 2.80 61 2.82
40 0.825 0.827 0.158- 28 2.76 37 2.77 30 2.77 48 2.77 38 2.77 17 2.77 47 2.77 34 2.78
55 2.78 36 2.79 56 2.80 54 2.80
41 0.575 0.576 0.159- 25 2.76 42 2.76 36 2.77 44 2.77 18 2.77 38 2.77 45 2.77 43 2.78
19 2.78 64 2.80 62 2.80 60 2.83
42 0.576 0.327 0.159- 44 2.75 41 2.76 25 2.77 29 2.77 37 2.77 48 2.77 31 2.77 43 2.78
33 2.78 49 2.79 52 2.82 60 2.82
43 0.325 0.576 0.159- 47 2.75 34 2.77 33 2.77 26 2.77 42 2.78 41 2.78 27 2.78 25 2.78
45 2.78 62 2.80 49 2.80 53 2.81
44 0.825 0.326 0.159- 42 2.75 35 2.76 48 2.76 29 2.77 36 2.77 41 2.77 46 2.77 18 2.78
24 2.78 58 2.79 59 2.81 60 2.82
45 0.325 0.827 0.159- 26 2.75 46 2.77 39 2.77 38 2.77 19 2.77 47 2.77 41 2.77 23 2.78
43 2.78 61 2.79 63 2.81 62 2.82
46 0.075 0.076 0.158- 32 2.75 48 2.76 35 2.77 45 2.77 23 2.77 44 2.77 39 2.78 24 2.78
47 2.78 57 2.79 59 2.81 63 2.82
47 0.076 0.824 0.160- 43 2.75 34 2.76 40 2.77 45 2.77 54 2.78 26 2.78 63 2.78 46 2.78
48 2.79 28 2.79 53 2.81 32 2.81
48 0.826 0.076 0.158- 32 2.76 46 2.76 44 2.76 30 2.77 37 2.77 40 2.77 42 2.77 29 2.77
47 2.79 59 2.80 54 2.81 52 2.81
49 0.412 0.405 0.238- 52 2.74 50 2.76 60 2.76 53 2.79 42 2.79 33 2.80 62 2.80 43 2.80
51 2.81
50 0.410 0.157 0.238- 56 2.75 49 2.76 51 2.76 61 2.76 52 2.78 57 2.78 37 2.80 39 2.80
33 2.82
51 0.159 0.405 0.236- 57 2.74 58 2.76 50 2.76 35 2.76 33 2.77 34 2.79 53 2.80 49 2.81
55 2.81
52 0.659 0.159 0.238- 49 2.74 54 2.75 59 2.77 60 2.77 56 2.77 50 2.78 37 2.81 48 2.81
42 2.82
53 0.160 0.656 0.239- 68 2.68 67 2.77 49 2.79 62 2.79 51 2.80 55 2.80 47 2.81 43 2.81
54 2.81 63 2.81 34 2.83
54 0.907 0.910 0.238- 52 2.75 56 2.77 59 2.77 47 2.78 63 2.79 55 2.79 40 2.80 48 2.81
53 2.81
55 0.906 0.659 0.236- 64 2.75 56 2.76 58 2.76 36 2.77 40 2.78 34 2.79 54 2.79 53 2.80
51 2.81
56 0.658 0.909 0.238- 50 2.75 55 2.76 54 2.77 61 2.77 52 2.77 64 2.78 38 2.80 40 2.80
37 2.81
57 0.159 0.158 0.237- 51 2.74 63 2.75 59 2.76 61 2.77 58 2.78 50 2.78 46 2.79 39 2.80
35 2.83
58 0.908 0.409 0.238- 60 2.76 51 2.76 59 2.76 55 2.76 64 2.77 57 2.78 44 2.79 36 2.82
35 2.82
59 0.909 0.159 0.238- 58 2.76 57 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 44 2.81
46 2.81
60 0.659 0.409 0.239- 65 2.54 58 2.76 49 2.76 62 2.76 59 2.77 64 2.77 52 2.77 42 2.82
44 2.82 41 2.83
61 0.409 0.909 0.238- 63 2.76 50 2.76 62 2.76 64 2.77 56 2.77 57 2.77 45 2.79 38 2.81
39 2.82
62 0.410 0.659 0.238- 66 2.24 64 2.75 60 2.76 61 2.76 63 2.78 53 2.79 43 2.80 41 2.80
49 2.80 45 2.82
63 0.159 0.910 0.238- 57 2.75 61 2.76 59 2.77 47 2.78 62 2.78 54 2.79 45 2.81 53 2.81
46 2.82
64 0.658 0.659 0.238- 55 2.75 62 2.75 61 2.77 60 2.77 58 2.77 56 2.78 41 2.80 38 2.81
36 2.82
65 0.625 0.331 0.318- 71 1.00 60 2.54
66 0.456 0.590 0.312- 69 1.02 62 2.24
67 0.236 0.539 0.326- 70 1.02 68 1.58 53 2.77
68 0.135 0.701 0.330- 70 0.97 67 1.58 53 2.68
69 0.454 0.597 0.347- 66 1.02
70 0.147 0.621 0.313- 68 0.97 67 1.02
71 0.628 0.339 0.352- 65 1.00
72 0.369 0.428 0.355-
73 0.478 0.457 0.372-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6658
direct lattice vectors reciprocal lattice vectors
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
position of ions in fractional coordinates (direct lattice)
0.658212610 0.661190140 0.001451630
0.408250600 0.911447310 0.001396160
0.408241090 0.661473650 0.002089560
0.158358250 0.911231620 0.002123340
0.908086840 0.411201580 0.001265300
0.908332660 0.161295700 0.001494490
0.658389930 0.411336790 0.001640940
0.158228210 0.161323430 0.001088270
0.908443780 0.911326170 0.002162230
0.908148080 0.661512730 0.001642880
0.658142020 0.911367450 0.001671500
0.158388750 0.661475180 0.002121750
0.658408970 0.161312350 0.001582960
0.408524410 0.411387380 0.001981790
0.408379670 0.161183400 0.001626770
0.158392110 0.411222240 0.001505130
0.741685970 0.744148450 0.080509600
0.741558340 0.493856130 0.080628260
0.491451550 0.744641800 0.080677890
0.991656840 0.494135050 0.080169800
0.491738000 0.994049130 0.080698830
0.241765200 0.243949210 0.080286260
0.242022730 0.994116480 0.080495670
0.991693070 0.243349300 0.080258340
0.491242530 0.494565760 0.081130740
0.241495170 0.743808680 0.081712150
0.241700330 0.494173910 0.080931950
0.992215770 0.743822520 0.081307840
0.742122980 0.243665710 0.080653740
0.741721530 0.993887260 0.080794560
0.491959740 0.243953110 0.080674640
0.992560710 0.992732710 0.081263030
0.326078380 0.325785340 0.158152010
0.075218490 0.575827290 0.158358830
0.073999570 0.325910880 0.157480420
0.824790880 0.575947810 0.157901690
0.575741630 0.077062980 0.158429460
0.575371990 0.826435730 0.158328920
0.324973940 0.076784130 0.158216280
0.824884350 0.827112420 0.158465040
0.575223530 0.576261280 0.158627660
0.576230180 0.326744940 0.158518580
0.324725560 0.576235180 0.159495210
0.824838100 0.326247640 0.158660880
0.325297470 0.826878730 0.158689040
0.075078330 0.075918570 0.158374820
0.076367280 0.824354730 0.160296360
0.825864680 0.076452750 0.158495470
0.411734620 0.405161350 0.237650250
0.409562360 0.157484910 0.237599060
0.158858480 0.404538200 0.235816360
0.659491550 0.158582720 0.238116860
0.159622040 0.656114300 0.239247080
0.907132570 0.910324280 0.237914360
0.905844480 0.658943920 0.236395310
0.658186070 0.909334100 0.237620710
0.158672860 0.157869610 0.237463960
0.907990240 0.408560650 0.237601620
0.908688580 0.159105240 0.237989530
0.659095570 0.408672780 0.238923420
0.408864500 0.908633820 0.237678210
0.410446010 0.658506380 0.238113160
0.159270830 0.909662220 0.238189960
0.658152140 0.658936910 0.237787350
0.624776950 0.330996140 0.317838480
0.455792290 0.590275240 0.311777430
0.236196710 0.538817670 0.326204430
0.135220140 0.701130170 0.330394010
0.453862040 0.596516780 0.346973110
0.147376080 0.620529020 0.313408210
0.627544150 0.339328490 0.352218450
0.369487310 0.427526500 0.355201640
0.478092810 0.456665370 0.372129730
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)
0.65821261 0.66119014 0.00145163
0.40825060 0.91144731 0.00139616
0.40824109 0.66147365 0.00208956
0.15835825 0.91123162 0.00212334
0.90808684 0.41120158 0.00126530
0.90833266 0.16129570 0.00149449
0.65838993 0.41133679 0.00164094
0.15822821 0.16132343 0.00108827
0.90844378 0.91132617 0.00216223
0.90814808 0.66151273 0.00164288
0.65814202 0.91136745 0.00167150
0.15838875 0.66147518 0.00212175
0.65840897 0.16131235 0.00158296
0.40852441 0.41138738 0.00198179
0.40837967 0.16118340 0.00162677
0.15839211 0.41122224 0.00150513
0.74168597 0.74414845 0.08050960
0.74155834 0.49385613 0.08062826
0.49145155 0.74464180 0.08067789
0.99165684 0.49413505 0.08016980
0.49173800 0.99404913 0.08069883
0.24176520 0.24394921 0.08028626
0.24202273 0.99411648 0.08049567
0.99169307 0.24334930 0.08025834
0.49124253 0.49456576 0.08113074
0.24149517 0.74380868 0.08171215
0.24170033 0.49417391 0.08093195
0.99221577 0.74382252 0.08130784
0.74212298 0.24366571 0.08065374
0.74172153 0.99388726 0.08079456
0.49195974 0.24395311 0.08067464
0.99256071 0.99273271 0.08126303
0.32607838 0.32578534 0.15815201
0.07521849 0.57582729 0.15835883
0.07399957 0.32591088 0.15748042
0.82479088 0.57594781 0.15790169
0.57574163 0.07706298 0.15842946
0.57537199 0.82643573 0.15832892
0.32497394 0.07678413 0.15821628
0.82488435 0.82711242 0.15846504
0.57522353 0.57626128 0.15862766
0.57623018 0.32674494 0.15851858
0.32472556 0.57623518 0.15949521
0.82483810 0.32624764 0.15866088
0.32529747 0.82687873 0.15868904
0.07507833 0.07591857 0.15837482
0.07636728 0.82435473 0.16029636
0.82586468 0.07645275 0.15849547
0.41173462 0.40516135 0.23765025
0.40956236 0.15748491 0.23759906
0.15885848 0.40453820 0.23581636
0.65949155 0.15858272 0.23811686
0.15962204 0.65611430 0.23924708
0.90713257 0.91032428 0.23791436
0.90584448 0.65894392 0.23639531
0.65818607 0.90933410 0.23762071
0.15867286 0.15786961 0.23746396
0.90799024 0.40856065 0.23760162
0.90868858 0.15910524 0.23798953
0.65909557 0.40867278 0.23892342
0.40886450 0.90863382 0.23767821
0.41044601 0.65850638 0.23811316
0.15927083 0.90966222 0.23818996
0.65815214 0.65893691 0.23778735
0.62477695 0.33099614 0.31783848
0.45579229 0.59027524 0.31177743
0.23619671 0.53881767 0.32620443
0.13522014 0.70113017 0.33039401
0.45386204 0.59651678 0.34697311
0.14737608 0.62052902 0.31340821
0.62754415 0.33932849 0.35221845
0.36948731 0.42752650 0.35520164
0.47809281 0.45666537 0.37212973
position of ions in cartesian coordinates (Angst):
10.96280988 6.34844090 0.04217335
9.57879425 8.75129411 0.04056182
8.19297267 6.35116303 0.06070676
6.80706750 8.74922316 0.06168815
12.34734133 3.94816675 0.03676002
10.96472631 1.54868646 0.04341854
9.57972660 3.94946498 0.04767327
2.64854823 1.54895271 0.03161687
15.12371366 8.75013098 0.06281800
13.73560730 6.35153826 0.04772963
12.34887232 8.75052733 0.04856111
5.42289365 6.35117772 0.06164196
8.19394006 1.54884633 0.04598881
6.80977342 3.94995072 0.05757578
5.42117579 1.54760821 0.04726159
4.03566659 3.94836512 0.04372766
12.34814567 7.14496809 2.33899817
10.95924803 4.74177739 2.34244553
9.57655695 7.14970501 2.34388740
13.73361086 4.74445545 2.32912616
10.96230951 9.54439846 2.34449576
4.03274611 2.34228711 2.33250961
8.19411505 9.54504512 2.33859347
12.34379462 2.33652705 2.33169846
8.18795588 4.74859092 2.35704379
6.80069761 7.14170578 2.37393515
5.41913468 4.74482856 2.35126846
15.12393732 7.14183867 2.36218897
9.57859040 2.33956507 2.34318579
13.73295418 9.54284426 2.34727695
6.80664917 2.34232456 2.34379298
16.50758249 9.53175880 2.36088713
5.42117215 3.12803965 4.59469755
4.02600876 5.52882643 4.60070617
2.62709593 3.12924503 4.57518624
12.33710975 5.52998360 4.58742515
6.81038360 0.73992297 4.60275815
10.96039479 7.93505237 4.59983722
4.02860192 0.73724558 4.59656475
13.73046416 7.94154964 4.60379183
9.57191961 5.53299340 4.60851633
8.19989923 3.13725329 4.60534730
6.79452940 5.53274280 4.63372076
10.95343321 3.13247844 4.60948146
8.19029975 7.93930585 4.61029957
1.25323651 0.72893488 4.60117072
5.41644437 7.91507158 4.65699610
9.58008966 0.73406383 4.60467590
6.81085101 3.89017127 6.90431328
5.41378577 1.51209702 6.90282608
4.00378455 3.88418807 6.85103435
8.19081095 1.52263769 6.91786942
5.40684925 6.29970504 6.95070504
15.10362249 8.74051130 6.91198631
13.69582745 6.32687374 6.86785424
12.33808893 8.73100405 6.90345507
2.63433194 1.51579074 6.89890110
12.33163048 3.92280977 6.90290046
10.95652965 1.52765468 6.91417018
9.57278216 3.92388639 6.94130194
9.57000406 8.72428029 6.90512558
8.20096949 6.32267268 6.91776193
6.80848529 8.73415451 6.91999315
10.94964879 6.32680643 6.90829636
8.76169864 3.17807134 9.23397487
8.32548326 5.66754894 9.05788674
5.60559699 5.17347723 9.47702591
5.38585103 6.73192653 9.59874332
8.33868243 5.72747731 10.08040619
5.07381437 5.95803169 9.10526484
8.83856826 3.25807470 10.23279597
6.46643944 4.10491106 10.31946484
7.83206741 4.38468897 10.81126671
--------------------------------------------------------------------------------------------------------
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 4541 (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) : 0.4232007E+04 (-0.2539363E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem
Tr[quadrupol] -14239.391591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006198 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65858117
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406901.99861253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.23914585
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00150367
eigenvalues EBANDS = 2477.07956278
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.00679822 eV
energy without entropy = 4232.00830190 energy(sigma->0) = 4232.00729945
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.4336181E+04 (-0.3932276E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem
Tr[quadrupol] -14239.391591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006198 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65858117
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406901.99861253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.23914585
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00061270
eigenvalues EBANDS = -1859.10224606
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.17411964 eV
energy without entropy = -104.17350694 energy(sigma->0) = -104.17391540
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10304
total energy-change (2. order) :-0.3226298E+03 (-0.3020326E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem
Tr[quadrupol] -14239.391591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006198 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65858117
