./iterations/neb0_image05_iter57_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 2024.09.23 01:47:04
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 2 2.77 10 2.77 11 2.77 17 2.80 19 2.80
18 2.81
2 0.408 0.912 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 0.662 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 2.81
18 2.81
6 0.908 0.161 0.001- 5 2.77 13 2.77 9 2.77 8 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 4 2.77 5 2.77 15 2.77 22 2.80 24 2.80
23 2.81
9 0.909 0.911 0.002- 12 2.77 4 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 21 2.80 17 2.80
30 2.80
12 0.158 0.662 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 2.80
13 0.659 0.161 0.002- 6 2.77 9 2.77 14 2.77 7 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 2.80 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 0.001- 8 2.77 15 2.77 14 2.77 10 2.77 12 2.77 5 2.78 20 2.79 22 2.80
27 2.81
17 0.742 0.744 0.080- 36 2.77 30 2.77 38 2.77 40 2.77 21 2.77 19 2.77 20 2.77 28 2.78
18 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 2.77 17 2.78 19 2.78
44 2.78 7 2.79 5 2.81 1 2.81
19 0.492 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 28 2.77 17 2.77 27 2.77 22 2.77 34 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 30 2.77 37 2.77 22 2.77 17 2.77 31 2.77
38 2.77 11 2.80 2 2.80 15 2.80
22 0.242 0.244 0.080- 35 2.76 23 2.77 33 2.77 21 2.77 27 2.77 20 2.77 31 2.77 24 2.78
39 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 32 2.77 46 2.77 26 2.78
4 2.78 45 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 2.77 22 2.78 20 2.78 46 2.78
44 2.79 6 2.79 8 2.80 5 2.81
25 0.491 0.495 0.081- 41 2.76 26 2.77 42 2.77 27 2.77 18 2.77 31 2.77 19 2.77 29 2.78
43 2.78 14 2.80 3 2.80 7 2.81
26 0.242 0.744 0.082- 45 2.75 32 2.76 28 2.76 25 2.77 27 2.77 43 2.78 19 2.78 23 2.78
47 2.78 12 2.80 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 44 2.77 42 2.77 18 2.77 30 2.77 31 2.77 48 2.78 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 27 2.77 22 2.77
25 2.77 14 2.80 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 51 2.77 22 2.77 43 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 47 2.76 27 2.76 43 2.77 20 2.77 36 2.78 33 2.78 35 2.78
40 2.78 51 2.78 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 55 2.77 38 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 48 2.77 21 2.77 42 2.77 31 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 45 2.77 40 2.77 36 2.77 21 2.77 41 2.77 39 2.78
37 2.78 56 2.80 61 2.80 64 2.81
39 0.325 0.077 0.158- 23 2.76 21 2.76 33 2.77 45 2.77 35 2.77 38 2.78 46 2.78 22 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 55 2.78
34 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 45 2.77 38 2.77 43 2.78
19 2.78 64 2.79 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 60 2.82 52 2.82
43 0.325 0.576 0.160- 47 2.75 34 2.77 33 2.77 26 2.78 41 2.78 42 2.78 27 2.78 45 2.78
25 2.78 62 2.79 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 2.79 58 2.79 59 2.81 60 2.82
45 0.325 0.827 0.159- 26 2.75 46 2.77 39 2.77 38 2.77 19 2.77 47 2.77 41 2.77 43 2.78
23 2.78 61 2.79 63 2.81 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 0.077 0.824 0.160- 43 2.75 34 2.76 40 2.77 45 2.77 54 2.78 63 2.78 26 2.78 46 2.78
48 2.79 28 2.79 53 2.80 32 2.81
48 0.826 0.076 0.159- 32 2.76 46 2.76 44 2.76 30 2.77 40 2.77 37 2.77 42 2.77 29 2.78
47 2.79 59 2.80 54 2.80 52 2.81
49 0.412 0.405 0.238- 52 2.74 50 2.76 60 2.76 42 2.79 53 2.79 43 2.80 33 2.80 62 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 50 2.76 58 2.76 35 2.76 33 2.77 34 2.78 53 2.79 49 2.81
55 2.81
52 0.660 0.159 0.238- 49 2.74 54 2.75 59 2.77 56 2.77 60 2.77 50 2.78 37 2.81 48 2.81
42 2.82
53 0.160 0.656 0.239- 68 2.70 67 2.78 49 2.79 62 2.79 51 2.79 55 2.80 47 2.80 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 2.80
53 2.81
55 0.906 0.659 0.236- 64 2.75 56 2.76 58 2.76 36 2.77 40 2.78 34 2.79 54 2.79 53 2.80
51 2.81
56 0.658 0.909 0.238- 50 2.75 55 2.76 54 2.77 61 2.77 52 2.77 64 2.78 38 2.80 40 2.80
37 2.81
57 0.159 0.158 0.237- 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 0.237- 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 2.55 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 2.77 64 2.77 56 2.77 57 2.77 45 2.79 38 2.80
39 2.82
62 0.411 0.658 0.238- 66 2.24 64 2.75 60 2.76 61 2.77 63 2.78 43 2.79 53 2.79 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 2.79 38 2.81
36 2.82
65 0.624 0.331 0.318- 71 1.00 60 2.55
66 0.455 0.590 0.312- 69 1.03 62 2.24
67 0.236 0.539 0.326- 70 1.02 68 1.59 53 2.78
68 0.134 0.702 0.331- 70 0.98 67 1.59 53 2.70
69 0.453 0.597 0.347- 66 1.03
70 0.147 0.619 0.314- 68 0.98 67 1.02
71 0.626 0.340 0.352- 65 1.00
72 0.369 0.427 0.356-
73 0.478 0.457 0.373-
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)
0.658292840 0.661288020 0.001394190
0.408355510 0.911528430 0.001345150
0.408338980 0.661567570 0.002071330
0.158460050 0.911328980 0.002103340
0.908164720 0.411290500 0.001187580
0.908422080 0.161366580 0.001442390
0.658486340 0.411417610 0.001596480
0.158322830 0.161393090 0.001015920
0.908514730 0.911411230 0.002144680
0.908241190 0.661591950 0.001590660
0.658225000 0.911450820 0.001616250
0.158468240 0.661579820 0.002105930
0.658514950 0.161386040 0.001540840
0.408619720 0.411471960 0.001929470
0.408472300 0.161271420 0.001553450
0.158461040 0.411328360 0.001416440
0.741785740 0.744171110 0.080475780
0.741702540 0.493857380 0.080581930
0.491568050 0.744674830 0.080656430
0.991746080 0.494114260 0.080101130
0.491834170 0.994129340 0.080651480
0.241843290 0.244007330 0.080209720
0.242113200 0.994171870 0.080466000
0.991801420 0.243396040 0.080214210
0.491340530 0.494558730 0.081108430
0.241619230 0.743805920 0.081688440
0.241813580 0.494115280 0.080883090
0.992296370 0.743823290 0.081282860
0.742201980 0.243683800 0.080637390
0.741825420 0.993895440 0.080781800
0.492023180 0.243994530 0.080641390
0.992654730 0.992734430 0.081258650
0.326177370 0.325731850 0.158120270
0.075358240 0.575845340 0.158377350
0.074109220 0.325883250 0.157452220
0.824907040 0.575936100 0.157878940
0.575850390 0.077026160 0.158436370
0.575450610 0.826436180 0.158331470
0.325071550 0.076753380 0.158194010
0.825010740 0.827079480 0.158473020
0.575311920 0.576245630 0.158619670
0.576293570 0.326701250 0.158523010
0.324740010 0.576274010 0.159551280
0.824987350 0.326183050 0.158644730
0.325403490 0.826833820 0.158720970
0.075136460 0.075915050 0.158376980
0.076524410 0.824240450 0.160344100
0.825990920 0.076373450 0.158527340
0.411693060 0.405245340 0.237550710
0.409621300 0.157470670 0.237504030
0.158962040 0.404662230 0.235727080
0.659572600 0.158500740 0.238086040
0.159683620 0.656183110 0.239300550
0.907326080 0.910175780 0.237879130
0.906103800 0.658840890 0.236323110
0.658308150 0.909260150 0.237567070
0.158745010 0.157877700 0.237379490
0.908112680 0.408516970 0.237493130
0.908796780 0.159014720 0.237962550
0.659152040 0.408625910 0.238841880
0.408953230 0.908595100 0.237627990
0.410500940 0.658424930 0.238051270
0.159367250 0.909545550 0.238163530
0.658288140 0.658895540 0.237717980
0.624068210 0.330500220 0.317924900
0.455149120 0.589942630 0.311579170
0.235991060 0.538525220 0.326489100
0.133548340 0.701549170 0.330915540
0.453129970 0.597267220 0.346943390
0.147223690 0.619454020 0.313604950
0.625823450 0.339602450 0.352241150
0.369217610 0.427160710 0.355657670
0.477972700 0.457218030 0.372985400
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)
0.65829284 0.66128802 0.00139419
0.40835551 0.91152843 0.00134515
0.40833898 0.66156757 0.00207133
0.15846005 0.91132898 0.00210334
0.90816472 0.41129050 0.00118758
0.90842208 0.16136658 0.00144239
0.65848634 0.41141761 0.00159648
0.15832283 0.16139309 0.00101592
0.90851473 0.91141123 0.00214468
0.90824119 0.66159195 0.00159066
0.65822500 0.91145082 0.00161625
0.15846824 0.66157982 0.00210593
0.65851495 0.16138604 0.00154084
0.40861972 0.41147196 0.00192947
0.40847230 0.16127142 0.00155345
0.15846104 0.41132836 0.00141644
0.74178574 0.74417111 0.08047578
0.74170254 0.49385738 0.08058193
0.49156805 0.74467483 0.08065643
0.99174608 0.49411426 0.08010113
0.49183417 0.99412934 0.08065148
0.24184329 0.24400733 0.08020972
0.24211320 0.99417187 0.08046600
0.99180142 0.24339604 0.08021421
0.49134053 0.49455873 0.08110843
0.24161923 0.74380592 0.08168844
0.24181358 0.49411528 0.08088309
0.99229637 0.74382329 0.08128286
0.74220198 0.24368380 0.08063739
0.74182542 0.99389544 0.08078180
0.49202318 0.24399453 0.08064139
0.99265473 0.99273443 0.08125865
0.32617737 0.32573185 0.15812027
0.07535824 0.57584534 0.15837735
0.07410922 0.32588325 0.15745222
0.82490704 0.57593610 0.15787894
0.57585039 0.07702616 0.15843637
0.57545061 0.82643618 0.15833147
0.32507155 0.07675338 0.15819401
0.82501074 0.82707948 0.15847302
0.57531192 0.57624563 0.15861967
0.57629357 0.32670125 0.15852301
0.32474001 0.57627401 0.15955128
0.82498735 0.32618305 0.15864473
0.32540349 0.82683382 0.15872097
0.07513646 0.07591505 0.15837698
0.07652441 0.82424045 0.16034410
0.82599092 0.07637345 0.15852734
0.41169306 0.40524534 0.23755071
0.40962130 0.15747067 0.23750403
0.15896204 0.40466223 0.23572708
0.65957260 0.15850074 0.23808604
0.15968362 0.65618311 0.23930055
0.90732608 0.91017578 0.23787913
0.90610380 0.65884089 0.23632311
0.65830815 0.90926015 0.23756707
0.15874501 0.15787770 0.23737949
0.90811268 0.40851697 0.23749313
0.90879678 0.15901472 0.23796255
0.65915204 0.40862591 0.23884188
0.40895323 0.90859510 0.23762799
0.41050094 0.65842493 0.23805127
0.15936725 0.90954555 0.23816353
0.65828814 0.65889554 0.23771798
0.62406821 0.33050022 0.31792490
0.45514912 0.58994263 0.31157917
0.23599106 0.53852522 0.32648910
0.13354834 0.70154917 0.33091554
0.45312997 0.59726722 0.34694339
0.14722369 0.61945402 0.31360495
0.62582345 0.33960245 0.35224115
0.36921761 0.42716071 0.35565767
0.47797270 0.45721803 0.37298540
position of ions in cartesian coordinates (Angst):
10.96424198 6.34938070 0.04050458
9.58040706 8.75207299 0.03907985
8.19457861 6.35206481 0.06017714
6.80873585 8.75015796 0.06110710
12.34869770 3.94902052 0.03450206
10.96611062 1.54936702 0.04190491
9.58124351 3.95024097 0.04638160
2.64998343 1.54962156 0.02951493
15.12497180 8.75094769 0.06230813
13.73707875 6.35229889 0.04621251
12.35025447 8.75132781 0.04695596
5.42435502 6.35218243 0.06118235
8.19552354 1.54955386 0.04476512
6.81129898 3.95076282 0.05605576
5.42269071 1.54845334 0.04513147
4.03701908 3.94938404 0.04115100
12.34937742 7.14518567 2.33801562
10.96085369 4.74178939 2.34109953
9.57803167 7.15002215 2.34326394
13.73448501 4.74425583 2.32713113
10.96382038 9.54516860 2.34312013
4.03393407 2.34284515 2.33028593
8.19542513 9.54557695 2.33773149
12.34525498 2.33697583 2.33041638
8.18900343 4.74852343 2.35639563
6.80205775 7.14167928 2.37324632
5.42006526 4.74426562 2.34984896
15.12483520 7.14184606 2.36146324
9.57956654 2.33973877 2.34271078
13.73415135 9.54292280 2.34690624
6.80758213 2.34272225 2.34282699
16.50863441 9.53177532 2.36075988
5.42197313 3.12752607 4.59377543
4.02765821 5.52899973 4.60124422
2.62815845 3.12897974 4.57436697
12.33833269 5.52987117 4.58676421
6.81138531 0.73956944 4.60295890
10.96126893 7.93505669 4.59991130
4.02951365 0.73695034 4.59591776
13.73168283 7.94123336 4.60402367
9.57281283 5.53284313 4.60828421
8.20035983 3.13683380 4.60547600
6.79490486 5.53311562 4.63534972
10.95472988 3.13185828 4.60901226
8.19122623 7.93887465 4.61122722
1.25386148 0.72890108 4.60123348
5.41755295 7.91397431 4.65838306
9.58104967 0.73330243 4.60560180
6.81085584 3.89097770 6.90142140
5.41436029 1.51196030 6.90006523
4.00562027 3.88537895 6.84844055
8.19125509 1.52185055 6.91697403
5.40791343 6.30036572 6.95225847
15.10494471 8.73908547 6.91096279
13.69813136 6.32588449 6.86575666
12.33903248 8.73029402 6.90189670
2.63517671 1.51586841 6.89644705
12.33274582 3.92239037 6.89974856
10.95722746 1.52678555 6.91338635
9.57314841 3.92343636 6.93893300
9.57077316 8.72390852 6.90366657
8.20112697 6.32189064 6.91596388
6.80890754 8.73303430 6.91922530
10.95092728 6.32640921 6.90628100
8.75109181 3.17330974 9.23648558
8.31650870 5.66435537 9.05212681
5.60169579 5.17066926 9.48529626
5.36963866 6.73594958 9.61389503
8.33472607 5.73468268 10.07954275
5.06616563 5.94771004 9.11098061
8.82100972 3.26070513 10.23345546
6.46142157 4.10139891 10.33271361
7.83379941 4.38999535 10.83612598
--------------------------------------------------------------------------------------------------------
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) : 0.4230552E+04 (-0.2539230E+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] -14240.257767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006202 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65858528
