./iterations/neb0_image05_iter51_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.22 06:34:12
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.658 0.661 0.001- 7 2.77 3 2.77 5 2.77 10 2.77 2 2.77 11 2.77 17 2.80 19 2.80
18 2.81
2 0.408 0.911 0.001- 15 2.77 11 2.77 8 2.77 3 2.77 4 2.77 1 2.77 23 2.80 21 2.80
19 2.81
3 0.408 0.661 0.002- 4 2.77 1 2.77 12 2.77 14 2.77 2 2.77 7 2.77 19 2.79 25 2.80
26 2.81
4 0.158 0.911 0.002- 12 2.77 3 2.77 9 2.77 2 2.77 8 2.77 6 2.77 23 2.78 32 2.80
26 2.82
5 0.908 0.411 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.78 10 2.78 20 2.80 24 2.80
18 2.81
6 0.908 0.161 0.001- 5 2.77 8 2.77 9 2.77 13 2.77 7 2.77 4 2.77 24 2.79 29 2.80
32 2.83
7 0.658 0.411 0.002- 5 2.77 1 2.77 14 2.77 6 2.77 13 2.77 3 2.77 18 2.79 29 2.80
25 2.81
8 0.158 0.161 0.001- 6 2.77 2 2.77 16 2.77 5 2.77 4 2.77 15 2.77 22 2.80 24 2.80
23 2.81
9 0.908 0.911 0.002- 4 2.77 12 2.77 6 2.77 10 2.77 13 2.77 11 2.77 30 2.79 32 2.79
28 2.81
10 0.908 0.662 0.002- 11 2.77 9 2.77 1 2.77 12 2.77 16 2.77 5 2.78 20 2.79 17 2.79
28 2.81
11 0.658 0.911 0.002- 15 2.77 2 2.77 10 2.77 13 2.77 1 2.77 9 2.77 17 2.80 21 2.80
30 2.80
12 0.158 0.661 0.002- 4 2.77 3 2.77 9 2.77 14 2.77 10 2.77 16 2.77 27 2.80 28 2.80
26 2.81
13 0.658 0.161 0.002- 6 2.77 14 2.77 7 2.77 9 2.77 11 2.77 15 2.77 29 2.80 31 2.80
30 2.81
14 0.409 0.411 0.002- 7 2.77 3 2.77 13 2.77 12 2.77 16 2.77 15 2.77 31 2.79 25 2.80
27 2.80
15 0.408 0.161 0.002- 11 2.77 2 2.77 16 2.77 8 2.77 13 2.77 14 2.77 22 2.79 31 2.80
21 2.80
16 0.158 0.411 0.001- 8 2.77 15 2.77 14 2.77 12 2.77 10 2.77 5 2.78 20 2.79 22 2.80
27 2.81
17 0.742 0.744 0.081- 38 2.77 36 2.77 30 2.77 40 2.77 21 2.77 19 2.77 20 2.77 18 2.78
28 2.78 10 2.79 11 2.80 1 2.80
18 0.742 0.494 0.081- 36 2.75 29 2.77 25 2.77 41 2.77 20 2.77 24 2.78 17 2.78 19 2.78
44 2.78 7 2.79 1 2.81 5 2.81
19 0.491 0.745 0.081- 38 2.76 23 2.77 21 2.77 17 2.77 45 2.77 25 2.77 26 2.78 18 2.78
41 2.78 3 2.79 1 2.80 2 2.81
20 0.992 0.494 0.080- 35 2.77 36 2.77 34 2.77 28 2.77 17 2.77 27 2.77 22 2.77 18 2.77
24 2.78 16 2.79 10 2.79 5 2.80
21 0.492 0.994 0.081- 39 2.76 19 2.77 23 2.77 37 2.77 38 2.77 30 2.77 17 2.77 22 2.77
31 2.77 11 2.80 2 2.80 15 2.80
22 0.242 0.244 0.080- 35 2.76 33 2.77 23 2.77 21 2.77 20 2.77 27 2.77 31 2.77 39 2.78
24 2.78 15 2.79 16 2.80 8 2.80
23 0.242 0.994 0.080- 39 2.76 19 2.77 21 2.77 22 2.77 24 2.77 46 2.77 32 2.77 26 2.78
45 2.78 4 2.78 2 2.80 8 2.81
24 0.992 0.243 0.080- 35 2.75 29 2.76 23 2.77 32 2.77 18 2.78 22 2.78 20 2.78 46 2.78
44 2.79 6 2.79 8 2.80 5 2.80
25 0.491 0.495 0.081- 41 2.76 42 2.77 26 2.77 27 2.77 18 2.77 19 2.77 31 2.77 43 2.78
29 2.78 14 2.80 3 2.80 7 2.81
26 0.241 0.744 0.082- 45 2.75 32 2.76 28 2.76 25 2.77 27 2.77 43 2.77 19 2.78 23 2.78
47 2.78 12 2.81 3 2.81 4 2.82
27 0.242 0.494 0.081- 34 2.76 33 2.77 26 2.77 28 2.77 25 2.77 20 2.77 22 2.77 31 2.77