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406901.99861253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.23914585
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00863379
eigenvalues EBANDS = -2181.74126754
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.80389463 eV
energy without entropy = -426.81252841 energy(sigma->0) = -426.80677256
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10904
total energy-change (2. order) :-0.8491019E+01 (-0.8382779E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem
Tr[quadrupol] -14239.391591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006198 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65858117
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406901.99861253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.23914585
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01172222
eigenvalues EBANDS = -2190.23537515
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.29491381 eV
energy without entropy = -435.30663602 energy(sigma->0) = -435.29882121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11152
total energy-change (2. order) :-0.2964569E+00 (-0.2954528E+00)
number of electron 674.0000010 magnetization 69.7830068
augmentation part 188.6785462 magnetization 54.6265493
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem
Tr[quadrupol] -14239.391591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006198 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99482E+01 rms(broyden)= 0.99478E+01
rms(prec ) = 0.10015E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65858117
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406901.99861253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.23914585
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01198194
eigenvalues EBANDS = -2190.53209181
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.59137075 eV
energy without entropy = -435.60335269 energy(sigma->0) = -435.59536473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9716
total energy-change (2. order) : 0.5666238E+02 (-0.1140842E+02)
number of electron 674.0000011 magnetization 66.3994220
augmentation part 198.5225850 magnetization 48.1178450
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.054095 electrons x Angstroem
Tr[quadrupol] -14230.342269
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000086 eV
added-field ion interaction 0.432542 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67438E+01 rms(broyden)= 0.67436E+01
rms(prec ) = 0.69272E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0672
1.0672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.08484008
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406173.55599089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.66863326
PAW double counting = 52085.18459320 -50376.36403821
entropy T*S EENTRO = 0.00502266
eigenvalues EBANDS = -2780.12975432
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.92899330 eV
energy without entropy = -378.93401596 energy(sigma->0) = -378.93066752
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9899
total energy-change (2. order) :-0.1172148E+03 (-0.1582444E+02)
number of electron 674.0000010 magnetization 63.2864382
augmentation part 194.5547754 magnetization 52.7744717
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.707885 electrons x Angstroem
Tr[quadrupol] -14254.174052
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014660 eV
added-field ion interaction -16.220561 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89696E+01 rms(broyden)= 0.89694E+01
rms(prec ) = 0.99993E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8881
1.4212 0.3550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.41716230
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406994.62114082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.82410627
PAW double counting = 57315.28350487 -55652.93136703
entropy T*S EENTRO = 0.00187162
eigenvalues EBANDS = -1999.29563849
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.14380035 eV
energy without entropy = -496.14567197 energy(sigma->0) = -496.14442422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9834
total energy-change (2. order) : 0.1086017E+03 (-0.5841536E+01)
number of electron 674.0000011 magnetization 61.5370303
augmentation part 201.4030825 magnetization 46.6147044
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.401464 electrons x Angstroem
Tr[quadrupol] -14242.348794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004715 eV
added-field ion interaction 8.001369 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37092E+01 rms(broyden)= 0.37090E+01
rms(prec ) = 0.44807E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9247
1.8617 0.5984 0.3140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.64903727
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406402.93409772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.11567930
PAW double counting = 60518.57011867 -58890.88393930
entropy T*S EENTRO = -0.01178025
eigenvalues EBANDS = -2477.22486046
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.54214155 eV
energy without entropy = -387.53036130 energy(sigma->0) = -387.53821480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10273
total energy-change (2. order) :-0.1392656E+03 (-0.5089976E+01)
number of electron 674.0000011 magnetization 59.4719949
augmentation part 196.6679541 magnetization 46.8241541
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -3.442301 electrons x Angstroem
Tr[quadrupol] -14236.818057
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.346658 eV
added-field ion interaction -27.524578 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91640E+01 rms(broyden)= 0.91638E+01
rms(prec ) = 0.12710E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8362
2.1737 0.7313 0.3129 0.1268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.78114777
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406321.56142498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.96658324
PAW double counting = 61313.41968863 -59689.90133881
entropy T*S EENTRO = 0.00476024
eigenvalues EBANDS = -2656.69481532
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -526.80769830 eV
energy without entropy = -526.81245853 energy(sigma->0) = -526.80928504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10413
total energy-change (2. order) : 0.1388378E+03 (-0.3637150E+01)
number of electron 674.0000011 magnetization 58.1112554
augmentation part 201.4529618 magnetization 40.7023505
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.662055 electrons x Angstroem
Tr[quadrupol] -14243.391657
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012823 eV
added-field ion interaction 11.219743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37701E+01 rms(broyden)= 0.37697E+01
rms(prec ) = 0.41491E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7483
2.2426 0.7480 0.3794 0.2632 0.1082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.85930319
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406448.92614667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.45394685
PAW double counting = 62258.44055212 -60643.65482925
entropy T*S EENTRO = 0.00694433
eigenvalues EBANDS = -2425.32733111
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.96985960 eV
energy without entropy = -387.97680393 energy(sigma->0) = -387.97217437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9770
total energy-change (2. order) : 0.1292609E+02 (-0.7305325E+00)
number of electron 674.0000011 magnetization 57.3659284
augmentation part 201.3905205 magnetization 40.7969056
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.067166 electrons x Angstroem
Tr[quadrupol] -14242.855862
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000132 eV
added-field ion interaction -0.537059 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19468E+01 rms(broyden)= 0.19468E+01
rms(prec ) = 0.21712E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7027
1.9983 0.7303 0.7303 0.3253 0.3253 0.1068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.11519179
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406453.69997225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.23970590
PAW double counting = 62517.87510610 -60904.08764362
entropy T*S EENTRO = -0.00404912
eigenvalues EBANDS = -2393.65980685
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.04376711 eV
energy without entropy = -375.03971799 energy(sigma->0) = -375.04241741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10258
total energy-change (2. order) :-0.4041075E+01 (-0.5632998E+00)
number of electron 674.0000011 magnetization 56.2848670
augmentation part 201.0062246 magnetization 39.9330011
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.182864 electrons x Angstroem
Tr[quadrupol] -14241.745248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000978 eV
added-field ion interaction -2.007775 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14288E+01 rms(broyden)= 0.14287E+01
rms(prec ) = 0.15358E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6810
1.9666 0.7922 0.7922 0.5134 0.2977 0.2977 0.1071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.64363021
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406445.26302164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.17383068
PAW double counting = 61952.72257807 -60331.09347105
entropy T*S EENTRO = -0.00720311
eigenvalues EBANDS = -2409.43888594
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.08484184 eV
energy without entropy = -379.07763873 energy(sigma->0) = -379.08244080
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10161
total energy-change (2. order) :-0.2684425E+01 (-0.1838444E+00)
number of electron 674.0000011 magnetization 54.2294096
augmentation part 200.8276895 magnetization 38.4350289
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.128438 electrons x Angstroem
Tr[quadrupol] -14242.507009
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000483 eV
added-field ion interaction -1.026987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12847E+01 rms(broyden)= 0.12846E+01
rms(prec ) = 0.13543E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6840
2.0543 0.8826 0.7583 0.7583 0.3324 0.3324 0.1071 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.62491315
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406470.45336850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.84854061
PAW double counting = 61929.68602392 -60307.08017262
entropy T*S EENTRO = -0.00715775
eigenvalues EBANDS = -2386.56574620
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.76926647 eV
energy without entropy = -381.76210871 energy(sigma->0) = -381.76688055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10163
total energy-change (2. order) :-0.1544778E+01 (-0.7169849E-01)
number of electron 674.0000011 magnetization 52.2182147
augmentation part 200.6094648 magnetization 36.3943876
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.087831 electrons x Angstroem
Tr[quadrupol] -14243.900114
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000226 eV
added-field ion interaction -0.178187 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10577E+01 rms(broyden)= 0.10577E+01
rms(prec ) = 0.11141E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6871
2.1350 1.0121 0.7820 0.7820 0.5185 0.1071 0.3042 0.3042 0.2390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.47397081
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406520.75739013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.37461583
PAW double counting = 62093.78467279 -60472.38528948
entropy T*S EENTRO = -0.00888352
eigenvalues EBANDS = -2335.97344211
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31404486 eV
energy without entropy = -383.30516134 energy(sigma->0) = -383.31108369
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10274
total energy-change (2. order) :-0.2059197E+01 (-0.5419808E-01)
number of electron 674.0000011 magnetization 48.8653042
augmentation part 200.4962776 magnetization 33.0095123
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.091941 electrons x Angstroem
Tr[quadrupol] -14244.976952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000247 eV
added-field ion interaction 0.362113 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88395E+00 rms(broyden)= 0.88393E+00