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406800.50995684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.11616076
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00156867
eigenvalues EBANDS = 2477.82064600
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4230.55161721 eV
energy without entropy = 4230.55318588 energy(sigma->0) = 4230.55214010
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4335256E+04 (-0.3930922E+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] -14240.257767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006202 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65858528
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406800.50995684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.11616076
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00242902
eigenvalues EBANDS = -1857.43423448
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.70412362 eV
energy without entropy = -104.70169460 energy(sigma->0) = -104.70331395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10280
total energy-change (2. order) :-0.3221393E+03 (-0.3016314E+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] -14240.257767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006202 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65858528
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406800.50995684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.11616076
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00793277
eigenvalues EBANDS = -2179.58386010
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.84338744 eV
energy without entropy = -426.85132022 energy(sigma->0) = -426.84603170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10824
total energy-change (2. order) :-0.8520536E+01 (-0.8412081E+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] -14240.257767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006202 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65858528
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406800.50995684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.11616076
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01152317
eigenvalues EBANDS = -2188.10798622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.36392316 eV
energy without entropy = -435.37544633 energy(sigma->0) = -435.36776422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11152
total energy-change (2. order) :-0.3020650E+00 (-0.3010027E+00)
number of electron 674.0000010 magnetization 69.7825648
augmentation part 188.6768450 magnetization 54.6277273
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem
Tr[quadrupol] -14240.257767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006202 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99136E+01 rms(broyden)= 0.99132E+01
rms(prec ) = 0.99804E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65858528
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406800.50995684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.11616076
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01185754
eigenvalues EBANDS = -2188.41038559
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.66598817 eV
energy without entropy = -435.67784570 energy(sigma->0) = -435.66994068
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9720
total energy-change (2. order) : 0.5684267E+02 (-0.1143574E+02)
number of electron 674.0000011 magnetization 66.4050701
augmentation part 198.5216910 magnetization 48.1003906
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.040294 electrons x Angstroem
Tr[quadrupol] -14231.273118
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000047 eV
added-field ion interaction 0.323030 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67236E+01 rms(broyden)= 0.67234E+01
rms(prec ) = 0.69055E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0668
1.0668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.97536582
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406073.37746814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.56746483
PAW double counting = 52055.94188646 -50347.10851467
entropy T*S EENTRO = 0.00411412
eigenvalues EBANDS = -2776.44199072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.82331533 eV
energy without entropy = -378.82742945 energy(sigma->0) = -378.82468670
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9877
total energy-change (2. order) :-0.1148472E+03 (-0.1557381E+02)
number of electron 674.0000010 magnetization 63.2766922
augmentation part 194.6059786 magnetization 52.7829478
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.497906 electrons x Angstroem
Tr[quadrupol] -14255.468536
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007253 eV
added-field ion interaction -11.419453 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89148E+01 rms(broyden)= 0.89146E+01
rms(prec ) = 0.99178E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8884
1.4211 0.3557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.22567783
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406895.79023567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.73307518
PAW double counting = 57244.29535812 -55581.86337334
entropy T*S EENTRO = -0.00530226
eigenvalues EBANDS = -1996.88150508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -493.67047824 eV
energy without entropy = -493.66517598 energy(sigma->0) = -493.66871082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9774
total energy-change (2. order) : 0.1108333E+03 (-0.5707837E+01)
number of electron 674.0000011 magnetization 61.1745316
augmentation part 201.5850934 magnetization 46.4252191
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.202100 electrons x Angstroem
Tr[quadrupol] -14242.826261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001195 eV
added-field ion interaction 4.032157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30857E+01 rms(broyden)= 0.30855E+01
rms(prec ) = 0.36017E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9552
1.9176 0.6278 0.3203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.68334548
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406293.55763154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.01682041
PAW double counting = 60430.77264307 -58803.06525398
entropy T*S EENTRO = 0.00965974
eigenvalues EBANDS = -2474.31258052
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.83717036 eV
energy without entropy = -382.84683010 energy(sigma->0) = -382.84039028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10252
total energy-change (2. order) :-0.1296583E+03 (-0.4674860E+01)
number of electron 674.0000011 magnetization 59.4650667
augmentation part 196.8900568 magnetization 46.9519030
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -3.274142 electrons x Angstroem
Tr[quadrupol] -14238.034432
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.313616 eV
added-field ion interaction -36.017000 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87705E+01 rms(broyden)= 0.87703E+01
rms(prec ) = 0.12123E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8327
2.1492 0.7293 0.3163 0.1361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.32176729
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406246.76068681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.93266122
PAW double counting = 61300.89072827 -59676.91240438
entropy T*S EENTRO = -0.00908920
eigenvalues EBANDS = -2605.57431600
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -512.49551264 eV
energy without entropy = -512.48642344 energy(sigma->0) = -512.49248291
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10364
total energy-change (2. order) : 0.1279776E+03 (-0.2901582E+01)
number of electron 674.0000011 magnetization 58.1711309
augmentation part 201.3782341 magnetization 40.6219466
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.588607 electrons x Angstroem
Tr[quadrupol] -14244.541105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010136 eV
added-field ion interaction 11.743477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33597E+01 rms(broyden)= 0.33593E+01
rms(prec ) = 0.38191E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7502
2.2122 0.7657 0.3809 0.2867 0.1057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.38572442
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406358.16116411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.20043360
PAW double counting = 62018.60129319 -60401.14993227
entropy T*S EENTRO = 0.00411102
eigenvalues EBANDS = -2412.01422866
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.51793586 eV
energy without entropy = -384.52204687 energy(sigma->0) = -384.51930619
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9771
total energy-change (2. order) : 0.8806683E+01 (-0.6070038E+00)
number of electron 674.0000011 magnetization 57.3684222
augmentation part 201.2332291 magnetization 40.5766529
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.136257 electrons x Angstroem
Tr[quadrupol] -14243.956710
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000543 eV
added-field ion interaction -3.125056 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17053E+01 rms(broyden)= 0.17052E+01
rms(prec ) = 0.19126E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7037
2.0111 0.7357 0.7357 0.3174 0.3174 0.1047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.52678392
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406369.65904037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.21011992
PAW double counting = 62247.38220519 -60631.02115205
entropy T*S EENTRO = 0.00337346
eigenvalues EBANDS = -2373.76937010
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.71125305 eV
energy without entropy = -375.71462651 energy(sigma->0) = -375.71237753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10268
total energy-change (2. order) :-0.4346953E+01 (-0.4927150E+00)
number of electron 674.0000011 magnetization 55.9973299
augmentation part 200.9302112 magnetization 39.6192902
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.236123 electrons x Angstroem
Tr[quadrupol] -14242.850054
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001631 eV
added-field ion interaction -4.710956 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13589E+01 rms(broyden)= 0.13588E+01
rms(prec ) = 0.14515E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6925
2.0122 0.7775 0.7775 0.5463 0.3146 0.3146 0.1051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.93979631
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406355.55225360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.23618858
PAW double counting = 61791.96375895 -60169.15589646
entropy T*S EENTRO = -0.00616253
eigenvalues EBANDS = -2394.09946394
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.05820572 eV
energy without entropy = -380.05204319 energy(sigma->0) = -380.05615154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10168
total energy-change (2. order) :-0.2788076E+01 (-0.1636441E+00)
number of electron 674.0000011 magnetization 53.9859542
augmentation part 200.7478807 magnetization 38.3115054
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.127912 electrons x Angstroem
Tr[quadrupol] -14243.690320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000479 eV
added-field ion interaction -1.788733 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13408E+01 rms(broyden)= 0.13408E+01
rms(prec ) = 0.14222E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6904
2.1110 1.0526 0.6578 0.6578 0.3427 0.3427 0.1051 0.2538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.86317154
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406382.57484843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.09192582
PAW double counting = 61831.13313723 -60208.03018693
entropy T*S EENTRO = -0.00610695
eigenvalues EBANDS = -2370.93920079
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84628153 eV
energy without entropy = -382.84017457 energy(sigma->0) = -382.84424588
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10025
total energy-change (2. order) :-0.4581410E+00 (-0.5224893E-01)
number of electron 674.0000011 magnetization 51.8591742
augmentation part 200.5595095 magnetization 35.8993071
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.115132 electrons x Angstroem
Tr[quadrupol] -14245.049545
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000388 eV
added-field ion interaction -0.579481 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94376E+00 rms(broyden)= 0.94374E+00