43 2.78 12 2.80 14 2.80 16 2.81
28 0.992 0.744 0.081- 40 2.76 34 2.76 32 2.76 26 2.76 27 2.77 20 2.77 30 2.77 17 2.78
47 2.79 12 2.80 9 2.81 10 2.81
29 0.742 0.244 0.081- 24 2.76 42 2.77 44 2.77 18 2.77 30 2.77 31 2.77 48 2.77 32 2.78
25 2.78 13 2.80 6 2.80 7 2.80
30 0.742 0.994 0.081- 37 2.76 40 2.77 48 2.77 17 2.77 31 2.77 21 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 29 2.77 21 2.77 42 2.77 22 2.77 27 2.77
25 2.77 14 2.79 15 2.80 13 2.80
32 0.993 0.993 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 24 2.77 30 2.77 29 2.78
9 2.79 4 2.80 47 2.81 6 2.83
33 0.326 0.326 0.158- 31 2.76 37 2.76 27 2.77 39 2.77 22 2.77 43 2.77 51 2.77 34 2.78
42 2.78 35 2.79 49 2.80 50 2.82
34 0.075 0.576 0.158- 28 2.76 27 2.76 47 2.76 43 2.77 20 2.77 36 2.78 33 2.78 35 2.78
40 2.78 51 2.79 55 2.79 53 2.83
35 0.074 0.326 0.157- 24 2.75 44 2.76 22 2.76 51 2.76 46 2.77 20 2.77 36 2.77 39 2.77
34 2.78 33 2.79 58 2.82 57 2.83
36 0.825 0.576 0.158- 18 2.75 41 2.77 35 2.77 44 2.77 17 2.77 20 2.77 38 2.77 55 2.77
34 2.78 40 2.79 58 2.82 64 2.82
37 0.576 0.077 0.158- 30 2.76 33 2.76 40 2.77 31 2.77 48 2.77 21 2.77 42 2.77 38 2.78
39 2.78 50 2.80 52 2.81 56 2.81
38 0.575 0.826 0.158- 19 2.76 17 2.77 40 2.77 45 2.77 21 2.77 36 2.77 41 2.77 39 2.78
37 2.78 56 2.80 61 2.81 64 2.81
39 0.325 0.077 0.158- 23 2.76 21 2.76 33 2.77 45 2.77 35 2.77 22 2.78 46 2.78 38 2.78
37 2.78 50 2.80 57 2.80 61 2.82
40 0.825 0.827 0.158- 28 2.76 37 2.77 30 2.77 48 2.77 38 2.77 17 2.77 47 2.77 34 2.78
55 2.78 36 2.79 56 2.80 54 2.80
41 0.575 0.576 0.159- 25 2.76 42 2.76 36 2.77 44 2.77 18 2.77 38 2.77 45 2.77 43 2.78
19 2.78 64 2.80 62 2.80 60 2.83
42 0.576 0.327 0.159- 44 2.75 41 2.76 25 2.77 29 2.77 37 2.77 48 2.77 31 2.77 43 2.78
33 2.78 49 2.79 52 2.82 60 2.82
43 0.325 0.576 0.159- 47 2.75 34 2.77 33 2.77 26 2.77 42 2.78 41 2.78 27 2.78 25 2.78
45 2.78 62 2.80 49 2.80 53 2.81
44 0.825 0.326 0.159- 42 2.75 35 2.76 48 2.76 29 2.77 36 2.77 41 2.77 46 2.78 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 23 2.78
43 2.78 61 2.79 63 2.81 62 2.82
46 0.075 0.076 0.158- 32 2.75 48 2.76 35 2.77 45 2.77 23 2.77 44 2.78 39 2.78 24 2.78
47 2.78 57 2.79 59 2.81 63 2.82
47 0.076 0.824 0.160- 43 2.75 34 2.76 40 2.77 45 2.77 26 2.78 54 2.78 63 2.78 46 2.78
48 2.79 28 2.79 53 2.81 32 2.81
48 0.826 0.076 0.158- 32 2.76 46 2.76 44 2.76 30 2.77 37 2.77 40 2.77 42 2.77 29 2.77
47 2.79 59 2.80 54 2.81 52 2.81
49 0.412 0.405 0.238- 52 2.74 50 2.76 60 2.76 53 2.79 42 2.79 33 2.80 62 2.80 43 2.80
51 2.81
50 0.410 0.157 0.238- 56 2.75 49 2.76 51 2.76 61 2.76 52 2.78 57 2.78 37 2.80 39 2.80
33 2.82
51 0.159 0.404 0.236- 57 2.74 58 2.76 50 2.76 35 2.76 33 2.77 34 2.79 53 2.80 49 2.81
55 2.81
52 0.660 0.159 0.238- 49 2.74 54 2.75 59 2.77 60 2.77 56 2.77 50 2.78 37 2.81 48 2.81
42 2.82