rms(prec ) = 0.92019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6889
2.1503 1.0071 1.0071 0.7338 0.7338 0.1071 0.3098 0.3098 0.3191 0.2114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.01424867
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406555.45738331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.79724605
PAW double counting = 62166.83202837 -60546.27258975
entropy T*S EENTRO = -0.00346500
eigenvalues EBANDS = -2301.46102786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.37324189 eV
energy without entropy = -385.36977690 energy(sigma->0) = -385.37208689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11292
total energy-change (2. order) :-0.4787551E+01 (-0.1166692E+00)
number of electron 674.0000011 magnetization 44.6824893
augmentation part 200.3768957 magnetization 29.7516184
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.103982 electrons x Angstroem
Tr[quadrupol] -14245.971993
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000316 eV
added-field ion interaction 0.719779 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82030E+00 rms(broyden)= 0.82028E+00
rms(prec ) = 0.86345E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7305
1.8878 1.8878 1.1918 0.6275 0.6275 0.5969 0.1071 0.3158 0.3158 0.2671
0.2099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.37184637
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406589.04995119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.95748984
PAW double counting = 62085.15945034 -60464.26135837
entropy T*S EENTRO = -0.00701120
eigenvalues EBANDS = -2270.50895973
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.16079299 eV
energy without entropy = -390.15378179 energy(sigma->0) = -390.15845593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11784
total energy-change (2. order) :-0.5328814E+01 (-0.1806505E+00)
number of electron 674.0000011 magnetization 39.1918542
augmentation part 200.2326826 magnetization 25.1474021
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.189507 electrons x Angstroem
Tr[quadrupol] -14246.434042
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001051 eV
added-field ion interaction -6.604062 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74241E+00 rms(broyden)= 0.74239E+00
rms(prec ) = 0.80643E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8239
2.5756 2.5756 1.1040 0.6741 0.6741 0.7402 0.1071 0.3167 0.3167 0.3382
0.2568 0.2080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.04727052
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406616.84520308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.88116870
PAW double counting = 61875.06181793 -60252.51420056
entropy T*S EENTRO = -0.01068300
eigenvalues EBANDS = -2239.28747865
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.48960721 eV
energy without entropy = -395.47892421 energy(sigma->0) = -395.48604621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12454
total energy-change (2. order) :-0.5926331E+01 (-0.2958739E+00)
number of electron 674.0000011 magnetization 37.0927093
augmentation part 200.1108215 magnetization 25.1744461
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.256168 electrons x Angstroem
Tr[quadrupol] -14246.971404
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001920 eV
added-field ion interaction -12.748633 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79757E+00 rms(broyden)= 0.79756E+00
rms(prec ) = 0.85238E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8152
2.8889 2.6461 1.0052 0.8912 0.6640 0.6640 0.1071 0.3340 0.3340 0.3556
0.2710 0.2328 0.2042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.90183009
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406636.65073219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.53245853
PAW double counting = 61633.13424492 -60008.39426461
entropy T*S EENTRO = -0.01722792
eigenvalues EBANDS = -2218.09994842
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.41593865 eV
energy without entropy = -401.39871073 energy(sigma->0) = -401.41019601
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10867
total energy-change (2. order) :-0.1228325E+01 (-0.4656610E-01)
number of electron 674.0000011 magnetization 35.0585481
augmentation part 200.0980358 magnetization 23.9096740
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.270716 electrons x Angstroem
Tr[quadrupol] -14247.114813
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002144 eV
added-field ion interaction -15.088088 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67411E+00 rms(broyden)= 0.67411E+00
rms(prec ) = 0.71376E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8160
3.4055 2.4526 0.9902 0.9902 0.6343 0.6343 0.4565 0.4565 0.1071 0.3006
0.3006 0.2732 0.2116 0.2116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.56215149
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406639.86180183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.84006921
PAW double counting = 61604.13779626 -59979.16081086
entropy T*S EENTRO = -0.02152575
eigenvalues EBANDS = -2213.31784307
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.64426361 eV
energy without entropy = -402.62273787 energy(sigma->0) = -402.63708836
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11150
total energy-change (2. order) :-0.1935279E+01 (-0.4557811E-01)
number of electron 674.0000011 magnetization 28.4200138
augmentation part 200.0756772 magnetization 18.1433542
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.278057 electrons x Angstroem
Tr[quadrupol] -14247.199197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002262 eV
added-field ion interaction -16.326837 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65349E+00 rms(broyden)= 0.65348E+00
rms(prec ) = 0.69952E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9274
4.8677 2.2908 1.1035 1.1035 0.7201 0.7201 0.7327 0.6387 0.1071 0.3132
0.3132 0.3379 0.2594 0.2090 0.1944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.32328451
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406637.79040560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.41671489
PAW double counting = 61604.06007893 -59979.15251497
entropy T*S EENTRO = -0.01374626
eigenvalues EBANDS = -2214.60065474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.57954230 eV
energy without entropy = -404.56579604 energy(sigma->0) = -404.57496022
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13410
total energy-change (2. order) :-0.4239113E+01 (-0.2624683E+00)
number of electron 674.0000011 magnetization 21.9066819
augmentation part 200.0316603 magnetization 13.7700690
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.281279 electrons x Angstroem
Tr[quadrupol] -14247.454095
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002315 eV
added-field ion interaction -14.837558 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56621E+00 rms(broyden)= 0.56620E+00
rms(prec ) = 0.60466E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1204
7.9622 2.1577 1.3942 1.3942 0.9320 0.7109 0.7109 0.5892 0.1071 0.3825
0.3149 0.3149 0.2887 0.2632 0.2078 0.1959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.81251095
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406626.34005705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.16597941
PAW double counting = 61582.18563007 -59957.44194174
entropy T*S EENTRO = -0.01491863
eigenvalues EBANDS = -2228.36355931
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.81865536 eV
energy without entropy = -408.80373673 energy(sigma->0) = -408.81368248
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13073
total energy-change (2. order) :-0.2981886E+01 (-0.1683725E+00)
number of electron 674.0000011 magnetization 19.7284218
augmentation part 200.0075382 magnetization 14.7305723
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.242425 electrons x Angstroem
Tr[quadrupol] -14247.546871
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001719 eV
added-field ion interaction -10.618086 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59077E+00 rms(broyden)= 0.59075E+00
rms(prec ) = 0.60413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1250
8.8001 2.1569 1.4766 1.4766 0.9017 0.7184 0.7184 0.6035 0.1071 0.3901
0.3175 0.3175 0.2729 0.2729 0.2070 0.2025 0.1844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.03257749
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406604.64268753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.51395438
PAW double counting = 61565.20551523 -59940.82463879
entropy T*S EENTRO = -0.02830459
eigenvalues EBANDS = -2254.23465833
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.80054121 eV
energy without entropy = -411.77223662 energy(sigma->0) = -411.79110635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10663
total energy-change (2. order) :-0.1686270E+01 (-0.1686570E-01)
number of electron 674.0000011 magnetization 18.7746425
augmentation part 200.0077577 magnetization 14.7947890
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.228161 electrons x Angstroem
Tr[quadrupol] -14247.444240
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001523 eV
added-field ion interaction -8.631842 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56669E+00 rms(broyden)= 0.56668E+00
rms(prec ) = 0.57607E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0763
8.9365 2.1635 1.4872 1.4872 0.8942 0.7204 0.7204 0.6058 0.3865 0.3170
0.3170 0.1071 0.2703 0.2703 0.2075 0.1974 0.1429 0.1429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.01901783
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406590.90350283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.79554246
PAW double counting = 61549.43839100 -59925.18983739
entropy T*S EENTRO = -0.02037656
eigenvalues EBANDS = -2269.80374653
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.48681108 eV
energy without entropy = -413.46643453 energy(sigma->0) = -413.48001890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10338
total energy-change (2. order) :-0.5980828E+00 (-0.4761375E-02)
number of electron 674.0000011 magnetization 17.2422805
augmentation part 200.0194096 magnetization 13.6832932
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.226478 electrons x Angstroem
Tr[quadrupol] -14247.308397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001501 eV
added-field ion interaction -8.568161 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55948E+00 rms(broyden)= 0.55948E+00
rms(prec ) = 0.57042E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0844
9.4047 2.1805 1.5023 1.5023 0.8998 0.7248 0.7248 0.6059 0.4047 0.4047
0.1071 0.3856 0.3153 0.3153 0.2862 0.2639 0.2078 0.1962 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.08272200
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406584.23252324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.18780783
PAW double counting = 61535.61070527 -59911.35524761
entropy T*S EENTRO = -0.01616206
eigenvalues EBANDS = -2276.53989706
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.08489393 eV
energy without entropy = -414.06873187 energy(sigma->0) = -414.07950658
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10929
total energy-change (2. order) :-0.3343708E+00 (-0.5354127E-02)
number of electron 674.0000011 magnetization 13.5002753
augmentation part 200.0229791 magnetization 10.5665263
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.223261 electrons x Angstroem
Tr[quadrupol] -14247.139334
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001458 eV
added-field ion interaction -8.446479 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55959E+00 rms(broyden)= 0.55959E+00
rms(prec ) = 0.57318E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1556
10.6985 2.1916 1.5260 1.5260 0.9369 0.8221 0.8221 0.7185 0.7185 0.6034
0.4055 0.1071 0.3174 0.3174 0.2901 0.2901 0.2514 0.2079 0.1949 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.20444565
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406575.50507567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.84171475
PAW double counting = 61517.51221408 -59893.25656685
entropy T*S EENTRO = -0.00776492
eigenvalues EBANDS = -2285.38593268
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.41926470 eV
energy without entropy = -414.41149978 energy(sigma->0) = -414.41667639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12375
total energy-change (2. order) :-0.5352579E+00 (-0.1793599E-01)