rms(prec ) = 0.97296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6919
2.1649 1.1083 0.6972 0.6972 0.5749 0.3163 0.3163 0.1051 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.07251477
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406427.34744437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.16890349
PAW double counting = 62025.41044031 -60404.10663070
entropy T*S EENTRO = -0.01001206
eigenvalues EBANDS = -2325.10802092
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30442250 eV
energy without entropy = -383.29441044 energy(sigma->0) = -383.30108515
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10371
total energy-change (2. order) :-0.2919843E+01 (-0.5401799E-01)
number of electron 674.0000011 magnetization 48.1213507
augmentation part 200.4840445 magnetization 32.4463844
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.126929 electrons x Angstroem
Tr[quadrupol] -14246.042391
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000471 eV
added-field ion interaction 0.497268 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88369E+00 rms(broyden)= 0.88367E+00
rms(prec ) = 0.91731E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6977
2.1682 1.1159 1.1159 0.6434 0.6434 0.1051 0.3204 0.3204 0.3283 0.2165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.14918005
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406457.98922317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.04811845
PAW double counting = 62065.10956209 -60444.57810300
entropy T*S EENTRO = -0.00518624
eigenvalues EBANDS = -2295.57444076
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.22426562 eV
energy without entropy = -386.21907938 energy(sigma->0) = -386.22253687
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11444
total energy-change (2. order) :-0.4864675E+01 (-0.1237020E+00)
number of electron 674.0000011 magnetization 43.5944226
augmentation part 200.3688727 magnetization 28.7953531
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.146832 electrons x Angstroem
Tr[quadrupol] -14247.166473
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000631 eV
added-field ion interaction 1.013335 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79306E+00 rms(broyden)= 0.79304E+00
rms(prec ) = 0.84806E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7578
2.0588 2.0588 1.1765 0.5859 0.5859 0.6366 0.1051 0.3250 0.3250 0.2665
0.2123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.66508791
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406494.52292109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.21676938
PAW double counting = 61956.60994959 -60335.71375179
entropy T*S EENTRO = -0.00492959
eigenvalues EBANDS = -2261.95497216
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.08894079 eV
energy without entropy = -391.08401120 energy(sigma->0) = -391.08729759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11999
total energy-change (2. order) :-0.5548849E+01 (-0.2027273E+00)
number of electron 674.0000011 magnetization 37.1576153
augmentation part 200.2076243 magnetization 23.4607838
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.204171 electrons x Angstroem
Tr[quadrupol] -14247.699480
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001220 eV
added-field ion interaction -6.510152 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64445E+00 rms(broyden)= 0.64443E+00
rms(prec ) = 0.68626E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8635
2.9367 2.6874 1.1093 0.7893 0.6276 0.6276 0.3649 0.3248 0.3248 0.1051
0.2561 0.2089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.14101193
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406523.55719084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.93298130
PAW double counting = 61722.92400439 -60100.22156888
entropy T*S EENTRO = -0.01379270
eigenvalues EBANDS = -2229.45906244
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.63779027 eV
energy without entropy = -396.62399757 energy(sigma->0) = -396.63319270
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12634
total energy-change (2. order) :-0.6366485E+01 (-0.3580986E+00)
number of electron 674.0000011 magnetization 35.0663799
augmentation part 200.0899346 magnetization 23.8004452
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.238568 electrons x Angstroem
Tr[quadrupol] -14248.415892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001665 eV
added-field ion interaction -11.165933 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69558E+00 rms(broyden)= 0.69557E+00
rms(prec ) = 0.71814E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8723
3.7523 2.4683 1.0263 0.9142 0.6120 0.6120 0.1051 0.3994 0.3415 0.3415
0.3045 0.2553 0.2070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.48478477
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406545.36698252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.25793888
PAW double counting = 61456.96432155 -59832.04047074
entropy T*S EENTRO = -0.01979373
eigenvalues EBANDS = -2207.89990091
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.00427573 eV
energy without entropy = -402.98448200 energy(sigma->0) = -402.99767782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10935
total energy-change (2. order) :-0.1362312E+01 (-0.4880350E-01)
number of electron 674.0000011 magnetization 32.2429957
augmentation part 200.0650193 magnetization 21.8506719
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.256140 electrons x Angstroem
Tr[quadrupol] -14248.467808
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001919 eV
added-field ion interaction -13.516824 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66453E+00 rms(broyden)= 0.66452E+00
rms(prec ) = 0.68847E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8794
4.3068 2.4153 0.9972 0.9972 0.6079 0.6079 0.4723 0.4723 0.1051 0.3140
0.3140 0.2715 0.2094 0.2205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.13363993
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406545.75738962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.48698802
PAW double counting = 61430.38276398 -59805.30042840
entropy T*S EENTRO = -0.01485597
eigenvalues EBANDS = -2205.91313238
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.36658746 eV
energy without entropy = -404.35173149 energy(sigma->0) = -404.36163547
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11473
total energy-change (2. order) :-0.2347240E+01 (-0.7251545E-01)
number of electron 674.0000011 magnetization 25.3295330
augmentation part 200.0338988 magnetization 15.8342619
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.264420 electrons x Angstroem
Tr[quadrupol] -14248.573245
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002045 eV
added-field ion interaction -13.164827 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61326E+00 rms(broyden)= 0.61326E+00
rms(prec ) = 0.64374E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0365
6.4866 2.2681 1.1046 1.1046 0.8961 0.6668 0.6668 0.5908 0.3507 0.3222
0.3222 0.1051 0.2568 0.2079 0.1975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.48551097
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406541.26627523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.73377790
PAW double counting = 61417.25727548 -59792.17133093
entropy T*S EENTRO = -0.00476651
eigenvalues EBANDS = -2211.36384658
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.71382792 eV
energy without entropy = -406.70906142 energy(sigma->0) = -406.71223909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13460
total energy-change (2. order) :-0.3886858E+01 (-0.2529793E+00)
number of electron 674.0000011 magnetization 21.3426635
augmentation part 200.0133184 magnetization 14.4070361
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.269034 electrons x Angstroem
Tr[quadrupol] -14248.614210
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002117 eV
added-field ion interaction -13.394534 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57383E+00 rms(broyden)= 0.57382E+00
rms(prec ) = 0.59216E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1444
8.4502 2.1836 1.3727 1.3727 0.9167 0.6669 0.6669 0.5952 0.1051 0.3878
0.3225 0.3225 0.2832 0.2617 0.2078 0.1952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.25573146
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406521.27219811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.57847061
PAW double counting = 61408.79057285 -59783.97681263
entropy T*S EENTRO = -0.02659600
eigenvalues EBANDS = -2231.56568089
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.60068574 eV
energy without entropy = -410.57408974 energy(sigma->0) = -410.59182041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11713
total energy-change (2. order) :-0.1927639E+01 (-0.6614944E-01)
number of electron 674.0000011 magnetization 19.6537661
augmentation part 199.9950349 magnetization 14.7924141
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.226828 electrons x Angstroem
Tr[quadrupol] -14248.586950
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001505 eV
added-field ion interaction -9.262894 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58272E+00 rms(broyden)= 0.58271E+00
rms(prec ) = 0.58966E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1263
9.0069 2.1892 1.4333 1.4333 0.8794 0.6732 0.6732 0.6043 0.3904 0.3225
0.3225 0.1051 0.2592 0.2592 0.2076 0.2076 0.1810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.38798358
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406500.10924281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.70098652
PAW double counting = 61412.74360759 -59788.25133650
entropy T*S EENTRO = -0.02869448
eigenvalues EBANDS = -2256.58745511
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.52832424 eV
energy without entropy = -412.49962976 energy(sigma->0) = -412.51875941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10467
total energy-change (2. order) :-0.1092904E+01 (-0.1085224E-01)
number of electron 674.0000011 magnetization 18.7974040
augmentation part 200.0041312 magnetization 14.7404086
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.221231 electrons x Angstroem
Tr[quadrupol] -14248.427395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001432 eV
added-field ion interaction -8.374254 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57320E+00 rms(broyden)= 0.57319E+00
rms(prec ) = 0.57753E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0664
9.0328 2.1913 1.4344 1.4344 0.8783 0.6737 0.6737 0.6048 0.3894 0.3224
0.3224 0.1051 0.2580 0.2580 0.2067 0.2035 0.1697 0.0366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.27669737
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406488.75357070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.57158227
PAW double counting = 61395.48399746 -59771.00709394
entropy T*S EENTRO = -0.02246882
eigenvalues EBANDS = -2268.78619935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.62122874 eV
energy without entropy = -413.59875992 energy(sigma->0) = -413.61373913
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10414
total energy-change (2. order) :-0.4143654E+00 (-0.3573880E-02)
number of electron 674.0000011 magnetization 17.0956125
augmentation part 200.0102694 magnetization 13.4161765
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.222038 electrons x Angstroem
Tr[quadrupol] -14248.310323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001442 eV
added-field ion interaction -8.404813 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56993E+00 rms(broyden)= 0.56993E+00
rms(prec ) = 0.57493E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0731
9.3654 2.2030 1.4333 1.4333 0.9004 0.6748 0.6748 0.6063 0.4178 0.4178
0.3905 0.3225 0.3225 0.1051 0.2797 0.2623 0.2078 0.1963 0.1754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.24612765
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406483.30488046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.15476689
PAW double counting = 61378.40557355 -59753.85408275
entropy T*S EENTRO = -0.01910178
eigenvalues EBANDS = -2274.27982420
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.03559412 eV
energy without entropy = -414.01649234 energy(sigma->0) = -414.02922686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11060
total energy-change (2. order) :-0.3032384E+00 (-0.5239624E-02)
number of electron 674.0000011 magnetization 13.6935949
augmentation part 200.0075973 magnetization 10.7310232
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.219480 electrons x Angstroem
Tr[quadrupol] -14248.152049
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001409 eV