53 0.160 0.656 0.239- 68 2.68 67 2.77 49 2.79 62 2.79 51 2.80 55 2.80 47 2.81 43 2.81
63 2.81 54 2.81 34 2.83
54 0.907 0.910 0.238- 52 2.75 56 2.77 59 2.77 47 2.78 63 2.79 55 2.79 40 2.80 48 2.81
53 2.81
55 0.906 0.659 0.236- 64 2.75 56 2.76 58 2.76 36 2.77 40 2.78 34 2.79 54 2.79 53 2.80
51 2.81
56 0.658 0.909 0.238- 50 2.75 55 2.76 54 2.77 61 2.77 52 2.77 64 2.78 38 2.80 40 2.80
37 2.81
57 0.159 0.158 0.237- 51 2.74 63 2.75 59 2.76 61 2.77 58 2.78 50 2.78 46 2.79 39 2.80
35 2.83
58 0.908 0.409 0.238- 60 2.76 51 2.76 59 2.76 55 2.76 64 2.77 57 2.78 44 2.79 36 2.82
35 2.82
59 0.909 0.159 0.238- 58 2.76 57 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 44 2.81
46 2.81
60 0.659 0.409 0.239- 65 2.54 58 2.76 49 2.76 62 2.76 59 2.77 64 2.77 52 2.77 42 2.82
44 2.82 41 2.83
61 0.409 0.909 0.238- 63 2.76 50 2.76 62 2.76 64 2.77 56 2.77 57 2.77 45 2.79 38 2.81
39 2.82
62 0.410 0.658 0.238- 66 2.24 64 2.75 60 2.76 61 2.76 63 2.78 53 2.79 43 2.80 41 2.80
49 2.80 45 2.82
63 0.159 0.910 0.238- 57 2.75 61 2.76 59 2.77 47 2.78 62 2.78 54 2.79 45 2.81 53 2.81
46 2.82
64 0.658 0.659 0.238- 55 2.75 62 2.75 61 2.77 60 2.77 58 2.77 56 2.78 41 2.80 38 2.81
36 2.82
65 0.625 0.331 0.318- 71 1.00 60 2.54
66 0.456 0.590 0.312- 69 1.02 62 2.24
67 0.236 0.539 0.326- 70 1.02 68 1.58 53 2.77
68 0.135 0.701 0.330- 70 0.97 67 1.58 53 2.68
69 0.454 0.597 0.347- 66 1.02
70 0.147 0.621 0.313- 68 0.97 67 1.02
71 0.628 0.339 0.352- 65 1.00
72 0.369 0.427 0.355-
73 0.478 0.457 0.372-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6658
direct lattice vectors reciprocal lattice vectors
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
position of ions in fractional coordinates (direct lattice)
0.658208640 0.661189270 0.001440390
0.408244280 0.911451290 0.001383280
0.408231270 0.661481880 0.002089010
0.158356810 0.911228550 0.002123750
0.908079990 0.411202890 0.001249480
0.908333810 0.161293870 0.001484600
0.658385310 0.411341980 0.001633100
0.158226210 0.161324680 0.001070350
0.908447330 0.911327560 0.002162900
0.908144200 0.661522000 0.001633210
0.658138690 0.911371330 0.001663470
0.158388050 0.661483240 0.002125160
0.658407050 0.161314070 0.001573070
0.408526330 0.411392940 0.001979290
0.408379760 0.161182320 0.001618640
0.158392900 0.411223960 0.001493760
0.741681680 0.744147930 0.080505900
0.741545820 0.493850500 0.080628850
0.491448180 0.744647980 0.080679240
0.991650290 0.494137630 0.080163300
0.491736660 0.994039480 0.080700700
0.241761440 0.243936540 0.080279710
0.242030170 0.994109950 0.080495480
0.991684680 0.243323600 0.080249390
0.491240950 0.494570820 0.081138450
0.241489790 0.743806550 0.081734220
0.241695660 0.494178420 0.080936420
0.992218760 0.743816790 0.081322050
0.742135710 0.243649070 0.080652370
0.741718190 0.993883990 0.080797340
0.491975290 0.243941860 0.080673570
0.992570760 0.992715720 0.081271530