number of electron 674.0000011 magnetization 9.4785711
augmentation part 200.0402323 magnetization 7.6055527
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.205364 electrons x Angstroem
Tr[quadrupol] -14246.754165
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001234 eV
added-field ion interaction -7.769392 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48009E+00 rms(broyden)= 0.48009E+00
rms(prec ) = 0.49375E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2715
12.9571 2.1382 1.6346 1.6346 1.1961 1.1961 0.8886 0.7080 0.7080 0.5614
0.5614 0.1071 0.3729 0.3130 0.3130 0.3283 0.2586 0.2564 0.2079 0.1951
0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.88175697
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406555.94172501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.22369309
PAW double counting = 61491.33959436 -59867.20691435
entropy T*S EENTRO = 0.01282302
eigenvalues EBANDS = -2305.44145163
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.95452262 eV
energy without entropy = -414.96734564 energy(sigma->0) = -414.95879696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12006
total energy-change (2. order) :-0.4906964E+00 (-0.1105915E-01)
number of electron 674.0000011 magnetization 7.3603685
augmentation part 200.0479278 magnetization 5.9812762
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.158062 electrons x Angstroem
Tr[quadrupol] -14246.158187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000731 eV
added-field ion interaction -4.565033 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37679E+00 rms(broyden)= 0.37678E+00
rms(prec ) = 0.39183E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3155
14.4835 2.0870 1.8799 1.8799 1.1539 1.1539 0.7136 0.7136 0.7425 0.6125
0.6125 0.4535 0.1071 0.3633 0.3136 0.3136 0.2881 0.2618 0.2398 0.2079
0.1951 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.08661904
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406529.59065020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.57720522
PAW double counting = 61499.68317925 -59875.87676247
entropy T*S EENTRO = 0.01180258
eigenvalues EBANDS = -2334.51431337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.44521902 eV
energy without entropy = -415.45702160 energy(sigma->0) = -415.44915321
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11062
total energy-change (2. order) :-0.6043577E-01 (-0.4991136E-02)
number of electron 674.0000011 magnetization 5.6930414
augmentation part 200.0653744 magnetization 4.5930395
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.130956 electrons x Angstroem
Tr[quadrupol] -14245.562706
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000502 eV
added-field ion interaction -3.391451 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31553E+00 rms(broyden)= 0.31552E+00
rms(prec ) = 0.33226E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3921
16.6148 2.0134 2.0134 1.9953 1.1944 1.1944 0.8188 0.8188 0.7179 0.7179
0.6542 0.5722 0.1071 0.3789 0.3142 0.3142 0.3051 0.2663 0.2522 0.2079
0.1952 0.1857 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.26043041
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406506.66349534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.32790229
PAW double counting = 61529.52617862 -59906.17005308
entropy T*S EENTRO = 0.00684844
eigenvalues EBANDS = -2357.97116706
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.50565479 eV
energy without entropy = -415.51250323 energy(sigma->0) = -415.50793760
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10802
total energy-change (2. order) :-0.3602490E+00 (-0.4262874E-02)
number of electron 674.0000011 magnetization 4.7028584
augmentation part 200.1103151 magnetization 3.8626329
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.110096 electrons x Angstroem
Tr[quadrupol] -14244.795923
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000355 eV
added-field ion interaction -2.194264 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21617E+00 rms(broyden)= 0.21616E+00
rms(prec ) = 0.23367E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5095
19.5808 2.0382 2.0382 1.8613 1.5386 1.5386 0.9250 0.9250 0.7010 0.7010
0.6395 0.6395 0.4382 0.1071 0.3610 0.3139 0.3139 0.3132 0.2602 0.2531
0.2079 0.1951 0.1657 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.45776489
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406475.62228369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.69981291
PAW double counting = 61584.04450763 -59961.45818695
entropy T*S EENTRO = 0.00540391
eigenvalues EBANDS = -2389.17062341
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.86590377 eV
energy without entropy = -415.87130768 energy(sigma->0) = -415.86770508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10674
total energy-change (2. order) :-0.6789156E+00 (-0.4011389E-02)
number of electron 674.0000011 magnetization 4.4349433
augmentation part 200.1866188 magnetization 3.6945875
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.093257 electrons x Angstroem
Tr[quadrupol] -14243.910208
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000254 eV
added-field ion interaction -1.023925 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15772E+00 rms(broyden)= 0.15772E+00
rms(prec ) = 0.17741E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5541
20.9929 2.2630 2.2630 1.7887 1.7887 1.5896 0.9223 0.9223 0.7005 0.7005
0.6705 0.6705 0.5737 0.1071 0.3892 0.3140 0.3140 0.3251 0.3032 0.2615
0.2511 0.2079 0.1951 0.1658 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.62820377
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406440.05005177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.74917116
PAW double counting = 61641.08120375 -60019.31969956
entropy T*S EENTRO = 0.00462731
eigenvalues EBANDS = -2424.81597496
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.54481936 eV
energy without entropy = -416.54944667 energy(sigma->0) = -416.54636180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10391
total energy-change (2. order) :-0.3557640E+00 (-0.2059150E-02)
number of electron 674.0000011 magnetization 3.8541901
augmentation part 200.2108790 magnetization 3.1424295
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.046923 electrons x Angstroem
Tr[quadrupol] -14243.299481
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000064 eV
added-field ion interaction -2.195198 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12925E+00 rms(broyden)= 0.12925E+00
rms(prec ) = 0.13558E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5521
21.7581 2.3295 2.3295 1.9420 1.9420 1.4332 0.9343 0.9343 0.7064 0.7064
0.7111 0.7111 0.5842 0.4156 0.1071 0.3513 0.3139 0.3139 0.3076 0.2696
0.2597 0.2529 0.2079 0.1951 0.1658 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.45712050
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406422.54875268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.28600118
PAW double counting = 61660.78139325 -60039.26447610
entropy T*S EENTRO = 0.00418733
eigenvalues EBANDS = -2440.79375780
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90058338 eV
energy without entropy = -416.90477071 energy(sigma->0) = -416.90197916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10410
total energy-change (2. order) :-0.1820227E+00 (-0.1134889E-02)
number of electron 674.0000011 magnetization 3.1789676
augmentation part 200.2239743 magnetization 2.5948660
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.013256 electrons x Angstroem
Tr[quadrupol] -14242.907787
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.817893 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10693E+00 rms(broyden)= 0.10693E+00
rms(prec ) = 0.11347E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5375
22.3421 2.3738 2.3738 1.9518 1.9518 1.4095 0.9607 0.9607 0.7129 0.7129
0.7452 0.7452 0.5717 0.4913 0.1071 0.3815 0.3142 0.3142 0.3151 0.3080
0.2607 0.2538 0.2079 0.1951 0.2148 0.1658 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.83448476
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406407.94180677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.01057364
PAW double counting = 61674.28597117 -60052.96952915
entropy T*S EENTRO = 0.00329892
eigenvalues EBANDS = -2456.48329956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08260605 eV
energy without entropy = -417.08590497 energy(sigma->0) = -417.08370569
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10442
total energy-change (2. order) :-0.8735473E-01 (-0.7048237E-03)
number of electron 674.0000011 magnetization 2.0513984
augmentation part 200.2352801 magnetization 1.6025795
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.000188 electrons x Angstroem
Tr[quadrupol] -14242.568466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012721 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87334E-01 rms(broyden)= 0.87332E-01
rms(prec ) = 0.90558E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5339
22.9391 2.5887 2.5887 1.7894 1.7894 1.4080 1.0634 1.0634 0.8091 0.8091
0.7093 0.7093 0.5884 0.5884 0.4143 0.1071 0.3139 0.3139 0.3405 0.3095
0.2802 0.2618 0.2508 0.2079 0.1951 0.1658 0.1702 0.1755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66510380
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406396.50505013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.85137693
PAW double counting = 61679.71167590 -60058.51670850
entropy T*S EENTRO = 0.00129892
eigenvalues EBANDS = -2468.55535863
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.16996078 eV
energy without entropy = -417.17125971 energy(sigma->0) = -417.17039376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11067
total energy-change (2. order) :-0.9410157E-01 (-0.1001297E-02)
number of electron 674.0000011 magnetization 1.3687155
augmentation part 200.2432909 magnetization 1.1601006
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.000491 electrons x Angstroem
Tr[quadrupol] -14242.016776
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.033204 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89942E-01 rms(broyden)= 0.89939E-01
rms(prec ) = 0.10179E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5070
23.0955 2.6247 2.6247 1.6847 1.6847 1.4753 1.1581 1.1581 0.8144 0.8144
0.7070 0.7070 0.6452 0.5253 0.5253 0.1071 0.3623 0.3623 0.3138 0.3138
0.3098 0.2680 0.2600 0.2527 0.2079 0.1951 0.1715 0.1659 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.61917933
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406379.22979931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.67537726
PAW double counting = 61678.08720895 -60056.93172405
entropy T*S EENTRO = -0.00079228
eigenvalues EBANDS = -2485.66121318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.26406236 eV
energy without entropy = -417.26327007 energy(sigma->0) = -417.26379826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11087
total energy-change (2. order) :-0.4547053E-01 (-0.8880921E-03)
number of electron 674.0000011 magnetization 0.6083470
augmentation part 200.2385056 magnetization 0.5393186
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.001969 electrons x Angstroem
Tr[quadrupol] -14241.621165
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.133253 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57535E-01 rms(broyden)= 0.57533E-01
rms(prec ) = 0.62006E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5159
23.5440 2.7341 2.7341 1.9455 1.5115 1.3987 1.3987 1.0854 1.0854 0.7077
0.7077 0.7788 0.7788 0.6040 0.6040 0.4497 0.1071 0.3677 0.3138 0.3138
0.3259 0.3055 0.2627 0.2548 0.2504 0.2079 0.1951 0.1716 0.1659 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.51912992
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406367.83700692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.62543887
PAW double counting = 61662.46802344 -60041.07698490
entropy T*S EENTRO = -0.00068928
eigenvalues EBANDS = -2497.18514496
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30953288 eV
energy without entropy = -417.30884361 energy(sigma->0) = -417.30930312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11541
total energy-change (2. order) :-0.1376235E+00 (-0.1205291E-02)
number of electron 674.0000011 magnetization -0.1731635
augmentation part 200.2337428 magnetization -0.0922848
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.000012 electrons x Angstroem