added-field ion interaction -8.308003 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57157E+00 rms(broyden)= 0.57157E+00
rms(prec ) = 0.57736E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1455
10.5104 2.2036 1.4001 1.4001 0.9538 0.9538 0.9538 0.6682 0.6682 0.6161
0.4146 0.1051 0.3241 0.3241 0.2958 0.2958 0.2535 0.2078 0.1932 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.34297052
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406475.07645738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.83460798
PAW double counting = 61357.92887441 -59733.32576545
entropy T*S EENTRO = -0.01029625
eigenvalues EBANDS = -2282.64859336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.33883255 eV
energy without entropy = -414.32853630 energy(sigma->0) = -414.33540047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12185
total energy-change (2. order) :-0.4737001E+00 (-0.1315401E-01)
number of electron 674.0000011 magnetization 9.5244346
augmentation part 200.0113720 magnetization 7.5811118
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.200279 electrons x Angstroem
Tr[quadrupol] -14247.866410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001173 eV
added-field ion interaction -7.581160 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51038E+00 rms(broyden)= 0.51037E+00
rms(prec ) = 0.51510E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2519
12.5378 2.1643 1.6804 1.6804 1.1879 1.1879 0.8510 0.6714 0.6714 0.6058
0.5232 0.1051 0.3226 0.3226 0.3678 0.3323 0.2543 0.2543 0.2078 0.1938
0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.07004925
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406459.70545279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.30056075
PAW double counting = 61338.35423575 -59713.82644887
entropy T*S EENTRO = 0.00975126
eigenvalues EBANDS = -2298.63105495
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.81253261 eV
energy without entropy = -414.82228388 energy(sigma->0) = -414.81578303
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12055
total energy-change (2. order) :-0.4486472E+00 (-0.1073718E-01)
number of electron 674.0000011 magnetization 7.2532775
augmentation part 200.0287964 magnetization 5.8182099
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.161127 electrons x Angstroem
Tr[quadrupol] -14247.288974
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000760 eV
added-field ion interaction -4.656925 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38817E+00 rms(broyden)= 0.38817E+00
rms(prec ) = 0.39991E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3194
14.4471 2.0927 1.8125 1.8125 1.2818 1.2818 0.7088 0.7088 0.7153 0.6219
0.6219 0.4626 0.1051 0.3226 0.3226 0.3573 0.2882 0.2587 0.2363 0.2078
0.1937 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.99469887
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406433.92899186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.68802067
PAW double counting = 61343.60706729 -59719.40741275
entropy T*S EENTRO = 0.01090062
eigenvalues EBANDS = -2326.84128958
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.26117977 eV
energy without entropy = -415.27208039 energy(sigma->0) = -415.26481331
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11407
total energy-change (2. order) :-0.2665801E+00 (-0.5264637E-02)
number of electron 674.0000011 magnetization 6.3793348
augmentation part 200.0534526 magnetization 5.3225737
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.142795 electrons x Angstroem
Tr[quadrupol] -14246.654564
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000597 eV
added-field ion interaction -3.701035 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35355E+00 rms(broyden)= 0.35355E+00
rms(prec ) = 0.37168E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3791
16.2399 1.9902 1.8272 1.8272 1.4743 1.4743 0.8350 0.8350 0.7201 0.6439
0.6439 0.5167 0.3677 0.3229 0.3229 0.1051 0.3023 0.2650 0.2535 0.2078
0.1940 0.1835 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.95075202
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406408.85779786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.21375735
PAW double counting = 61384.55825209 -59760.89472592
entropy T*S EENTRO = 0.00794471
eigenvalues EBANDS = -2352.12176919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.52775982 eV
energy without entropy = -415.53570453 energy(sigma->0) = -415.53040806
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10848
total energy-change (2. order) :-0.5130837E+00 (-0.4200232E-02)
number of electron 674.0000011 magnetization 5.7863792
augmentation part 200.0982767 magnetization 4.7820148
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.133655 electrons x Angstroem
Tr[quadrupol] -14245.929405
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000523 eV
added-field ion interaction -2.267819 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24261E+00 rms(broyden)= 0.24261E+00
rms(prec ) = 0.25922E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4983
19.0793 2.0598 2.0598 1.7858 1.6959 1.6959 0.9290 0.9290 0.6515 0.6515
0.6805 0.5975 0.4612 0.1051 0.3707 0.3230 0.3230 0.3125 0.2571 0.2503
0.2077 0.1937 0.1672 0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.38404198
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406378.94725410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.45361783
PAW double counting = 61452.80026037 -59829.87906581
entropy T*S EENTRO = 0.00729972
eigenvalues EBANDS = -2382.47557050
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04084354 eV
energy without entropy = -416.04814326 energy(sigma->0) = -416.04327678
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10630
total energy-change (2. order) :-0.5504118E+00 (-0.3835532E-02)
number of electron 674.0000011 magnetization 4.7853402
augmentation part 200.1584812 magnetization 3.8159822
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.112558 electrons x Angstroem
Tr[quadrupol] -14245.093083
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000371 eV
added-field ion interaction -0.902358 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18727E+00 rms(broyden)= 0.18726E+00
rms(prec ) = 0.19902E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5469
20.8181 2.1703 2.1703 1.9322 1.9322 1.5201 0.9630 0.9630 0.6634 0.6634
0.6438 0.6438 0.5609 0.1051 0.3955 0.3229 0.3229 0.3312 0.3019 0.2584
0.2481 0.2077 0.1937 0.1672 0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.74965475
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406346.80957711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.64591434
PAW double counting = 61515.97946643 -59893.84387000
entropy T*S EENTRO = 0.00711247
eigenvalues EBANDS = -2414.93578320
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59125535 eV
energy without entropy = -416.59836781 energy(sigma->0) = -416.59362617
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10381
total energy-change (2. order) :-0.3010984E+00 (-0.1899309E-02)
number of electron 674.0000011 magnetization 3.9073693
augmentation part 200.1927116 magnetization 3.1212629
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.090208 electrons x Angstroem
Tr[quadrupol] -14244.489604
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000238 eV
added-field ion interaction -0.454037 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14003E+00 rms(broyden)= 0.14003E+00
rms(prec ) = 0.14656E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5448
21.6505 2.1304 2.1304 2.0661 2.0661 1.4863 0.9763 0.9763 0.6776 0.6776
0.6885 0.6885 0.5827 0.4412 0.1051 0.3230 0.3230 0.3550 0.3097 0.2653
0.2554 0.2487 0.2077 0.1937 0.1672 0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.19810858
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406324.61079542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.16611675
PAW double counting = 61540.82498613 -59919.10433089
entropy T*S EENTRO = 0.00557557
eigenvalues EBANDS = -2436.98784143
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89235374 eV
energy without entropy = -416.89792931 energy(sigma->0) = -416.89421226
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10405
total energy-change (2. order) :-0.1694294E+00 (-0.1162694E-02)
number of electron 674.0000011 magnetization 3.0615230
augmentation part 200.2159248 magnetization 2.4625589
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.040730 electrons x Angstroem
Tr[quadrupol] -14243.976811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000049 eV
added-field ion interaction -1.784793 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11440E+00 rms(broyden)= 0.11439E+00
rms(prec ) = 0.12358E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5351
22.2601 2.4138 2.4138 1.8823 1.8823 1.4583 0.9846 0.9846 0.7831 0.7831
0.6639 0.6639 0.5857 0.4969 0.1051 0.3757 0.3230 0.3230 0.3222 0.3009
0.2576 0.2500 0.2077 0.1936 0.1936 0.1673 0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.86754204
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406309.39918043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.88569091
PAW double counting = 61551.84099615 -59930.35601446
entropy T*S EENTRO = 0.00359158
eigenvalues EBANDS = -2450.52023589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06178311 eV
energy without entropy = -417.06537469 energy(sigma->0) = -417.06298030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10563
total energy-change (2. order) :-0.9413770E-01 (-0.8827470E-03)
number of electron 674.0000011 magnetization 2.1288390
augmentation part 200.2335187 magnetization 1.7079980
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.015171 electrons x Angstroem
Tr[quadrupol] -14243.603067
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.891126 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83551E-01 rms(broyden)= 0.83549E-01
rms(prec ) = 0.88455E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5192
22.6155 2.5663 2.5663 1.7949 1.7949 1.4574 1.0540 1.0540 0.8123 0.8123
0.6593 0.6593 0.5726 0.5726 0.4368 0.1051 0.3230 0.3230 0.3540 0.3082
0.2774 0.2574 0.2476 0.2077 0.1937 0.1672 0.1746 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.76125021
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406296.11796606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69445074
PAW double counting = 61563.54760052 -59942.28389666
entropy T*S EENTRO = 0.00144534
eigenvalues EBANDS = -2464.37463187
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15592081 eV
energy without entropy = -417.15736615 energy(sigma->0) = -417.15640259
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10847
total energy-change (2. order) :-0.1094075E+00 (-0.8251200E-03)
number of electron 674.0000011 magnetization 1.5125477
augmentation part 200.2430086 magnetization 1.2898046
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.013577 electrons x Angstroem
Tr[quadrupol] -14243.077877
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.878507 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80916E-01 rms(broyden)= 0.80914E-01
rms(prec ) = 0.88208E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5088
22.8846 2.6677 2.6677 1.6483 1.5816 1.5816 1.2300 1.2300 0.7632 0.7632
0.6617 0.6617 0.7204 0.6040 0.6040 0.1051 0.3894 0.3229 0.3229 0.3464
0.3091 0.2718 0.2571 0.2496 0.2077 0.1937 0.1730 0.1673 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.77387054
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406280.53319938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50769752
PAW double counting = 61569.38653964 -59948.24860122
entropy T*S EENTRO = -0.00060366
eigenvalues EBANDS = -2479.76685868
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.26532827 eV
energy without entropy = -417.26472461 energy(sigma->0) = -417.26512705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10908
total energy-change (2. order) :-0.6787157E-01 (-0.7194116E-03)
number of electron 674.0000011 magnetization 0.6816097
augmentation part 200.2362353 magnetization 0.5850323
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.019401 electrons x Angstroem
Tr[quadrupol] -14242.699554
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -1.255356 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57876E-01 rms(broyden)= 0.57874E-01
rms(prec ) = 0.61066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5192
23.4866 2.8301 2.8301 2.0290 1.4381 1.4381 1.3089 1.0910 1.0910 0.8068
0.8068 0.6647 0.6647 0.5816 0.5816 0.4889 0.1051 0.3228 0.3228 0.3661
0.3341 0.3082 0.2642 0.2554 0.2489 0.2077 0.1937 0.1730 0.1673 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.39701595