Tr[quadrupol] -14241.204595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000750 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55485E-01 rms(broyden)= 0.55482E-01
rms(prec ) = 0.60074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5262
23.9989 2.8496 2.8496 2.1150 1.6907 1.5768 1.5768 1.0799 1.0799 0.8118
0.8118 0.7090 0.7090 0.6285 0.5266 0.5266 0.1071 0.3945 0.3619 0.3140
0.3140 0.3056 0.3056 0.2598 0.2508 0.2508 0.2079 0.1951 0.1715 0.1659
0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65163274
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406354.95107773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.48551660
PAW double counting = 61650.56643141 -60028.96964241
entropy T*S EENTRO = -0.00074123
eigenvalues EBANDS = -2510.40697675
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44715643 eV
energy without entropy = -417.44641520 energy(sigma->0) = -417.44690936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11822
total energy-change (2. order) :-0.1034394E+00 (-0.1368190E-02)
number of electron 674.0000011 magnetization -0.4951675
augmentation part 200.2329570 magnetization -0.2691900
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.010472 electrons x Angstroem
Tr[quadrupol] -14240.766229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.614903 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67868E-01 rms(broyden)= 0.67867E-01
rms(prec ) = 0.73566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5238
24.2309 3.8160 2.2596 2.2596 1.7499 1.6263 1.6263 1.1286 1.1286 0.8333
0.8333 0.7085 0.7085 0.6196 0.5728 0.5728 0.4454 0.1071 0.3669 0.3139
0.3139 0.3261 0.3111 0.2604 0.2578 0.2528 0.2079 0.1951 0.2247 0.1715
0.1659 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.03747741
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406341.67451424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36280032
PAW double counting = 61648.15852411 -60026.48039321
entropy T*S EENTRO = -0.00011513
eigenvalues EBANDS = -2523.13207607
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55059587 eV
energy without entropy = -417.55048075 energy(sigma->0) = -417.55055750
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11264
total energy-change (2. order) :-0.5435352E-01 (-0.6213443E-03)
number of electron 674.0000011 magnetization -0.5294341
augmentation part 200.2324816 magnetization -0.2549683
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.020681 electrons x Angstroem
Tr[quadrupol] -14240.521734
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction -1.152624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57571E-01 rms(broyden)= 0.57570E-01
rms(prec ) = 0.60426E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5373
24.3602 4.9637 2.3186 2.3186 1.6833 1.4766 1.4766 1.3302 1.3302 0.8862
0.8862 0.7070 0.7070 0.6514 0.6514 0.5341 0.5226 0.1071 0.3767 0.3642
0.3139 0.3139 0.3035 0.3035 0.2608 0.2508 0.2508 0.2079 0.1951 0.1659
0.1666 0.1714 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.49974627
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406334.65731049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29863547
PAW double counting = 61649.02797691 -60027.32363815
entropy T*S EENTRO = 0.00026410
eigenvalues EBANDS = -2529.62832444
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.60494939 eV
energy without entropy = -417.60521349 energy(sigma->0) = -417.60503743
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11707
total energy-change (2. order) :-0.7452137E-01 (-0.7834412E-03)
number of electron 674.0000011 magnetization -0.3372494
augmentation part 200.2308741 magnetization -0.0852521
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.037490 electrons x Angstroem
Tr[quadrupol] -14240.308256
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction -1.977608 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42572E-01 rms(broyden)= 0.42571E-01
rms(prec ) = 0.43585E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5287
24.3331 5.4829 2.4517 2.4517 1.5737 1.4121 1.4121 1.4314 1.4314 0.9130
0.9130 0.7068 0.7068 0.6916 0.6916 0.5518 0.4656 0.4656 0.1071 0.3769
0.3472 0.3139 0.3139 0.3072 0.2888 0.2609 0.2519 0.2478 0.2079 0.1951
0.1716 0.1676 0.1661 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.67473369
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406329.19517597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23105845
PAW double counting = 61650.24487499 -60028.49994813
entropy T*S EENTRO = 0.00022449
eigenvalues EBANDS = -2534.31293921
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67947076 eV
energy without entropy = -417.67969525 energy(sigma->0) = -417.67954559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11249
total energy-change (2. order) :-0.3363037E-01 (-0.3506158E-03)
number of electron 674.0000011 magnetization -0.2099884
augmentation part 200.2278629 magnetization -0.0261955
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.052068 electrons x Angstroem
Tr[quadrupol] -14240.226582
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000079 eV
added-field ion interaction -2.591277 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27089E-01 rms(broyden)= 0.27088E-01
rms(prec ) = 0.27522E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5383
24.4107 6.1445 2.5774 2.5774 1.4277 1.4277 1.5352 1.4711 1.4711 0.9039
0.9039 0.8289 0.8289 0.7080 0.7080 0.6053 0.5430 0.5430 0.1071 0.3900
0.3715 0.3139 0.3139 0.3117 0.3117 0.2716 0.2610 0.2511 0.2468 0.2079
0.1951 0.1716 0.1673 0.1658 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.06102733
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406327.58161157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21598297
PAW double counting = 61650.38221698 -60028.59613270
entropy T*S EENTRO = 0.00004210
eigenvalues EBANDS = -2535.37232718
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71310113 eV
energy without entropy = -417.71314324 energy(sigma->0) = -417.71311517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11603
total energy-change (2. order) :-0.5760640E-01 (-0.4099187E-03)
number of electron 674.0000011 magnetization -0.2168046
augmentation part 200.2266710 magnetization -0.0945978
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.067757 electrons x Angstroem
Tr[quadrupol] -14240.143663
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000134 eV
added-field ion interaction -3.169903 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22846E-01 rms(broyden)= 0.22845E-01
rms(prec ) = 0.23865E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5629
24.5171 7.2818 2.6412 2.6412 1.5955 1.5666 1.5666 1.4713 1.4713 0.9477
0.9477 0.8204 0.8204 0.7077 0.7077 0.6313 0.6313 0.5958 0.5047 0.1071
0.3856 0.3595 0.3139 0.3139 0.3089 0.3089 0.2686 0.2606 0.2520 0.2461
0.2079 0.1951 0.1716 0.1673 0.1659 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.48234615
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406325.77160701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16972338
PAW double counting = 61650.80231476 -60029.00600412
entropy T*S EENTRO = -0.00019036
eigenvalues EBANDS = -2536.62499127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77070754 eV
energy without entropy = -417.77051718 energy(sigma->0) = -417.77064408
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11207
total energy-change (2. order) :-0.5986814E-01 (-0.1978327E-03)
number of electron 674.0000011 magnetization -0.1467448
augmentation part 200.2286185 magnetization -0.0445661
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.077166 electrons x Angstroem
Tr[quadrupol] -14240.067165
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000174 eV
added-field ion interaction -3.379824 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17116E-01 rms(broyden)= 0.17116E-01
rms(prec ) = 0.18329E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6007
24.4987 8.9859 2.7780 2.7780 1.9023 1.5476 1.5476 1.5109 1.5109 1.0329
1.0329 0.7075 0.7075 0.8219 0.8219 0.7850 0.6393 0.5392 0.5392 0.1071
0.3935 0.3684 0.3139 0.3139 0.3336 0.3051 0.3051 0.2661 0.2601 0.2518
0.2461 0.2079 0.1951 0.1716 0.1673 0.1659 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.27238461
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406323.38835080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10098506
PAW double counting = 61654.52758762 -60032.79325081
entropy T*S EENTRO = -0.00023003
eigenvalues EBANDS = -2538.72740226
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83057568 eV
energy without entropy = -417.83034565 energy(sigma->0) = -417.83049900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11601
total energy-change (2. order) :-0.9457896E-01 (-0.2171801E-03)
number of electron 674.0000011 magnetization -0.0675147
augmentation part 200.2303435 magnetization -0.0033969
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.087007 electrons x Angstroem
Tr[quadrupol] -14240.014039
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000221 eV
added-field ion interaction -3.551284 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11763E-01 rms(broyden)= 0.11762E-01
rms(prec ) = 0.12345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6155
24.3855 10.2095 2.8659 2.8659 2.1033 1.5698 1.5698 1.5267 1.5267 1.0637
1.0637 0.8787 0.8081 0.8081 0.7074 0.7074 0.6388 0.5679 0.5679 0.4728
0.1071 0.3823 0.3658 0.3139 0.3139 0.3116 0.3116 0.2816 0.2628 0.2570
0.2530 0.2454 0.2079 0.1951 0.1716 0.1673 0.1659 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.10087819
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406321.82820389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00553628
PAW double counting = 61657.59563850 -60035.91255318
entropy T*S EENTRO = -0.00035923
eigenvalues EBANDS = -2540.06379225
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92515464 eV
energy without entropy = -417.92479542 energy(sigma->0) = -417.92503490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10904
total energy-change (2. order) :-0.2976042E-01 (-0.5820773E-04)
number of electron 674.0000011 magnetization -0.0467506
augmentation part 200.2306726 magnetization -0.0117965
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.093711 electrons x Angstroem
Tr[quadrupol] -14240.022126
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000257 eV
added-field ion interaction -3.545312 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83491E-02 rms(broyden)= 0.83486E-02
rms(prec ) = 0.93451E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6248
24.3410 11.1711 2.9749 2.9749 2.2976 1.5735 1.5735 1.5425 1.5425 1.0928
1.0928 0.9243 0.8325 0.8325 0.7074 0.7074 0.6406 0.5683 0.5683 0.5695
0.1071 0.4013 0.3667 0.3599 0.3139 0.3139 0.3092 0.3092 0.2079 0.1951
0.2712 0.2607 0.2542 0.2458 0.2507 0.1716 0.1673 0.1659 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.10681462
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406321.99008156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98132246
PAW double counting = 61657.81492418 -60036.13881132
entropy T*S EENTRO = -0.00031600
eigenvalues EBANDS = -2539.90646837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.95491506 eV
energy without entropy = -417.95459906 energy(sigma->0) = -417.95480973
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10395
total energy-change (2. order) :-0.6623386E-02 (-0.2242817E-04)
number of electron 674.0000011 magnetization -0.0341684
augmentation part 200.2319481 magnetization -0.0110289
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.099640 electrons x Angstroem
Tr[quadrupol] -14240.031332
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000290 eV
added-field ion interaction -3.472310 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45773E-02 rms(broyden)= 0.45768E-02
rms(prec ) = 0.49828E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6158
24.2975 11.6235 2.9552 2.9552 2.3267 1.5613 1.5613 1.6290 1.6290 1.0865
1.0865 0.9914 0.8569 0.8569 0.7074 0.7074 0.7232 0.6000 0.6000 0.5501
0.5501 0.1071 0.3848 0.3714 0.3139 0.3139 0.3279 0.3051 0.3051 0.2079
0.1951 0.2689 0.2607 0.2510 0.2489 0.2437 0.1716 0.1673 0.1659 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.17978251
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406322.03511805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97295070
PAW double counting = 61658.69941461 -60037.04900992
entropy T*S EENTRO = -0.00042354
eigenvalues EBANDS = -2539.90683571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96153845 eV