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406270.45943509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44520193
PAW double counting = 61552.55437576 -59931.18857993
entropy T*S EENTRO = -0.00059973
eigenvalues EBANDS = -2489.69700571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33319984 eV
energy without entropy = -417.33260011 energy(sigma->0) = -417.33299993
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11268
total energy-change (2. order) :-0.9154735E-01 (-0.8975672E-03)
number of electron 674.0000011 magnetization -0.1997579
augmentation part 200.2323789 magnetization -0.1288987
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.017466 electrons x Angstroem
Tr[quadrupol] -14242.267193
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction -1.078049 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53112E-01 rms(broyden)= 0.53110E-01
rms(prec ) = 0.55297E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5361
24.1033 2.9646 2.9646 2.0773 1.5801 1.5801 1.6373 1.0675 1.0675 0.8381
0.8381 0.6642 0.6642 0.6380 0.5761 0.5761 0.1051 0.3993 0.3229 0.3229
0.3555 0.3052 0.3026 0.2571 0.2511 0.2511 0.2077 0.1937 0.1729 0.1673
0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.57432535
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406256.99009881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33613949
PAW double counting = 61542.48690497 -59920.97821378
entropy T*S EENTRO = -0.00065545
eigenvalues EBANDS = -2503.46897593
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42474719 eV
energy without entropy = -417.42409174 energy(sigma->0) = -417.42452871
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11634
total energy-change (2. order) :-0.8898990E-01 (-0.1139862E-02)
number of electron 674.0000011 magnetization -0.4842200
augmentation part 200.2313086 magnetization -0.2485644
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.022871 electrons x Angstroem
Tr[quadrupol] -14241.792953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction -1.343392 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68325E-01 rms(broyden)= 0.68324E-01
rms(prec ) = 0.71901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5277
24.3158 3.7137 2.3770 2.3770 1.6914 1.5860 1.5860 1.1489 1.1489 0.8480
0.8480 0.6630 0.6630 0.6373 0.5935 0.5935 0.4267 0.1051 0.3229 0.3229
0.3520 0.3370 0.3121 0.2669 0.2591 0.2493 0.2077 0.2313 0.1937 0.1729
0.1672 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.30897633
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406242.56355088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21387658
PAW double counting = 61542.53428598 -59920.98949780
entropy T*S EENTRO = -0.00017504
eigenvalues EBANDS = -2517.63347924
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51373710 eV
energy without entropy = -417.51356206 energy(sigma->0) = -417.51367875
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11123
total energy-change (2. order) :-0.4627665E-01 (-0.4912832E-03)
number of electron 674.0000011 magnetization -0.4631740
augmentation part 200.2307950 magnetization -0.1864435
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.031392 electrons x Angstroem
Tr[quadrupol] -14241.573505
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction -1.750280 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60592E-01 rms(broyden)= 0.60591E-01
rms(prec ) = 0.62871E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5325
24.3615 4.6087 2.4691 2.4691 1.6218 1.5077 1.5077 1.3066 1.3066 0.8726
0.8726 0.6653 0.6653 0.6183 0.6183 0.5962 0.5465 0.1051 0.3229 0.3229
0.3875 0.3657 0.3115 0.2973 0.2590 0.2507 0.2507 0.2077 0.1937 0.1672
0.1679 0.1729 0.1757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.90207431
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406236.16024770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16000820
PAW double counting = 61542.38069162 -59920.80059604
entropy T*S EENTRO = 0.00035748
eigenvalues EBANDS = -2523.65812859
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.56001375 eV
energy without entropy = -417.56037123 energy(sigma->0) = -417.56013291
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11599
total energy-change (2. order) :-0.7154313E-01 (-0.6508976E-03)
number of electron 674.0000011 magnetization -0.2096887
augmentation part 200.2281659 magnetization 0.0356785
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.045226 electrons x Angstroem
Tr[quadrupol] -14241.403540
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000060 eV
added-field ion interaction -2.386613 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45965E-01 rms(broyden)= 0.45965E-01
rms(prec ) = 0.47349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5246
24.2536 5.1212 2.6049 2.6049 1.5061 1.5061 1.5423 1.3764 1.3764 0.9016
0.9016 0.6681 0.6681 0.6585 0.6585 0.5670 0.5670 0.4490 0.1051 0.3229
0.3229 0.3725 0.3526 0.3088 0.2869 0.2583 0.2493 0.2493 0.2077 0.1937
0.1729 0.1679 0.1673 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.26571037
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406231.82145745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10394590
PAW double counting = 61539.60010627 -59917.93077727
entropy T*S EENTRO = 0.00028137
eigenvalues EBANDS = -2527.46519304
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63155688 eV
energy without entropy = -417.63183825 energy(sigma->0) = -417.63165067
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11729
total energy-change (2. order) :-0.4930378E-01 (-0.5768324E-03)
number of electron 674.0000011 magnetization -0.1398933
augmentation part 200.2232220 magnetization 0.0196897
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.061790 electrons x Angstroem
Tr[quadrupol] -14241.307342
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000112 eV
added-field ion interaction -3.076381 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26372E-01 rms(broyden)= 0.26371E-01
rms(prec ) = 0.26921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5315
24.3087 5.8284 2.6347 2.6347 1.4958 1.4958 1.5185 1.5043 1.5043 0.9206
0.9206 0.7570 0.7570 0.6678 0.6678 0.5905 0.5767 0.5767 0.1051 0.3995
0.3677 0.3229 0.3229 0.3156 0.3083 0.2707 0.2579 0.2484 0.2484 0.2077
0.1937 0.1729 0.1673 0.1680 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.57589029
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406230.06783271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08431706
PAW double counting = 61536.04989506 -59914.27689353
entropy T*S EENTRO = -0.00000183
eigenvalues EBANDS = -2528.66206198
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68086066 eV
energy without entropy = -417.68085883 energy(sigma->0) = -417.68086005
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11436
total energy-change (2. order) :-0.6145651E-01 (-0.4087795E-03)
number of electron 674.0000011 magnetization -0.2076790
augmentation part 200.2215651 magnetization -0.0960843
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.077736 electrons x Angstroem
Tr[quadrupol] -14241.201273
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000177 eV
added-field ion interaction -3.638369 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18896E-01 rms(broyden)= 0.18895E-01
rms(prec ) = 0.20345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5707
24.5392 7.2002 2.6847 2.6847 1.8602 1.8602 1.4920 1.4920 1.2522 0.9279
0.9279 0.8302 0.8302 0.6667 0.6667 0.6503 0.6503 0.5913 0.5211 0.1051
0.3863 0.3229 0.3229 0.3637 0.3092 0.3092 0.2682 0.2577 0.2495 0.2466
0.2077 0.1937 0.1729 0.1672 0.1680 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.01383706
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406227.47751119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02840581
PAW double counting = 61537.74568251 -59915.96483161
entropy T*S EENTRO = -0.00021696
eigenvalues EBANDS = -2530.70350976
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74231717 eV
energy without entropy = -417.74210020 energy(sigma->0) = -417.74224485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11681
total energy-change (2. order) :-0.7032521E-01 (-0.3685248E-03)
number of electron 674.0000011 magnetization -0.1770256
augmentation part 200.2225805 magnetization -0.0766282
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.088432 electrons x Angstroem
Tr[quadrupol] -14241.098393
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000229 eV
added-field ion interaction -3.875137 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17770E-01 rms(broyden)= 0.17770E-01
rms(prec ) = 0.20215E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6057
24.6327 8.8701 2.8581 2.8581 1.8983 1.8983 1.5320 1.5320 1.1829 0.9904
0.9904 0.7988 0.7988 0.6672 0.6672 0.7345 0.7345 0.5853 0.5853 0.1051
0.4024 0.3229 0.3229 0.3651 0.3651 0.3085 0.3085 0.2669 0.2572 0.2493
0.2469 0.2077 0.1937 0.1729 0.1672 0.1680 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.77701724
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406224.35833857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95221029
PAW double counting = 61539.93808315 -59918.18527570
entropy T*S EENTRO = -0.00022232
eigenvalues EBANDS = -2533.55194345
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81264238 eV
energy without entropy = -417.81242006 energy(sigma->0) = -417.81256827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11840
total energy-change (2. order) :-0.9808410E-01 (-0.3459160E-03)
number of electron 674.0000011 magnetization -0.0786322
augmentation part 200.2238841 magnetization -0.0104881
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.098074 electrons x Angstroem
Tr[quadrupol] -14241.040806
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000281 eV
added-field ion interaction -4.005013 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12911E-01 rms(broyden)= 0.12910E-01
rms(prec ) = 0.13436E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6323
24.4766 10.4648 2.9993 2.9993 2.2016 1.5517 1.5517 1.4479 1.4479 1.0394
1.0394 1.0435 0.7839 0.7839 0.6674 0.6674 0.6211 0.6064 0.6064 0.5007
0.1051 0.3860 0.3694 0.3229 0.3229 0.3228 0.3099 0.2961 0.2657 0.2572
0.2495 0.2464 0.2077 0.1937 0.1729 0.1672 0.1680 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.64708852
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406222.58165746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85726549
PAW double counting = 61541.23742710 -59919.49586177
entropy T*S EENTRO = -0.00020080
eigenvalues EBANDS = -2535.19061452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91072648 eV
energy without entropy = -417.91052568 energy(sigma->0) = -417.91065955
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11018
total energy-change (2. order) :-0.4502330E-01 (-0.8472062E-04)
number of electron 674.0000011 magnetization -0.0347386
augmentation part 200.2243829 magnetization -0.0009292
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.105988 electrons x Angstroem
Tr[quadrupol] -14241.063675
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000329 eV
added-field ion interaction -3.695743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80024E-02 rms(broyden)= 0.80019E-02
rms(prec ) = 0.85100E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6345
24.3981 11.3160 3.0867 3.0867 2.3858 1.5515 1.5515 1.4973 1.4973 1.0584
1.0584 1.0102 0.8160 0.8160 0.6671 0.6671 0.6233 0.6233 0.5916 0.5319
0.1051 0.4103 0.3932 0.3229 0.3229 0.3651 0.3103 0.3091 0.2795 0.2664
0.2572 0.2493 0.2466 0.2077 0.1937 0.1729 0.1672 0.1680 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.95631168
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406222.60453163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81600746
PAW double counting = 61543.49164102 -59921.77452744
entropy T*S EENTRO = -0.00024738
eigenvalues EBANDS = -2535.45623045
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.95574978 eV
energy without entropy = -417.95550239 energy(sigma->0) = -417.95566731
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10419
total energy-change (2. order) :-0.1061989E-01 (-0.2389683E-04)
number of electron 674.0000011 magnetization -0.0192165
augmentation part 200.2257838 magnetization -0.0009237
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.110759 electrons x Angstroem
Tr[quadrupol] -14241.080408
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000359 eV
added-field ion interaction -3.531647 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48752E-02 rms(broyden)= 0.48748E-02
rms(prec ) = 0.56086E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6249