energy without entropy = -417.96111491 energy(sigma->0) = -417.96139727
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8721
total energy-change (2. order) :-0.1313657E-02 (-0.7391744E-05)
number of electron 674.0000011 magnetization -0.0148587
augmentation part 200.2318670 magnetization 0.0027289
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.103105 electrons x Angstroem
Tr[quadrupol] -14240.052890
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000311 eV
added-field ion interaction -3.285435 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37950E-02 rms(broyden)= 0.37947E-02
rms(prec ) = 0.46893E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6009
24.2678 11.8312 2.8847 2.8847 2.1868 2.1868 1.5530 1.5530 1.3225 1.3225
1.0811 1.0811 0.8547 0.8547 0.8386 0.7075 0.7075 0.6492 0.6492 0.5460
0.5460 0.1071 0.3870 0.3870 0.3549 0.3139 0.3139 0.3122 0.3121 0.2998
0.2079 0.1951 0.2669 0.2606 0.2521 0.2469 0.2420 0.1716 0.1673 0.1659
0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.36663757
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406322.41915281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97334277
PAW double counting = 61658.52452261 -60036.87646408
entropy T*S EENTRO = -0.00040430
eigenvalues EBANDS = -2539.70903480
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96285211 eV
energy without entropy = -417.96244780 energy(sigma->0) = -417.96271734
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7950
total energy-change (2. order) :-0.4712906E-03 (-0.3503913E-05)
number of electron 674.0000011 magnetization -0.0036471
augmentation part 200.2312669 magnetization 0.0074265
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.105684 electrons x Angstroem
Tr[quadrupol] -14240.080694
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000327 eV
added-field ion interaction -3.052287 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23987E-02 rms(broyden)= 0.23984E-02
rms(prec ) = 0.27963E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5874
24.2575 11.9191 2.9541 2.9541 2.2449 2.2449 1.5396 1.5396 1.3653 1.3653
1.0406 1.0406 0.8948 0.8948 0.8712 0.7074 0.7074 0.7170 0.7170 0.5518
0.5518 0.4988 0.1071 0.3964 0.3700 0.3139 0.3139 0.3467 0.3093 0.3093
0.2860 0.2079 0.1951 0.2662 0.2608 0.2516 0.2470 0.2417 0.1716 0.1673
0.1659 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.59976960
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406323.01322211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97652474
PAW double counting = 61657.82638382 -60036.17120089
entropy T*S EENTRO = -0.00040484
eigenvalues EBANDS = -2539.35887465
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96332340 eV
energy without entropy = -417.96291856 energy(sigma->0) = -417.96318845
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7258
total energy-change (2. order) :-0.5295827E-03 (-0.1830688E-05)
number of electron 674.0000011 magnetization 0.0095238
augmentation part 200.2313975 magnetization 0.0162035
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.107566 electrons x Angstroem
Tr[quadrupol] -14240.120484
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000338 eV
added-field ion interaction -2.464776 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19339E-02 rms(broyden)= 0.19336E-02
rms(prec ) = 0.23697E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5818
24.2407 11.9873 3.0401 3.0401 2.3377 2.3377 1.5312 1.5312 1.4507 1.4507
1.3080 1.0378 1.0378 0.8282 0.8282 0.7074 0.7074 0.7797 0.6701 0.6105
0.5488 0.5488 0.1071 0.4139 0.3866 0.3666 0.3139 0.3139 0.3294 0.3063
0.3063 0.2079 0.1951 0.2765 0.2641 0.2600 0.2523 0.2463 0.2408 0.1716
0.1673 0.1659 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.18726835
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406323.38407521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97682561
PAW double counting = 61657.81833627 -60036.16740123
entropy T*S EENTRO = -0.00041292
eigenvalues EBANDS = -2539.57209478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96385298 eV
energy without entropy = -417.96344006 energy(sigma->0) = -417.96371534
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7249
total energy-change (2. order) :-0.5213854E-03 (-0.1820816E-05)
number of electron 674.0000011 magnetization 0.0156098
augmentation part 200.2315220 magnetization 0.0171750
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.112090 electrons x Angstroem
Tr[quadrupol] -14239.921578
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000368 eV
added-field ion interaction -6.581668 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32802E-02 rms(broyden)= 0.32800E-02
rms(prec ) = 0.45919E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5764
24.2264 12.0419 3.0727 3.0727 2.5575 2.5575 1.5416 1.5416 1.5012 1.5012
1.3416 1.0696 1.0696 0.8470 0.8470 0.7074 0.7074 0.7567 0.6793 0.6793
0.5571 0.5571 0.5238 0.1071 0.3868 0.3868 0.3139 0.3139 0.3485 0.3262
0.3075 0.3075 0.2079 0.1951 0.2724 0.2631 0.2595 0.2521 0.2466 0.2405
0.1716 0.1673 0.1659 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.07034742
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406323.91651729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97745209
PAW double counting = 61657.75382409 -60036.10775192
entropy T*S EENTRO = -0.00042645
eigenvalues EBANDS = -2534.91900323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96437437 eV
energy without entropy = -417.96394791 energy(sigma->0) = -417.96423222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6695
total energy-change (2. order) :-0.1985075E-03 (-0.7602857E-06)
number of electron 674.0000011 magnetization 0.0129171
augmentation part 200.2313106 magnetization 0.0123226
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.115817 electrons x Angstroem
Tr[quadrupol] -14239.821560
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000392 eV
added-field ion interaction -8.873813 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30819E-02 rms(broyden)= 0.30818E-02
rms(prec ) = 0.45145E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6101
24.1515 12.0592 3.8220 2.4180 2.1117 2.1117 1.5402 1.5402 1.3771 1.3771
0.9148 0.9148 0.8817 0.7172 0.7172 0.6183 0.6183 0.5413 0.5413 0.0905
0.4065 0.4065 0.3583 0.3583 0.3225 0.1716 0.1673 0.1659 0.1659 0.1951
0.2087 0.3044 0.2966 0.2777 0.2729 0.2407 0.2473 0.2528 0.2604 0.2589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.77817785
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406324.28655948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97903874
PAW double counting = 61657.38385786 -60035.73401388
entropy T*S EENTRO = -0.00041560
eigenvalues EBANDS = -2532.26235930
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96457287 eV
energy without entropy = -417.96415727 energy(sigma->0) = -417.96443434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6553
total energy-change (2. order) :-0.2667312E-03 (-0.6190648E-06)
number of electron 674.0000011 magnetization 0.0101608
augmentation part 200.2315037 magnetization 0.0095802
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.116599 electrons x Angstroem
Tr[quadrupol] -14239.790585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000398 eV
added-field ion interaction -9.629545 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16381E-02 rms(broyden)= 0.16379E-02
rms(prec ) = 0.21980E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5935
24.1475 12.0551 3.9194 2.4876 2.2061 2.2061 1.5340 1.5340 1.4192 1.4192
0.9395 0.9395 0.9146 0.7202 0.7202 0.6067 0.6067 0.5647 0.5152 0.5152
0.0733 0.3975 0.3975 0.3527 0.3527 0.3201 0.1716 0.1674 0.1658 0.1660
0.1951 0.2083 0.3048 0.2956 0.2400 0.2726 0.2693 0.2595 0.2481 0.2545
0.2511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.02244031
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406324.42658006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97849825
PAW double counting = 61657.54376807 -60035.89763754
entropy T*S EENTRO = -0.00041674
eigenvalues EBANDS = -2531.36261283
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96483960 eV
energy without entropy = -417.96442287 energy(sigma->0) = -417.96470069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6215
total energy-change (2. order) :-0.3009288E-03 (-0.4377857E-06)
number of electron 674.0000011 magnetization 0.0090030
augmentation part 200.2314344 magnetization 0.0088103
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.116869 electrons x Angstroem
Tr[quadrupol] -14239.779023
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000400 eV
added-field ion interaction -10.000465 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90672E-03 rms(broyden)= 0.90616E-03
rms(prec ) = 0.11129E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5732
24.1500 12.0414 3.9492 2.5074 2.2411 2.2411 1.5267 1.5267 1.4322 1.4322
0.9542 0.9542 0.8887 0.6773 0.6773 0.6719 0.6719 0.6515 0.5577 0.5577
0.0613 0.4470 0.4061 0.3694 0.3694 0.3306 0.1716 0.1674 0.1658 0.1660
0.1950 0.2084 0.3166 0.3054 0.2900 0.2775 0.2403 0.2660 0.2598 0.2472
0.2525 0.2503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.65151863
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406324.67647938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97891631
PAW double counting = 61657.38475765 -60035.73760286
entropy T*S EENTRO = -0.00041485
eigenvalues EBANDS = -2530.74353696
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96514053 eV
energy without entropy = -417.96472568 energy(sigma->0) = -417.96500225
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5250
total energy-change (2. order) :-0.2459609E-03 (-0.2244029E-06)
number of electron 674.0000011 magnetization 0.0050554
augmentation part 200.2312575 magnetization 0.0051925
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.117024 electrons x Angstroem
Tr[quadrupol] -14239.781507
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000401 eV
added-field ion interaction -10.013788 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84815E-03 rms(broyden)= 0.84775E-03
rms(prec ) = 0.11521E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5696
24.1697 12.0148 4.0591 2.6176 2.2147 2.2147 1.5327 1.5327 1.5009 1.5009
1.0447 1.0447 0.9319 0.9319 0.7727 0.7727 0.6277 0.6277 0.5716 0.5716
0.5289 0.0630 0.4095 0.4095 0.3655 0.3655 0.1716 0.1674 0.1658 0.1659
0.1950 0.2084 0.3239 0.3155 0.3051 0.2913 0.2743 0.2397 0.2470 0.2470
0.2529 0.2595 0.2652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.63819481
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406324.87632501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97947731
PAW double counting = 61657.23250157 -60035.58386197
entropy T*S EENTRO = -0.00041378
eigenvalues EBANDS = -2530.53266037
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96538649 eV
energy without entropy = -417.96497271 energy(sigma->0) = -417.96524857
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4851
total energy-change (2. order) :-0.3149854E-03 (-0.1703993E-06)
number of electron 674.0000011 magnetization -0.0000187
augmentation part 200.2311765 magnetization 0.0009433
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.117044 electrons x Angstroem
Tr[quadrupol] -14239.797956
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000401 eV
added-field ion interaction -9.666274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54717E-03 rms(broyden)= 0.54657E-03
rms(prec ) = 0.69415E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5686
24.1908 11.9922 4.2968 3.0041 2.1136 2.1136 2.1046 1.5152 1.5152 1.2257
1.2257 1.0880 1.0880 0.8516 0.7349 0.7349 0.7360 0.6221 0.6221 0.5467
0.5467 0.0604 0.4879 0.3997 0.3899 0.3601 0.3601 0.1716 0.1674 0.1658
0.1659 0.1950 0.2084 0.3225 0.3133 0.3051 0.2913 0.2743 0.2397 0.2469
0.2469 0.2530 0.2595 0.2652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.98570845
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406325.00753028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97965208
PAW double counting = 61657.09708716 -60035.44798639
entropy T*S EENTRO = -0.00041491
eigenvalues EBANDS = -2530.74991851
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96570148 eV
energy without entropy = -417.96528657 energy(sigma->0) = -417.96556318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4895
total energy-change (2. order) :-0.4054255E-03 (-0.1600375E-06)
number of electron 674.0000011 magnetization -0.0006882