24.3616 11.6801 3.1004 3.1004 2.4258 1.5456 1.5456 1.5964 1.5964 1.0719
1.0437 1.0437 0.8299 0.8299 0.6675 0.6675 0.6698 0.6698 0.6138 0.5526
0.5526 0.1051 0.3229 0.3229 0.3903 0.3721 0.3450 0.3075 0.3075 0.2077
0.2701 0.2595 0.2559 0.2463 0.2498 0.1937 0.1729 0.1672 0.1680 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.12037729
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406222.79404638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80425776
PAW double counting = 61545.33421293 -59923.64689145
entropy T*S EENTRO = -0.00031512
eigenvalues EBANDS = -2535.39979167
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96636967 eV
energy without entropy = -417.96605455 energy(sigma->0) = -417.96626463
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8825
total energy-change (2. order) :-0.1760915E-02 (-0.8298791E-05)
number of electron 674.0000011 magnetization -0.0047402
augmentation part 200.2261079 magnetization 0.0078101
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.113343 electrons x Angstroem
Tr[quadrupol] -14241.105426
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000376 eV
added-field ion interaction -3.275867 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34967E-02 rms(broyden)= 0.34964E-02
rms(prec ) = 0.39544E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6119
24.3360 11.8614 3.1114 3.1114 2.4409 1.6995 1.6995 1.5385 1.5385 1.2122
1.0547 1.0547 0.8485 0.8485 0.6674 0.6674 0.6986 0.6986 0.6734 0.5810
0.5810 0.1051 0.3906 0.3906 0.3229 0.3229 0.3611 0.3139 0.3139 0.2979
0.2077 0.2662 0.2574 0.2528 0.2470 0.2482 0.1937 0.1729 0.1672 0.1680
0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.37613991
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406223.17895479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80390436
PAW double counting = 61545.04161972 -59923.35790716
entropy T*S EENTRO = -0.00031238
eigenvalues EBANDS = -2535.26844722
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96813058 eV
energy without entropy = -417.96781820 energy(sigma->0) = -417.96802646
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8377
total energy-change (2. order) :-0.6502984E-03 (-0.5276481E-05)
number of electron 674.0000011 magnetization 0.0077835
augmentation part 200.2260790 magnetization 0.0146923
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.115808 electrons x Angstroem
Tr[quadrupol] -14241.134625
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000392 eV
added-field ion interaction -3.001576 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24289E-02 rms(broyden)= 0.24286E-02
rms(prec ) = 0.26059E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6012
24.2978 11.9355 3.1544 3.1544 2.4936 1.8256 1.8256 1.5330 1.5330 1.2833
1.0984 1.0984 0.8656 0.8656 0.6675 0.6675 0.7142 0.7142 0.7166 0.5967
0.5967 0.4701 0.1051 0.4012 0.3229 0.3229 0.3773 0.3623 0.3099 0.3099
0.2899 0.2077 0.1937 0.2665 0.2574 0.2459 0.2486 0.2486 0.1729 0.1672
0.1680 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.65041477
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406223.77346747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80539699
PAW double counting = 61544.35019899 -59922.66771811
entropy T*S EENTRO = -0.00033052
eigenvalues EBANDS = -2534.94910250
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96878088 eV
energy without entropy = -417.96845036 energy(sigma->0) = -417.96867071
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7297
total energy-change (2. order) :-0.3437093E-03 (-0.1830002E-05)
number of electron 674.0000011 magnetization 0.0204946
augmentation part 200.2259924 magnetization 0.0233000
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.119788 electrons x Angstroem
Tr[quadrupol] -14240.916791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000420 eV
added-field ion interaction -7.393589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30469E-02 rms(broyden)= 0.30466E-02
rms(prec ) = 0.41907E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5861
24.2741 12.0023 3.0480 3.0480 2.5858 1.9770 1.9770 1.5366 1.5366 1.3182
1.1579 1.1579 0.8819 0.8819 0.7762 0.7762 0.6674 0.6674 0.6808 0.6106
0.6106 0.5372 0.1051 0.4107 0.3800 0.3800 0.3229 0.3229 0.3374 0.3065
0.3065 0.2847 0.2077 0.1937 0.2654 0.2573 0.2498 0.2455 0.2455 0.1729
0.1672 0.1680 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.25837401
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406224.19782291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80565907
PAW double counting = 61544.44658827 -59922.77145848
entropy T*S EENTRO = -0.00035528
eigenvalues EBANDS = -2530.12593624
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96912459 eV
energy without entropy = -417.96876931 energy(sigma->0) = -417.96900616
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7051
total energy-change (2. order) :-0.2749447E-03 (-0.1430745E-05)
number of electron 674.0000011 magnetization 0.0172644
augmentation part 200.2256954 magnetization 0.0159000
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.124211 electrons x Angstroem
Tr[quadrupol] -14240.828915
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000451 eV
added-field ion interaction -9.519562 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33056E-02 rms(broyden)= 0.33054E-02
rms(prec ) = 0.48323E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5765
24.2950 12.0497 2.9639 2.9639 2.6158 2.6158 1.5370 1.5370 1.5286 1.5286
1.2126 1.0781 1.0781 0.8566 0.8566 0.8765 0.6673 0.6673 0.6511 0.6511
0.5873 0.5873 0.5199 0.1051 0.3920 0.3920 0.3229 0.3229 0.3617 0.3230
0.3059 0.3059 0.2077 0.1937 0.2749 0.2646 0.2574 0.2491 0.2470 0.2434
0.1729 0.1672 0.1680 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.13236942
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406224.70227293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80753109
PAW double counting = 61543.98802298 -59922.31170063
entropy T*S EENTRO = -0.00035382
eigenvalues EBANDS = -2527.49882261
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96939954 eV
energy without entropy = -417.96904572 energy(sigma->0) = -417.96928160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6709
total energy-change (2. order) :-0.4473186E-03 (-0.7550481E-06)
number of electron 674.0000011 magnetization 0.0096735
augmentation part 200.2257732 magnetization 0.0082527
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.125861 electrons x Angstroem
Tr[quadrupol] -14240.778006
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000463 eV
added-field ion interaction -10.772588 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13094E-02 rms(broyden)= 0.13090E-02
rms(prec ) = 0.15251E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6157
24.1801 12.0347 3.7960 2.4484 2.1790 2.1790 1.5213 1.5213 1.3646 1.3646
1.0582 0.8791 0.8791 0.7049 0.7049 0.6131 0.6131 0.5491 0.4901 0.4901
0.0849 0.4000 0.3887 0.3558 0.1729 0.1650 0.1674 0.1681 0.1937 0.2077
0.3193 0.3141 0.3061 0.2803 0.2725 0.2618 0.2559 0.2518 0.2435 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.87933209
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406224.97096937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80806961
PAW double counting = 61543.51813706 -59921.84010481
entropy T*S EENTRO = -0.00034450
eigenvalues EBANDS = -2525.97979391
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96984685 eV
energy without entropy = -417.96950236 energy(sigma->0) = -417.96973202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6626
total energy-change (2. order) :-0.3477326E-03 (-0.6221197E-06)
number of electron 674.0000011 magnetization 0.0047066
augmentation part 200.2259998 magnetization 0.0046791
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.126365 electrons x Angstroem
Tr[quadrupol] -14240.763057
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000467 eV
added-field ion interaction -11.192742 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10067E-02 rms(broyden)= 0.10063E-02
rms(prec ) = 0.11867E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5934
24.1796 12.0197 3.8526 2.4933 2.1914 2.1914 1.5215 1.5215 1.6145 1.1784
1.1784 0.8768 0.8768 0.7087 0.7087 0.6039 0.6039 0.5638 0.5125 0.5125
0.0693 0.4295 0.3949 0.3644 0.3446 0.1729 0.1650 0.1674 0.1681 0.1938
0.2077 0.3221 0.3082 0.2962 0.2758 0.2758 0.2634 0.2565 0.2515 0.2431
0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.45917425
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406225.14846071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80734120
PAW double counting = 61543.57697037 -59921.90349465
entropy T*S EENTRO = -0.00034262
eigenvalues EBANDS = -2525.37720940
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97019459 eV
energy without entropy = -417.96985197 energy(sigma->0) = -417.97008038
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5141
total energy-change (2. order) :-0.2009312E-03 (-0.1776285E-06)
number of electron 674.0000011 magnetization 0.0009828
augmentation part 200.2259223 magnetization 0.0021703
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.126563 electrons x Angstroem
Tr[quadrupol] -14240.764544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000469 eV
added-field ion interaction -11.210248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94598E-03 rms(broyden)= 0.94560E-03
rms(prec ) = 0.12509E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5847
24.2076 11.9909 3.9326 2.6003 2.1685 2.0486 2.0486 1.5161 1.5161 1.1909
1.1909 0.9004 0.9004 0.7410 0.7410 0.6523 0.6523 0.5952 0.5952 0.5285
0.5285 0.0753 0.3969 0.3900 0.3517 0.1729 0.1650 0.1673 0.1682 0.3243
0.3208 0.1938 0.2077 0.3044 0.2793 0.2793 0.2655 0.2577 0.2428 0.2518
0.2518 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.44166706
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406225.30459314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80768184
PAW double counting = 61543.36364407 -59921.68934677
entropy T*S EENTRO = -0.00034420
eigenvalues EBANDS = -2525.20493135
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97039552 eV
energy without entropy = -417.97005132 energy(sigma->0) = -417.97028078
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4654
total energy-change (2. order) :-0.2474109E-03 (-0.1033977E-06)
number of electron 674.0000011 magnetization -0.0029723
augmentation part 200.2258357 magnetization -0.0009255
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.126844 electrons x Angstroem
Tr[quadrupol] -14240.764028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000471 eV
added-field ion interaction -11.235153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66156E-03 rms(broyden)= 0.66102E-03
rms(prec ) = 0.81920E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5846
24.2219 11.9605 4.1365 2.9809 2.3246 2.0612 2.0612 1.5150 1.5150 1.2777
1.2777 0.9492 0.9492 0.8025 0.8025 0.6421 0.6421 0.6189 0.6189 0.5240
0.5240 0.0755 0.4315 0.3964 0.3765 0.3583 0.1729 0.1650 0.1673 0.1682
0.1938 0.2077 0.3222 0.3180 0.3046 0.2784 0.2784 0.2653 0.2575 0.2427
0.2512 0.2512 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.41675976
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406225.44833201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80798999
PAW double counting = 61543.25225568 -59921.57763278
entropy T*S EENTRO = -0.00034076
eigenvalues EBANDS = -2525.03716979
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97064293 eV
energy without entropy = -417.97030217 energy(sigma->0) = -417.97052934
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5118
total energy-change (2. order) :-0.3801036E-03 (-0.1718204E-06)
number of electron 674.0000011 magnetization -0.0012425
augmentation part 200.2257657 magnetization 0.0014514
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.126961 electrons x Angstroem
Tr[quadrupol] -14240.780950
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000472 eV
added-field ion interaction -10.866762 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54455E-03 rms(broyden)= 0.54390E-03
rms(prec ) = 0.61359E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5786
24.2223 11.9609 4.5161 3.1549 2.2093 2.0774 2.0774 1.5363 1.5363 1.3426
1.3426 0.9192 0.9192 0.9130 0.8630 0.6482 0.6482 0.6332 0.6332 0.6003
0.5253 0.5253 0.0775 0.4007 0.3961 0.3547 0.3547 0.1729 0.1650 0.1673
0.1682 0.1938 0.2077 0.3214 0.3090 0.3035 0.2766 0.2766 0.2642 0.2567
0.2424 0.2513 0.2476 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.78514953
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406225.60961431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80819043