augmentation part 200.2311593 magnetization 0.0010501
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.117178 electrons x Angstroem
Tr[quadrupol] -14239.812800
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000402 eV
added-field ion interaction -9.327746 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42111E-03 rms(broyden)= 0.42031E-03
rms(prec ) = 0.43669E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5622
21.3173 11.7761 4.3821 2.8222 2.3137 2.0315 1.6710 1.6710 1.4557 1.2966
0.9653 0.8375 0.8375 0.7390 0.6047 0.6047 0.0546 0.5571 0.5571 0.5255
0.4329 0.3939 0.3690 0.3690 0.3401 0.1952 0.1715 0.1659 0.1659 0.1672
0.3119 0.3061 0.3008 0.2356 0.2751 0.2646 0.2590 0.2448 0.2490 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.32423551
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406325.11569680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97954593
PAW double counting = 61657.02610505 -60035.37768549
entropy T*S EENTRO = -0.00041376
eigenvalues EBANDS = -2530.97989829
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96610691 eV
energy without entropy = -417.96569314 energy(sigma->0) = -417.96596898
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4024
total energy-change (2. order) :-0.3689254E-03 (-0.1180245E-06)
number of electron 674.0000011 magnetization 0.0009834
augmentation part 200.2311699 magnetization 0.0024325
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.116929 electrons x Angstroem
Tr[quadrupol] -14239.845877
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000400 eV
added-field ion interaction -8.610186 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53639E-03 rms(broyden)= 0.53577E-03
rms(prec ) = 0.68212E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5578
21.3223 11.8172 4.4916 3.0858 2.2980 2.1926 1.6927 1.6927 1.4403 1.4403
0.9389 0.9192 0.9192 0.7389 0.6399 0.6399 0.0576 0.5586 0.5586 0.5307
0.4754 0.4088 0.3904 0.3713 0.1951 0.1715 0.1673 0.1658 0.1658 0.3536
0.3365 0.3058 0.3058 0.3054 0.2350 0.2748 0.2646 0.2581 0.2448 0.2478
0.2499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.04179682
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406325.21640412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97942564
PAW double counting = 61657.09141262 -60035.44418375
entropy T*S EENTRO = -0.00041398
eigenvalues EBANDS = -2531.59580999
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96647583 eV
energy without entropy = -417.96606185 energy(sigma->0) = -417.96633784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3905
total energy-change (2. order) :-0.2374436E-03 (-0.9430470E-07)
number of electron 674.0000011 magnetization 0.0010045
augmentation part 200.2311165 magnetization 0.0017009
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.116868 electrons x Angstroem
Tr[quadrupol] -14239.879119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000400 eV
added-field ion interaction -7.908304 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39584E-03 rms(broyden)= 0.39501E-03
rms(prec ) = 0.50864E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5576
21.2957 11.8188 4.8696 3.3140 2.2873 2.2873 1.7008 1.7008 1.4950 1.4950
0.9912 0.9912 0.9065 0.7999 0.6815 0.6407 0.6407 0.0569 0.5599 0.5599
0.5113 0.4327 0.4006 0.3716 0.3716 0.1952 0.1715 0.1673 0.1659 0.1658
0.3445 0.3365 0.3064 0.3064 0.3052 0.2349 0.2748 0.2646 0.2580 0.2447
0.2488 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.74368007
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406325.31373833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97956888
PAW double counting = 61657.13602189 -60035.48935269
entropy T*S EENTRO = -0.00041381
eigenvalues EBANDS = -2532.20018021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96671327 eV
energy without entropy = -417.96629946 energy(sigma->0) = -417.96657534
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3990
total energy-change (2. order) :-0.2022934E-03 (-0.9442912E-07)
number of electron 674.0000011 magnetization 0.0006063
augmentation part 200.2310863 magnetization 0.0010635
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.116619 electrons x Angstroem
Tr[quadrupol] -14239.929625
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000398 eV
added-field ion interaction -6.847571 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46765E-03 rms(broyden)= 0.46695E-03
rms(prec ) = 0.62943E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5687
21.3259 11.8063 5.4840 3.4774 2.3985 2.3106 1.6851 1.6851 1.7416 1.3865
1.3865 0.9622 0.8840 0.8840 0.7367 0.6424 0.6424 0.0540 0.5642 0.5642
0.5714 0.5149 0.4246 0.3932 0.3711 0.1952 0.1673 0.1658 0.1659 0.1716
0.3516 0.3391 0.3255 0.3026 0.3026 0.2976 0.2325 0.2748 0.2646 0.2576
0.2504 0.2441 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.80441416
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406325.37746467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97960237
PAW double counting = 61657.15207499 -60035.50567538
entropy T*S EENTRO = -0.00041480
eigenvalues EBANDS = -2533.19715319
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96691557 eV
energy without entropy = -417.96650077 energy(sigma->0) = -417.96677730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3365
total energy-change (2. order) :-0.1123189E-03 (-0.4381867E-07)
number of electron 674.0000011 magnetization -0.0007508
augmentation part 200.2310666 magnetization -0.0003674
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.116517 electrons x Angstroem
Tr[quadrupol] -14239.962770
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000397 eV
added-field ion interaction -6.146326 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26470E-03 rms(broyden)= 0.26346E-03
rms(prec ) = 0.33660E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5728
21.2719 11.7822 6.2230 3.7436 2.4489 2.3126 1.9023 1.6936 1.6936 1.3800
1.3800 0.9426 0.9426 0.8557 0.7339 0.7107 0.7107 0.5975 0.5975 0.0610
0.5494 0.5153 0.4493 0.4145 0.3876 0.3700 0.1951 0.1716 0.1673 0.1659
0.1658 0.3512 0.3387 0.3188 0.3041 0.2911 0.2911 0.2320 0.2750 0.2647
0.2568 0.2442 0.2488 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.50565953
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406325.40044403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97957719
PAW double counting = 61657.14694424 -60035.50060759
entropy T*S EENTRO = -0.00041601
eigenvalues EBANDS = -2533.87544215
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96702789 eV
energy without entropy = -417.96661188 energy(sigma->0) = -417.96688922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3504
total energy-change (2. order) :-0.9179482E-04 (-0.5595405E-07)
number of electron 674.0000011 magnetization -0.0014547
augmentation part 200.2310634 magnetization -0.0008590
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.116427 electrons x Angstroem
Tr[quadrupol] -14239.978563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000397 eV
added-field ion interaction -5.794202 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17352E-03 rms(broyden)= 0.17162E-03
rms(prec ) = 0.20174E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3051
12.0412 6.8127 6.8127 3.5653 2.3605 2.3605 1.7490 1.4552 1.1624 1.1624
1.0320 1.0320 0.8533 0.8533 0.7165 0.7165 0.6185 0.5507 0.5507 0.0624
0.4745 0.4162 0.3823 0.1715 0.1673 0.1657 0.1659 0.3549 0.3464 0.3464
0.3282 0.3099 0.2924 0.2924 0.2751 0.2638 0.2381 0.2514 0.2467 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.85778443
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406325.39793892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97946278
PAW double counting = 61657.13195359 -60035.48546582
entropy T*S EENTRO = -0.00041640
eigenvalues EBANDS = -2534.23020027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96711968 eV
energy without entropy = -417.96670328 energy(sigma->0) = -417.96698088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3094
total energy-change (2. order) :-0.5461767E-04 (-0.3303628E-07)
number of electron 674.0000011 magnetization -0.0012426
augmentation part 200.2310678 magnetization -0.0005927
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.116338 electrons x Angstroem
Tr[quadrupol] -14240.012423
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000396 eV
added-field ion interaction -5.095531 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14565E-03 rms(broyden)= 0.14339E-03
rms(prec ) = 0.16775E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3249
12.0887 7.3227 7.3227 3.5922 2.5077 2.3034 1.7504 1.6199 1.2465 1.2465
1.0534 0.9984 0.9984 0.7907 0.7907 0.7780 0.6188 0.5555 0.5555 0.0628
0.4756 0.4427 0.4167 0.3795 0.1715 0.1673 0.1658 0.1659 0.3464 0.3464
0.3284 0.2382 0.2514 0.2467 0.2467 0.2634 0.2697 0.2751 0.3110 0.3110
0.2974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.55645617
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406325.39295932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97937916
PAW double counting = 61657.11916136 -60035.47248239
entropy T*S EENTRO = -0.00041654
eigenvalues EBANDS = -2534.93401369
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96717430 eV
energy without entropy = -417.96675776 energy(sigma->0) = -417.96703545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3157
total energy-change (2. order) :-0.3262549E-04 (-0.3840798E-07)
number of electron 674.0000011 magnetization -0.0004247
augmentation part 200.2310664 magnetization 0.0000408
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.116343 electrons x Angstroem
Tr[quadrupol] -14240.046484
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000396 eV
added-field ion interaction -4.401528 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85619E-04 rms(broyden)= 0.81706E-04
rms(prec ) = 0.97552E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3296
12.1207 7.5657 7.5657 3.6022 2.5972 2.2882 1.9891 1.6248 1.2940 1.2033
1.2033 0.9803 0.9803 0.8200 0.8200 0.7608 0.6104 0.6104 0.5461 0.5461
0.0710 0.4776 0.4211 0.3943 0.3750 0.1715 0.1673 0.1658 0.1659 0.3466
0.3399 0.3310 0.3040 0.3040 0.3053 0.2751 0.2636 0.2387 0.2562 0.2508
0.2461 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.25045871
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406325.38882465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97933753
PAW double counting = 61657.11124310 -60035.46439279
entropy T*S EENTRO = -0.00041638
eigenvalues EBANDS = -2535.63231337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96720692 eV
energy without entropy = -417.96679054 energy(sigma->0) = -417.96706813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2659
total energy-change (2. order) :-0.1119518E-04 (-0.1396222E-07)
number of electron 674.0000011 magnetization -0.0004834
augmentation part 200.2310557 magnetization -0.0002691
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.116348 electrons x Angstroem
Tr[quadrupol] -14240.081224
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000396 eV
added-field ion interaction -3.707411 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73556E-04 rms(broyden)= 0.68973E-04
rms(prec ) = 0.92542E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3352
12.2733 8.4095 7.4305 3.6204 2.6184 2.2885 2.0482 1.6757 1.4185 1.1395
1.1395 0.9878 0.9878 0.8630 0.8630 0.7630 0.6006 0.6006 0.6497 0.6178
0.0713 0.4787 0.4333 0.4058 0.1716 0.1673 0.1658 0.1659 0.3752 0.3469
0.3349 0.3349 0.3172 0.3172 0.3011 0.2281 0.2838 0.2751 0.2636 0.2388
0.2505 0.2469 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.94457605
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406325.38780874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97934362
PAW double counting = 61657.11494770 -60035.46799153
entropy T*S EENTRO = -0.00041704
eigenvalues EBANDS = -2536.32756913
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96721812 eV
energy without entropy = -417.96680108 energy(sigma->0) = -417.96707911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2538
total energy-change (2. order) :-0.6406946E-05 (-0.1226316E-07)
number of electron 674.0000011 magnetization -0.0004834
augmentation part 200.2310557 magnetization -0.0002691
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.116314 electrons x Angstroem
Tr[quadrupol] -14240.098646
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000396 eV
added-field ion interaction -3.359310 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.29267775
Ewald energy TEWEN = 356415.22706762
-Hartree energ DENC = -406325.38117071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97930818
PAW double counting = 61657.11554871 -60035.46857866
entropy T*S EENTRO = -0.00041587
eigenvalues EBANDS = -2536.68229486
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96722453 eV
energy without entropy = -417.96680865 energy(sigma->0) = -417.96708590
--------------------------------------------------------------------------------------------------------
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 -73.8378 2 -73.8405 3 -73.8498 4 -73.8559 5 -73.8231
6 -73.8225 7 -73.8303 8 -73.8274 9 -73.8632 10 -73.8359
11 -73.8548 12 -73.8339 13 -73.8479 14 -73.8531 15 -73.8552
16 -73.8355 17 -74.3668 18 -74.3685 19 -74.3506 20 -74.3388
21 -74.3711 22 -74.3650 23 -74.3502 24 -74.3660 25 -74.3369
26 -74.3627 27 -74.3601 28 -74.3676 29 -74.3746 30 -74.3754
31 -74.3696 32 -74.3369 33 -74.3644 34 -74.3550 35 -74.3646
36 -74.3659 37 -74.3655 38 -74.3552 39 -74.3592 40 -74.3685
41 -74.3384 42 -74.3523 43 -74.3485 44 -74.3371 45 -74.3302
46 -74.3559 47 -74.3767 48 -74.3571 49 -73.8422 50 -73.8607
51 -73.8637 52 -73.8735 53 -74.2106 54 -73.8190 55 -73.8519
56 -73.8680 57 -73.8744 58 -73.8493 59 -73.8548 60 -73.8421
61 -73.8710 62 -73.8386 63 -73.8175 64 -73.8676 65 -40.1102
66 -39.8117 67 -39.5052 68 -40.7831 69 -76.9256 70 -77.1636
71 -76.9581 72 -76.0263 73 -95.0778
E-fermi : -0.1974 XC(G=0): -5.1123 alpha+bet : -5.3888
Fermi energy: -0.1974124613
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5899 1.00000
2 -21.5681 1.00000
3 -21.0974 1.00000
4 -20.6969 1.00000
5 -12.6231 1.00000
6 -9.7866 1.00000
7 -9.7538 1.00000
8 -9.4100 1.00000
9 -8.4415 1.00000
10 -7.9717 1.00000
11 -7.9467 1.00000
12 -7.9447 1.00000
13 -7.9417 1.00000
14 -7.9391 1.00000
15 -7.9368 1.00000
16 -7.7617 1.00000
17 -7.3134 1.00000
18 -7.2639 1.00000
19 -7.1970 1.00000
20 -7.0181 1.00000
21 -7.0143 1.00000
22 -7.0091 1.00000
23 -6.9492 1.00000
24 -6.8729 1.00000
25 -6.8703 1.00000
26 -6.8689 1.00000
27 -6.8591 1.00000
28 -6.8571 1.00000
29 -6.8531 1.00000
30 -6.8511 1.00000
31 -6.8436 1.00000
32 -6.6385 1.00000
33 -6.4079 1.00000
34 -6.4056 1.00000
35 -6.3906 1.00000
36 -6.1189 1.00000
37 -6.1161 1.00000
38 -6.1115 1.00000
39 -6.1098 1.00000
40 -6.1072 1.00000
41 -6.1051 1.00000
42 -6.1036 1.00000
43 -6.1010 1.00000
44 -6.0983 1.00000
45 -6.0941 1.00000
46 -6.0913 1.00000
47 -6.0888 1.00000
48 -6.0882 1.00000
49 -6.0833 1.00000
50 -6.0798 1.00000
51 -6.0136 1.00000
52 -6.0097 1.00000
53 -6.0054 1.00000
54 -5.9451 1.00000
55 -5.9402 1.00000
56 -5.9331 1.00000
57 -5.9322 1.00000
58 -5.9288 1.00000
59 -5.9184 1.00000
60 -5.7701 1.00000
61 -5.7641 1.00000
62 -5.7573 1.00000
63 -5.7491 1.00000
64 -5.7397 1.00000
65 -5.7297 1.00000
66 -5.6273 1.00000
67 -5.6233 1.00000
68 -5.6189 1.00000
69 -5.6170 1.00000
70 -5.6099 1.00000
71 -5.6075 1.00000
72 -5.5371 1.00000
73 -5.2877 1.00000
74 -5.2740 1.00000
75 -5.2706 1.00000
76 -5.2697 1.00000
77 -5.2653 1.00000
78 -5.2597 1.00000
79 -5.2071 1.00000
80 -5.1795 1.00000
81 -5.1756 1.00000
82 -5.1309 1.00000
83 -5.1164 1.00000
84 -5.1151 1.00000
85 -5.1070 1.00000
86 -5.1027 1.00000
87 -5.0994 1.00000
88 -5.0736 1.00000
89 -5.0714 1.00000
90 -5.0675 1.00000
91 -5.0669 1.00000
92 -5.0612 1.00000
93 -5.0576 1.00000
94 -5.0524 1.00000
95 -4.7360 1.00000
96 -4.6754 1.00000
97 -4.6630 1.00000
98 -4.6624 1.00000
99 -4.6503 1.00000
100 -4.6441 1.00000
101 -4.6261 1.00000
102 -4.6103 1.00000
103 -4.6093 1.00000
104 -4.6067 1.00000
105 -4.6032 1.00000
106 -4.6002 1.00000
107 -4.5967 1.00000
108 -4.5938 1.00000
109 -4.5913 1.00000
110 -4.5891 1.00000
111 -4.5840 1.00000
112 -4.5784 1.00000
113 -4.5171 1.00000
114 -4.4698 1.00000
115 -4.4665 1.00000
116 -4.4642 1.00000
117 -4.4600 1.00000
118 -4.4560 1.00000
119 -4.3551 1.00000
120 -4.1987 1.00000
121 -4.1915 1.00000
122 -4.1888 1.00000
123 -4.1808 1.00000
124 -4.1775 1.00000
125 -4.1708 1.00000
126 -4.1677 1.00000
127 -4.1627 1.00000
128 -4.1502 1.00000
129 -4.1105 1.00000
130 -4.1002 1.00000
131 -4.0810 1.00000
132 -4.0545 1.00000
133 -4.0330 1.00000
134 -4.0222 1.00000
135 -4.0204 1.00000
136 -4.0118 1.00000
137 -4.0108 1.00000
138 -3.9994 1.00000
139 -3.9260 1.00000
140 -3.8914 1.00000
141 -3.8839 1.00000
142 -3.8826 1.00000
143 -3.8786 1.00000
144 -3.8711 1.00000
145 -3.8593 1.00000
146 -3.8512 1.00000
147 -3.8504 1.00000
148 -3.8420 1.00000
149 -3.7540 1.00000
150 -3.7385 1.00000
151 -3.7367 1.00000
152 -3.6549 1.00000
153 -3.6501 1.00000
154 -3.6475 1.00000
155 -3.6451 1.00000
156 -3.6319 1.00000
157 -3.6120 1.00000
158 -3.5458 1.00000
159 -3.5316 1.00000
160 -3.5281 1.00000
161 -3.4087 1.00000
162 -3.3983 1.00000
163 -3.3941 1.00000
164 -3.3908 1.00000
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spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.79929
E6 (eV) : -19.9965
E8 (eV) : -17.8027
% 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 391855.80935391679.46228************ -254.61889 -160.98883 118.99039
Hartree402169.18158402002.86856************ -212.36950 -138.05801 84.69878
E(xc) -2991.31415 -2991.24445 -3009.55378 -0.14206 -0.14197 0.11440
Local ************************812811.18515 464.67323 304.12691 -197.51980
n-local 304.47868 300.25026 241.60555 0.67872 1.72529 2.30875
augment 3337.43075 3339.15010 3449.02868 -0.35226 -1.42973 -0.94119
Kinetic 9876.67519 9863.81358 10143.54030 2.45941 -4.08887 -6.68595
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.77293 -39.71928 -26.91064 0.02811 0.01928 -0.00971
-------------------------------------------------------------------------------------
Total -68.14628 -67.79693 -4.54865 0.35675 1.16406 0.95567
in kB -35.30366 -35.12268 -2.35646 0.18481 0.60305 0.49509
external pressure = -24.26 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)
-----------------------------------------------------------------------------------
10.96281 6.34844 0.04217 0.001753 0.003287 -0.000010
9.57879 8.75129 0.04056 0.003593 0.000181 0.006578
8.19297 6.35116 0.06071 0.003772 -0.000450 0.007557
6.80707 8.74922 0.06169 0.003733 0.004402 0.003464
12.34734 3.94817 0.03676 0.001604 0.001423 -0.005060
10.96473 1.54869 0.04342 -0.001414 0.002775 -0.002962
9.57973 3.94946 0.04767 0.001769 -0.000664 0.000651
2.64855 1.54895 0.03162 -0.000139 0.001213 0.000593
15.12371 8.75013 0.06282 -0.003725 0.001460 0.002207
13.73561 6.35154 0.04773 0.000437 -0.002386 0.003578
12.34887 8.75053 0.04856 -0.000169 0.000334 -0.000252
5.42289 6.35118 0.06164 -0.001265 0.001255 0.004151
8.19394 1.54885 0.04599 0.002427 0.000765 0.003274
6.80977 3.94995 0.05758 -0.001191 0.000793 -0.003706
5.42118 1.54761 0.04726 0.000969 0.003433 -0.007127
4.03567 3.94837 0.04373 -0.001812 0.003731 -0.007939
12.34815 7.14497 2.33900 -0.000827 -0.005447 0.002925
10.95925 4.74178 2.34245 0.007611 -0.005511 -0.008552
9.57656 7.14971 2.34389 -0.001095 -0.005549 0.003048
13.73361 4.74446 2.32913 -0.003137 -0.010645 -0.003946
10.96231 9.54440 2.34450 0.002560 0.004847 -0.007678
4.03275 2.34229 2.33251 0.000237 0.003957 -0.008108
8.19412 9.54505 2.33859 -0.004668 0.001666 -0.001265
12.34379 2.33653 2.33170 0.007433 0.007272 0.001352
8.18796 4.74859 2.35704 -0.008734 -0.008048 -0.000017
6.80070 7.14171 2.37394 -0.001181 -0.007934 -0.010785
5.41913 4.74483 2.35127 -0.006310 -0.013407 -0.001713
15.12394 7.14184 2.36219 -0.005513 -0.006700 -0.006737
9.57859 2.33957 2.34319 -0.008490 0.001136 0.004209
13.73295 9.54284 2.34728 -0.001722 -0.006154 0.001628
6.80665 2.34232 2.34379 -0.011712 0.001232 -0.000087
16.50758 9.53176 2.36089 -0.005929 -0.002231 -0.002228
5.42117 3.12804 4.59470 -0.004161 -0.002363 0.019509
4.02601 5.52883 4.60071 0.012081 0.006435 0.045802
2.62710 3.12925 4.57519 0.011945 -0.001724 0.020804
12.33711 5.52998 4.58743 0.004992 -0.006362 0.010659
6.81038 0.73992 4.60276 -0.008072 -0.012516 0.015013
10.96039 7.93505 4.59984 -0.009007 -0.009512 0.015840
4.02860 0.73725 4.59656 -0.006527 -0.012637 0.005444
13.73046 7.94155 4.60379 -0.001263 -0.012957 0.015969
9.57192 5.53299 4.60852 -0.009670 -0.008967 0.008288
8.19990 3.13725 4.60535 -0.024931 -0.004888 0.015049
6.79453 5.53274 4.63372 -0.013690 0.012376 0.059225
10.95343 3.13248 4.60948 0.004228 -0.009598 0.003015
8.19030 7.93931 4.61030 -0.006272 -0.019136 0.027587
1.25324 0.72893 4.60117 -0.009480 0.001185 0.005840
5.41644 7.91507 4.65700 -0.001649 -0.021696 0.027382
9.58009 0.73406 4.60468 -0.007416 -0.012517 0.013812
6.81085 3.89017 6.90431 -0.017025 0.022582 -0.017094
5.41379 1.51210 6.90283 -0.007002 -0.000246 -0.035099
4.00378 3.88419 6.85103 0.019784 0.022673 0.008510
8.19081 1.52264 6.91787 -0.020964 -0.014457 -0.013141
5.40685 6.29971 6.95071 -0.016971 0.011899 0.037252
15.10362 8.74051 6.91199 0.001755 -0.017320 -0.030068
13.69583 6.32687 6.86785 0.018335 -0.018803 -0.003344
12.33809 8.73100 6.90346 -0.005457 -0.014706 -0.020405
2.63433 1.51579 6.89890 0.004422 0.005238 -0.026591
12.33163 3.92281 6.90290 0.006381 -0.012286 -0.037899
10.95653 1.52765 6.91417 -0.007133 -0.017431 -0.016938
9.57278 3.92389 6.94130 -0.012392 -0.013208 -0.038152
9.57000 8.72428 6.90513 -0.008690 -0.012560 -0.020149
8.20097 6.32267 6.91776 -0.017357 -0.025973 0.016257
6.80849 8.73415 6.91999 -0.008315 -0.020209 -0.025220
10.94965 6.32681 6.90830 0.005572 -0.015988 -0.027817
8.76170 3.17807 9.23397 0.048071 -0.102593 -0.017784
8.32548 5.66755 9.05789 0.000674 0.077887 0.180350
5.60560 5.17348 9.47703 -0.044383 0.137026 -0.047972
5.38585 6.73193 9.59874 0.104373 0.356395 0.139187
8.33868 5.72748 10.08041 0.049638 0.044588 -0.216830
5.07381 5.95803 9.10526 0.012614 -0.197375 0.065075
8.83857 3.25807 10.23280 -0.215022 0.079397 -0.234764
6.46644 4.10491 10.31946 -0.186047 -0.179573 -0.379865
7.83207 4.38469 10.81127 0.395168 0.049884 0.486224
-----------------------------------------------------------------------------------
total drift: 0.000094 -0.000434 -0.001414
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.7665104986 eV
energy without entropy= -455.7660946266 energy(sigma->0) = -455.76637187
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.374 0.213 7.203 7.791
2 0.375 0.213 7.203 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.791
5 0.374 0.213 7.205 7.792
6 0.375 0.213 7.205 7.793
7 0.375 0.213 7.204 7.792
8 0.374 0.213 7.204 7.791
9 0.376 0.215 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.201 7.791
12 0.376 0.213 7.202 7.792
13 0.375 0.213 7.203 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.374 0.213 7.204 7.791
17 0.365 0.273 7.197 7.835
18 0.365 0.272 7.196 7.833
19 0.365 0.272 7.198 7.835
20 0.364 0.273 7.200 7.837
21 0.366 0.273 7.197 7.835
22 0.365 0.273 7.197 7.835
23 0.365 0.272 7.198 7.836
24 0.365 0.272 7.196 7.833
25 0.364 0.271 7.200 7.836
26 0.365 0.272 7.197 7.834
27 0.365 0.273 7.197 7.836
28 0.365 0.273 7.197 7.835
29 0.365 0.272 7.195 7.832
30 0.366 0.274 7.196 7.836
31 0.366 0.273 7.197 7.835
32 0.365 0.272 7.201 7.837
33 0.366 0.273 7.198 7.837
34 0.366 0.274 7.198 7.838
35 0.366 0.273 7.198 7.837
36 0.366 0.273 7.197 7.836
37 0.365 0.272 7.198 7.835
38 0.365 0.271 7.198 7.834
39 0.365 0.271 7.198 7.834
40 0.366 0.273 7.197 7.836
41 0.365 0.271 7.200 7.836
42 0.365 0.272 7.198 7.835
43 0.365 0.273 7.197 7.835
44 0.365 0.272 7.200 7.837
45 0.365 0.271 7.202 7.837
46 0.365 0.272 7.198 7.835
47 0.366 0.273 7.192 7.831
48 0.365 0.272 7.198 7.836
49 0.373 0.215 7.215 7.802
50 0.376 0.215 7.202 7.793
51 0.376 0.214 7.213 7.803
52 0.377 0.218 7.202 7.797
53 0.356 0.242 7.164 7.761
54 0.374 0.212 7.210 7.796
55 0.374 0.212 7.211 7.797
56 0.376 0.216 7.201 7.793
57 0.376 0.216 7.200 7.793
58 0.375 0.214 7.203 7.792
59 0.376 0.215 7.201 7.792
60 0.378 0.219 7.209 7.805
61 0.376 0.216 7.200 7.792
62 0.381 0.221 7.217 7.819
63 0.374 0.212 7.209 7.795
64 0.376 0.216 7.201 7.793
65 1.123 0.620 0.327 2.071
66 1.108 0.625 0.312 2.045
67 1.111 0.707 0.329 2.147
68 1.181 0.631 0.357 2.168
69 0.151 0.633 0.000 0.784
70 0.147 0.641 0.000 0.787
71 0.151 0.633 0.000 0.784
72 0.152 0.631 0.000 0.783
73 0.517 0.675 0.102 1.293
--------------------------------------------------
tot 29.32 21.40 462.25 512.97
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): 5337.699
User time (sec): 4214.143
System time (sec): 1123.556
Elapsed time (sec): 5340.957
Maximum memory used (kb): 218536.
Average memory used (kb): N/A
Minor page faults: 199713
Major page faults: 0
Voluntary context switches: 3330