PAW double counting = 61543.20597895 -59921.53161615
entropy T*S EENTRO = -0.00034401
eigenvalues EBANDS = -2525.24459445
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97102303 eV
energy without entropy = -417.97067902 energy(sigma->0) = -417.97090836
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4666
total energy-change (2. order) :-0.3022306E-03 (-0.2226554E-06)
number of electron 674.0000011 magnetization -0.0002059
augmentation part 200.2256959 magnetization 0.0016469
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.127008 electrons x Angstroem
Tr[quadrupol] -14240.816982
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000472 eV
added-field ion interaction -10.112827 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41071E-03 rms(broyden)= 0.40986E-03
rms(prec ) = 0.49456E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5311
20.5285 11.7680 4.1210 2.8687 2.1635 2.1635 1.5541 1.5541 1.3578 1.3578
0.8771 0.8771 0.8986 0.7210 0.7210 0.6478 0.5516 0.5516 0.0635 0.5082
0.3989 0.3989 0.3846 0.1934 0.1727 0.1650 0.1682 0.1676 0.3439 0.3270
0.3062 0.3062 0.2860 0.2800 0.2361 0.2621 0.2536 0.2427 0.2468 0.2499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.53908413
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406225.76113547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80845278
PAW double counting = 61543.25133844 -59921.57764874
entropy T*S EENTRO = -0.00034294
eigenvalues EBANDS = -2525.84690043
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97132526 eV
energy without entropy = -417.97098232 energy(sigma->0) = -417.97121095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3597
total energy-change (2. order) :-0.2134715E-03 (-0.7889377E-07)
number of electron 674.0000011 magnetization -0.0008376
augmentation part 200.2256927 magnetization 0.0004888
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.126784 electrons x Angstroem
Tr[quadrupol] -14240.852248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000470 eV
added-field ion interaction -9.338477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45338E-03 rms(broyden)= 0.45261E-03
rms(prec ) = 0.60193E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5328
20.6501 11.7605 4.1927 3.4006 2.2059 2.2059 1.5417 1.5417 1.3732 1.3732
1.0466 0.8728 0.8728 0.7797 0.7693 0.6708 0.5816 0.5636 0.5636 0.0636
0.4199 0.4199 0.3986 0.3786 0.1934 0.1726 0.1650 0.1681 0.1678 0.3420
0.3233 0.3034 0.3034 0.2871 0.2816 0.2365 0.2624 0.2429 0.2536 0.2469
0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.31343551
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406225.78567692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80826514
PAW double counting = 61543.32703287 -59921.65391841
entropy T*S EENTRO = -0.00034369
eigenvalues EBANDS = -2526.59616021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97153873 eV
energy without entropy = -417.97119504 energy(sigma->0) = -417.97142417
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3651
total energy-change (2. order) :-0.2294167E-03 (-0.6098044E-07)
number of electron 674.0000011 magnetization -0.0009312
augmentation part 200.2256763 magnetization 0.0002734
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.126718 electrons x Angstroem
Tr[quadrupol] -14240.887322
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000470 eV
added-field ion interaction -8.577478 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30746E-03 rms(broyden)= 0.30633E-03
rms(prec ) = 0.35888E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5355
20.6361 11.7615 4.5393 3.7588 2.2336 2.2336 1.5304 1.5304 1.4921 1.3357
1.3357 0.8798 0.8798 0.8499 0.7184 0.6780 0.6780 0.5632 0.5632 0.0645
0.4950 0.4036 0.4036 0.3825 0.3686 0.1935 0.1727 0.1650 0.1681 0.1677
0.3271 0.3233 0.3028 0.3028 0.2812 0.2812 0.2382 0.2595 0.2557 0.2424
0.2465 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.07443589
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406225.84626844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80824736
PAW double counting = 61543.33157807 -59921.65867375
entropy T*S EENTRO = -0.00034476
eigenvalues EBANDS = -2527.29656950
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97176815 eV
energy without entropy = -417.97142339 energy(sigma->0) = -417.97165323
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3819
total energy-change (2. order) :-0.1754717E-03 (-0.6422590E-07)
number of electron 674.0000011 magnetization -0.0014410
augmentation part 200.2256584 magnetization -0.0004539
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.126746 electrons x Angstroem
Tr[quadrupol] -14240.903889
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000470 eV
added-field ion interaction -8.201182 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20845E-03 rms(broyden)= 0.20677E-03
rms(prec ) = 0.21698E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5451
20.5867 11.7619 5.4185 3.8848 2.2822 2.2822 1.7654 1.5439 1.5439 1.3653
1.3653 0.8862 0.8862 0.8632 0.7518 0.7127 0.7127 0.5736 0.5736 0.5215
0.0659 0.4354 0.3961 0.3961 0.3819 0.3496 0.1934 0.1726 0.1650 0.1681
0.1677 0.3235 0.3029 0.3029 0.2918 0.2777 0.2737 0.2382 0.2575 0.2575
0.2424 0.2465 0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.45073084
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406225.89504180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80823562
PAW double counting = 61543.32955388 -59921.65674375
entropy T*S EENTRO = -0.00034604
eigenvalues EBANDS = -2527.62415935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97194362 eV
energy without entropy = -417.97159758 energy(sigma->0) = -417.97182828
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3660
total energy-change (2. order) :-0.1436117E-03 (-0.6154181E-07)
number of electron 674.0000011 magnetization -0.0015161
augmentation part 200.2256558 magnetization -0.0006234
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.126634 electrons x Angstroem
Tr[quadrupol] -14240.939803
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000469 eV
added-field ion interaction -7.438254 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20537E-03 rms(broyden)= 0.20368E-03
rms(prec ) = 0.23284E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5586
20.5888 11.7389 6.3878 3.9483 2.4412 2.2882 1.8334 1.5477 1.5477 1.4178
1.4178 1.0414 0.8864 0.8864 0.8450 0.7261 0.6798 0.5773 0.5773 0.5785
0.0555 0.5201 0.4150 0.4150 0.3893 0.3782 0.1933 0.1726 0.1650 0.1681
0.1678 0.3362 0.3239 0.3038 0.3038 0.2796 0.2796 0.2385 0.2423 0.2647
0.2574 0.2574 0.2464 0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.21365968
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406225.92610903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80817507
PAW double counting = 61543.31515709 -59921.64230596
entropy T*S EENTRO = -0.00034602
eigenvalues EBANDS = -2528.35614504
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97208723 eV
energy without entropy = -417.97174121 energy(sigma->0) = -417.97197189
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3351
total energy-change (2. order) :-0.7649102E-04 (-0.4366620E-07)
number of electron 674.0000011 magnetization -0.0015707
augmentation part 200.2256493 magnetization -0.0008176
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.126558 electrons x Angstroem
Tr[quadrupol] -14240.976292
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000469 eV
added-field ion interaction -6.678614 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14848E-03 rms(broyden)= 0.14612E-03
rms(prec ) = 0.15969E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2781
12.0188 6.2460 6.2460 3.5582 2.5649 2.1542 1.9482 1.4606 1.4606 1.1187
1.1187 0.8520 0.8520 0.7188 0.7078 0.7078 0.5657 0.5657 0.0648 0.4911
0.4911 0.3984 0.3975 0.3728 0.1725 0.1678 0.1681 0.1650 0.3292 0.3292
0.3221 0.3107 0.2874 0.2823 0.2421 0.2454 0.2486 0.2511 0.2625 0.2593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.97330091
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406225.93341645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80814603
PAW double counting = 61543.30175203 -59921.62877607
entropy T*S EENTRO = -0.00034745
eigenvalues EBANDS = -2529.10864971
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97216373 eV
energy without entropy = -417.97181627 energy(sigma->0) = -417.97204791
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3217
total energy-change (2. order) :-0.3607530E-04 (-0.3888783E-07)
number of electron 674.0000011 magnetization -0.0008959
augmentation part 200.2256479 magnetization -0.0002725
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.126539 electrons x Angstroem
Tr[quadrupol] -14241.013588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000468 eV
added-field ion interaction -5.922526 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12465E-03 rms(broyden)= 0.12184E-03
rms(prec ) = 0.14183E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2937
12.0433 7.4966 5.6987 3.6896 2.6361 2.2008 1.9608 1.5955 1.5147 1.1352
1.1352 0.9198 0.9198 0.7453 0.7453 0.7072 0.6751 0.5478 0.5478 0.0700
0.4619 0.4619 0.3982 0.3752 0.1725 0.1649 0.1677 0.1681 0.3509 0.3310
0.3187 0.3134 0.3022 0.2821 0.2821 0.2419 0.2449 0.2483 0.2516 0.2626
0.2588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.72938895
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406225.93866431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80813105
PAW double counting = 61543.28071308 -59921.60763460
entropy T*S EENTRO = -0.00034569
eigenvalues EBANDS = -2529.85961525
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97219980 eV
energy without entropy = -417.97185411 energy(sigma->0) = -417.97208457
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3112
total energy-change (2. order) :-0.2791244E-04 (-0.3512592E-07)
number of electron 674.0000011 magnetization -0.0005713
augmentation part 200.2256365 magnetization -0.0002020
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.126559 electrons x Angstroem
Tr[quadrupol] -14241.070022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000469 eV
added-field ion interaction -4.790655 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84814E-04 rms(broyden)= 0.80614E-04
rms(prec ) = 0.97022E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3039
12.1091 8.4743 5.4009 3.6846 2.7288 2.2301 2.0217 1.7887 1.4660 1.1435
1.1435 0.9840 0.9840 0.7740 0.7356 0.7128 0.7128 0.6189 0.5474 0.5474
0.0611 0.4612 0.4027 0.3833 0.1725 0.1675 0.1681 0.1649 0.3618 0.3304
0.3304 0.3209 0.3116 0.2828 0.2828 0.2351 0.2413 0.2459 0.2482 0.2648
0.2648 0.2555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.86126003
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406225.93472928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80812437
PAW double counting = 61543.28330231 -59921.61017722
entropy T*S EENTRO = -0.00034735
eigenvalues EBANDS = -2530.99548754
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97222771 eV
energy without entropy = -417.97188036 energy(sigma->0) = -417.97211193
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2736
total energy-change (2. order) :-0.1317558E-04 (-0.1809572E-07)
number of electron 674.0000011 magnetization -0.0007998
augmentation part 200.2256338 magnetization -0.0005570
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.126580 electrons x Angstroem
Tr[quadrupol] -14241.107878
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000469 eV
added-field ion interaction -4.036117 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64690E-04 rms(broyden)= 0.59087E-04
rms(prec ) = 0.72760E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3142
12.2005 9.0947 5.6081 3.6395 2.8144 2.1423 2.1423 1.9176 1.4315 1.1313
1.1313 1.1416 0.8805 0.8805 0.7415 0.7257 0.7257 0.6129 0.5844 0.5463
0.5463 0.0574 0.4575 0.4003 0.3778 0.1726 0.1676 0.1681 0.1650 0.2019
0.3448 0.3331 0.3222 0.3040 0.3040 0.3062 0.2755 0.2644 0.2425 0.2498
0.2498 0.2482 0.2576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.61579778
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406225.92983942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80810289
PAW double counting = 61543.28701947 -59921.61389497
entropy T*S EENTRO = -0.00034664
eigenvalues EBANDS = -2531.75490697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97224089 eV
energy without entropy = -417.97189425 energy(sigma->0) = -417.97212534
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2638
total energy-change (2. order) :-0.7455914E-05 (-0.1743517E-07)
number of electron 674.0000011 magnetization -0.0007998
augmentation part 200.2256338 magnetization -0.0005570
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.126576 electrons x Angstroem
Tr[quadrupol] -14241.126772
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000469 eV
added-field ion interaction -3.658332 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.99358225
Ewald energy TEWEN = 356311.66519366
-Hartree energ DENC = -406225.92077129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80805211
PAW double counting = 61543.29186015 -59921.61877614
entropy T*S EENTRO = -0.00034645
eigenvalues EBANDS = -2532.14167595
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97224834 eV
energy without entropy = -417.97190190 energy(sigma->0) = -417.97213286
--------------------------------------------------------------------------------------------------------
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 -73.8331 2 -73.8360 3 -73.8462 4 -73.8523 5 -73.8181
6 -73.8178 7 -73.8257 8 -73.8227 9 -73.8598 10 -73.8318
11 -73.8503 12 -73.8308 13 -73.8438 14 -73.8485 15 -73.8504
16 -73.8303 17 -74.3621 18 -74.3632 19 -74.3455 20 -74.3340
21 -74.3663 22 -74.3610 23 -74.3448 24 -74.3611 25 -74.3314
26 -74.3574 27 -74.3553 28 -74.3628 29 -74.3694 30 -74.3709
31 -74.3658 32 -74.3319 33 -74.3625 34 -74.3512 35 -74.3614
36 -74.3622 37 -74.3629 38 -74.3519 39 -74.3564 40 -74.3656
41 -74.3345 42 -74.3488 43 -74.3454 44 -74.3339 45 -74.3263
46 -74.3521 47 -74.3744 48 -74.3533 49 -73.8423 50 -73.8599
51 -73.8638 52 -73.8701 53 -74.2019 54 -73.8185 55 -73.8517
56 -73.8660 57 -73.8722 58 -73.8483 59 -73.8517 60 -73.8396
61 -73.8683 62 -73.8384 63 -73.8158 64 -73.8646 65 -40.1272
66 -39.7068 67 -39.4900 68 -40.5858 69 -76.8463 70 -77.1241
71 -76.9424 72 -75.9420 73 -95.1065
E-fermi : -0.1939 XC(G=0): -5.1126 alpha+bet : -5.3892
Fermi energy: -0.1938879747
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4674 1.00000
2 -21.4694 1.00000
3 -21.0136 1.00000
4 -20.5343 1.00000
5 -12.6488 1.00000
6 -9.7810 1.00000
7 -9.7221 1.00000
8 -9.3417 1.00000
9 -8.4377 1.00000
10 -7.9622 1.00000
11 -7.9427 1.00000
12 -7.9403 1.00000
13 -7.9362 1.00000
14 -7.9342 1.00000
15 -7.9318 1.00000
16 -7.7016 1.00000
17 -7.3078 1.00000
18 -7.2591 1.00000
19 -7.1339 1.00000
20 -7.0101 1.00000
21 -7.0062 1.00000
22 -6.9984 1.00000
23 -6.9333 1.00000
24 -6.8683 1.00000
25 -6.8657 1.00000
26 -6.8641 1.00000
27 -6.8565 1.00000
28 -6.8542 1.00000
29 -6.8504 1.00000
30 -6.8474 1.00000
31 -6.8379 1.00000
32 -6.6159 1.00000
33 -6.4033 1.00000
34 -6.4010 1.00000
35 -6.3840 1.00000
36 -6.1162 1.00000
37 -6.1137 1.00000
38 -6.1091 1.00000
39 -6.1054 1.00000
40 -6.1023 1.00000
41 -6.1004 1.00000
42 -6.0992 1.00000
43 -6.0969 1.00000
44 -6.0942 1.00000
45 -6.0892 1.00000
46 -6.0860 1.00000
47 -6.0833 1.00000
48 -6.0829 1.00000
49 -6.0778 1.00000
50 -6.0742 1.00000
51 -6.0103 1.00000
52 -6.0064 1.00000
53 -6.0020 1.00000
54 -5.9413 1.00000
55 -5.9361 1.00000
56 -5.9287 1.00000
57 -5.9279 1.00000
58 -5.9241 1.00000
59 -5.9124 1.00000
60 -5.7634 1.00000
61 -5.7583 1.00000
62 -5.7527 1.00000
63 -5.7448 1.00000
64 -5.7358 1.00000
65 -5.7220 1.00000
66 -5.6227 1.00000
67 -5.6168 1.00000
68 -5.6133 1.00000
69 -5.6116 1.00000
70 -5.6052 1.00000
71 -5.6024 1.00000
72 -5.4627 1.00000
73 -5.2818 1.00000
74 -5.2703 1.00000
75 -5.2668 1.00000
76 -5.2658 1.00000
77 -5.2613 1.00000
78 -5.2550 1.00000
79 -5.2003 1.00000
80 -5.1771 1.00000
81 -5.1722 1.00000
82 -5.1232 1.00000
83 -5.1127 1.00000
84 -5.1117 1.00000
85 -5.1035 1.00000
86 -5.0967 1.00000
87 -5.0953 1.00000
88 -5.0689 1.00000
89 -5.0680 1.00000
90 -5.0642 1.00000
91 -5.0634 1.00000
92 -5.0575 1.00000
93 -5.0527 1.00000
94 -5.0405 1.00000
95 -4.7220 1.00000
96 -4.6732 1.00000
97 -4.6614 1.00000
98 -4.6610 1.00000
99 -4.6481 1.00000
100 -4.6418 1.00000
101 -4.6214 1.00000
102 -4.6074 1.00000
103 -4.6053 1.00000
104 -4.6028 1.00000
105 -4.6000 1.00000
106 -4.5962 1.00000
107 -4.5933 1.00000
108 -4.5905 1.00000
109 -4.5876 1.00000
110 -4.5855 1.00000
111 -4.5799 1.00000
112 -4.5743 1.00000
113 -4.5076 1.00000
114 -4.4663 1.00000
115 -4.4626 1.00000
116 -4.4606 1.00000
117 -4.4565 1.00000
118 -4.4518 1.00000
119 -4.3410 1.00000
120 -4.1924 1.00000
121 -4.1872 1.00000
122 -4.1851 1.00000
123 -4.1776 1.00000
124 -4.1742 1.00000
125 -4.1675 1.00000
126 -4.1636 1.00000
127 -4.1587 1.00000
128 -4.1424 1.00000
129 -4.1071 1.00000
130 -4.0953 1.00000
131 -4.0759 1.00000
132 -4.0509 1.00000
133 -4.0293 1.00000
134 -4.0184 1.00000
135 -4.0170 1.00000
136 -4.0077 1.00000
137 -4.0063 1.00000
138 -3.9911 1.00000
139 -3.9008 1.00000
140 -3.8859 1.00000
141 -3.8789 1.00000
142 -3.8754 1.00000
143 -3.8747 1.00000
144 -3.8663 1.00000
145 -3.8468 1.00000
146 -3.8455 1.00000
147 -3.8355 1.00000
148 -3.8188 1.00000
149 -3.7352 1.00000
150 -3.7322 1.00000
151 -3.6900 1.00000
152 -3.6518 1.00000
153 -3.6468 1.00000
154 -3.6440 1.00000
155 -3.6412 1.00000
156 -3.6282 1.00000
157 -3.6087 1.00000
158 -3.5414 1.00000
159 -3.5266 1.00000
160 -3.5228 1.00000
161 -3.4051 1.00000
162 -3.3947 1.00000
163 -3.3904 1.00000
164 -3.3875 1.00000
165 -3.3817 1.00000
166 -3.3764 1.00000
167 -3.3101 1.00000
168 -3.2922 1.00000
169 -3.2898 1.00000
170 -3.2883 1.00000
171 -3.2777 1.00000
172 -3.2758 1.00000
173 -3.2700 1.00000
174 -3.2642 1.00000
175 -3.2222 1.00000
176 -3.2179 1.00000
177 -3.2172 1.00000
178 -3.2042 1.00000
179 -3.1967 1.00000
180 -3.1951 1.00000
181 -3.1915 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) -37.79326
E6 (eV) : -19.9931
E8 (eV) : -17.8001
% 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 391748.23057391576.92520************ -254.05577 -157.95289 116.97268
Hartree402069.76805401904.90876************ -210.48223 -138.10006 83.85004
E(xc) -2991.14561 -2991.07330 -3009.35900 -0.14128 -0.12682 0.11083
Local ************************812607.54204 461.73194 301.57556 -194.84285
n-local 304.42316 300.34149 241.79414 0.74468 1.91789 2.35160
augment 3337.34993 3339.16539 3448.98725 -0.39672 -1.51369 -0.98260
Kinetic 9876.66492 9863.02150 10141.36550 2.44824 -4.91586 -6.64464
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.76752 -39.71317 -26.90570 0.02811 0.01974 -0.00978
-------------------------------------------------------------------------------------
Total -68.74526 -68.53903 -5.49459 -0.12302 0.90387 0.80528
in kB -35.61397 -35.50713 -2.84651 -0.06373 0.46826 0.41718
external pressure = -24.66 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)
-----------------------------------------------------------------------------------
10.96424 6.34938 0.04050 0.001990 0.002506 0.003632
9.58041 8.75207 0.03908 0.003107 0.000214 0.010034
8.19458 6.35206 0.06018 0.003716 -0.002124 0.007197
6.80874 8.75016 0.06111 0.001630 0.004310 0.004480
12.34870 3.94902 0.03450 0.000873 -0.000455 -0.003331
10.96611 1.54937 0.04190 -0.001048 0.003432 0.003561
9.58124 3.95024 0.04638 0.001730 -0.001112 0.002961
2.64998 1.54962 0.02951 -0.000573 0.002715 0.004087
15.12497 8.75095 0.06231 -0.001807 0.001776 0.002692
13.73708 6.35230 0.04621 -0.000795 -0.001999 0.005059
12.35025 8.75133 0.04696 0.000430 0.000085 0.003859
5.42436 6.35218 0.06118 -0.001095 -0.000408 0.002683
8.19552 1.54955 0.04477 0.001025 0.001411 0.007967
6.81130 3.95076 0.05606 -0.000668 0.000876 -0.001276
5.42269 1.54845 0.04513 0.001505 0.003741 -0.004246
4.03702 3.94938 0.04115 -0.001787 0.002333 -0.005409
12.34938 7.14519 2.33802 -0.002111 -0.004432 0.006337
10.96085 4.74179 2.34110 0.001075 -0.003510 -0.004075
9.57803 7.15002 2.34326 -0.002826 -0.004777 0.008126
13.73449 4.74426 2.32713 0.003341 -0.004987 0.007474
10.96382 9.54517 2.34312 -0.000171 0.000012 -0.001166
4.03393 2.34285 2.33029 -0.001742 -0.000326 -0.000702
8.19543 9.54558 2.33773 -0.005297 -0.001239 0.004689
12.34525 2.33698 2.33042 0.002546 0.001466 0.002154
8.18900 4.74852 2.35640 -0.008651 -0.004785 0.006466
6.80206 7.14168 2.37325 -0.003030 -0.008183 0.003854
5.42007 4.74427 2.34985 -0.005388 -0.002054 0.010125
15.12484 7.14185 2.36146 -0.001426 -0.009836 0.002589
9.57957 2.33974 2.34271 -0.005656 -0.000188 0.006890
13.73415 9.54292 2.34691 -0.002436 -0.003259 0.004704
6.80758 2.34272 2.34283 -0.006917 -0.002798 0.001544
16.50863 9.53178 2.36076 -0.004188 -0.001690 0.001937
5.42197 3.12753 4.59378 -0.005363 0.000570 0.001886
4.02766 5.52900 4.60124 0.005943 0.000585 0.013246
2.62816 3.12898 4.57437 0.017223 0.001630 0.003382
12.33833 5.52987 4.58676 0.005325 -0.005930 -0.005840
6.81139 0.73957 4.60296 -0.006352 -0.012801 -0.004822
10.96127 7.93506 4.59991 -0.007040 -0.010469 -0.003402
4.02951 0.73695 4.59592 -0.008672 -0.013122 -0.011472
13.73168 7.94123 4.60402 -0.004274 -0.012228 -0.003162
9.57281 5.53284 4.60828 -0.008694 -0.012821 -0.007967
8.20036 3.13683 4.60548 -0.019447 -0.004085 -0.002655
6.79490 5.53312 4.63535 -0.008751 0.005419 0.021874
10.95473 3.13186 4.60901 -0.003416 -0.006682 -0.011514
8.19123 7.93887 4.61123 -0.007055 -0.012647 0.000823
1.25386 0.72890 4.60123 -0.007109 -0.006373 -0.008437
5.41755 7.91397 4.65838 -0.000740 -0.013200 0.001640
9.58105 0.73330 4.60560 -0.007193 -0.009116 -0.004823
6.81086 3.89098 6.90142 -0.012698 0.012798 0.005169
5.41436 1.51196 6.90007 -0.006152 -0.000124 -0.020726
4.00562 3.88538 6.84844 0.013373 0.011208 0.024467
8.19126 1.52185 6.91697 -0.018699 -0.010862 -0.005403
5.40791 6.30037 6.95226 -0.020270 0.002697 0.072322
15.10494 8.73909 6.91096 -0.002946 -0.010051 -0.013310
13.69813 6.32588 6.86576 0.008034 -0.014155 0.013417
12.33903 8.73029 6.90190 -0.005169 -0.014905 -0.009791
2.63518 1.51587 6.89645 0.004678 0.002303 -0.014995
12.33275 3.92239 6.89975 0.003886 -0.012486 -0.022302
10.95723 1.52679 6.91339 -0.007303 -0.013937 -0.010154
9.57315 3.92344 6.93893 -0.007129 -0.015265 -0.029226
9.57077 8.72391 6.90367 -0.009262 -0.013021 -0.009985
8.20113 6.32189 6.91596 -0.008504 -0.024497 0.041476
6.80891 8.73303 6.91923 -0.002240 -0.011569 -0.013323
10.95093 6.32641 6.90628 0.003360 -0.017623 -0.018166
8.75109 3.17331 9.23649 -0.044353 -0.018442 -0.034796
8.31651 5.66436 9.05213 -0.016230 0.043925 0.377019
5.60170 5.17067 9.48530 0.025855 0.069358 0.007181
5.36964 6.73595 9.61390 -0.084588 -0.178591 -0.184638
8.33473 5.73468 10.07954 0.001606 -0.098882 -0.130798
5.06617 5.94771 9.11098 0.140125 0.410935 0.304665
8.82101 3.26071 10.23346 -0.043800 0.031368 0.035328
6.46142 4.10140 10.33271 0.234426 -0.019517 -0.024653
7.83380 4.39000 10.83613 -0.045741 0.033889 -0.422432
-----------------------------------------------------------------------------------
total drift: 0.000117 -0.000488 -0.001536
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.7655130246 eV
energy without entropy= -455.7651665754 energy(sigma->0) = -455.76539754
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.790
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.201 7.791
5 0.374 0.213 7.205 7.791
6 0.375 0.212 7.205 7.792
7 0.375 0.213 7.204 7.792
8 0.373 0.212 7.204 7.790
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 7.195 7.832
19 0.365 0.272 7.198 7.835
20 0.364 0.272 7.200 7.837
21 0.365 0.273 7.197 7.835
22 0.365 0.273 7.197 7.835
23 0.365 0.272 7.198 7.835
24 0.365 0.272 7.196 7.833
25 0.364 0.271 7.200 7.836
26 0.365 0.272 7.196 7.833
27 0.365 0.273 7.197 7.835
28 0.365 0.273 7.196 7.834
29 0.365 0.272 7.195 7.832
30 0.366 0.273 7.196 7.835
31 0.365 0.273 7.197 7.835
32 0.365 0.271 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 0.272 7.198 7.834
40 0.366 0.273 7.197 7.836
41 0.365 0.271 7.200 7.836
42 0.365 0.272 7.198 7.835
43 0.365 0.273 7.197 7.835
44 0.365 0.272 7.200 7.837
45 0.365 0.271 7.202 7.837
46 0.365 0.272 7.198 7.835
47 0.366 0.273 7.192 7.831
48 0.365 0.272 7.198 7.836
49 0.373 0.215 7.215 7.803
50 0.376 0.215 7.202 7.793
51 0.376 0.215 7.213 7.803
52 0.377 0.218 7.202 7.797
53 0.355 0.241 7.164 7.761
54 0.374 0.212 7.210 7.797
55 0.374 0.212 7.211 7.798
56 0.376 0.216 7.201 7.793
57 0.376 0.216 7.200 7.793
58 0.376 0.214 7.203 7.792
59 0.375 0.215 7.202 7.792
60 0.378 0.219 7.209 7.805
61 0.376 0.216 7.200 7.792
62 0.381 0.222 7.216 7.819
63 0.374 0.212 7.209 7.795
64 0.375 0.216 7.201 7.793
65 1.123 0.620 0.328 2.071
66 1.101 0.616 0.307 2.024
67 1.115 0.710 0.331 2.156
68 1.163 0.608 0.343 2.114
69 0.151 0.632 0.000 0.783
70 0.147 0.640 0.000 0.786
71 0.150 0.634 0.000 0.784
72 0.152 0.629 0.000 0.782
73 0.518 0.671 0.099 1.287
--------------------------------------------------
tot 29.30 21.36 462.23 512.89
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): 5296.649
User time (sec): 4257.213
System time (sec): 1039.436
Elapsed time (sec): 5300.799
Maximum memory used (kb): 215388.
Average memory used (kb): N/A
Minor page faults: 125352
Major page faults: 0
Voluntary context switches: 2994