0.326082090 0.325756340 0.158137490
0.075210870 0.575792310 0.158342350
0.073970810 0.325889140 0.157460950
0.824775040 0.575938260 0.157893270
0.575746710 0.077065940 0.158425350
0.575373470 0.826436120 0.158323460
0.324967910 0.076786330 0.158211550
0.824875920 0.827112110 0.158463820
0.575223380 0.576257960 0.158629030
0.576262090 0.326731520 0.158515880
0.324735180 0.576199430 0.159486200
0.824821120 0.326239700 0.158662710
0.325291040 0.826889090 0.158688020
0.075087400 0.075891860 0.158375940
0.076361360 0.824349590 0.160305140
0.825870970 0.076444940 0.158497370
0.411761810 0.405092020 0.237653520
0.409565280 0.157459500 0.237609310
0.158855350 0.404477580 0.235798090
0.659509670 0.158577080 0.238126610
0.159658060 0.656068330 0.239263940
0.907119770 0.910317970 0.237934900
0.905815670 0.658933240 0.236390060
0.658183600 0.909327330 0.237629010
0.158662230 0.157839900 0.237469750
0.907968830 0.408554970 0.237611720
0.908681340 0.159106230 0.238002620
0.659089310 0.408672050 0.238943130
0.408861020 0.908627750 0.237688350
0.410455330 0.658494480 0.238126200
0.159264470 0.909661900 0.238212390
0.658127790 0.658939910 0.237798590
0.624878260 0.330867690 0.317867900
0.455727110 0.590476890 0.311831730
0.236040770 0.539038390 0.326227480
0.135245860 0.701154010 0.330461580
0.453873570 0.596607850 0.347002890
0.147324810 0.620938400 0.313413130
0.627787410 0.339184080 0.352166570
0.369328400 0.427344780 0.355178570
0.478248440 0.456687820 0.372002810
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)
0.65820864 0.66118927 0.00144039
0.40824428 0.91145129 0.00138328
0.40823127 0.66148188 0.00208901
0.15835681 0.91122855 0.00212375
0.90807999 0.41120289 0.00124948
0.90833381 0.16129387 0.00148460
0.65838531 0.41134198 0.00163310
0.15822621 0.16132468 0.00107035
0.90844733 0.91132756 0.00216290
0.90814420 0.66152200 0.00163321
0.65813869 0.91137133 0.00166347
0.15838805 0.66148324 0.00212516
0.65840705 0.16131407 0.00157307
0.40852633 0.41139294 0.00197929
0.40837976 0.16118232 0.00161864
0.15839290 0.41122396 0.00149376
0.74168168 0.74414793 0.08050590
0.74154582 0.49385050 0.08062885
0.49144818 0.74464798 0.08067924
0.99165029 0.49413763 0.08016330
0.49173666 0.99403948 0.08070070
0.24176144 0.24393654 0.08027971
0.24203017 0.99410995 0.08049548
0.99168468 0.24332360 0.08024939
0.49124095 0.49457082 0.08113845
0.24148979 0.74380655 0.08173422
0.24169566 0.49417842 0.08093642
0.99221876 0.74381679 0.08132205
0.74213571 0.24364907 0.08065237
0.74171819 0.99388399 0.08079734
0.49197529 0.24394186 0.08067357
0.99257076 0.99271572 0.08127153
0.32608209 0.32575634 0.15813749
0.07521087 0.57579231 0.15834235
0.07397081 0.32588914 0.15746095
0.82477504 0.57593826 0.15789327
0.57574671 0.07706594 0.15842535
0.57537347 0.82643612 0.15832346
0.32496791 0.07678633 0.15821155
0.82487592 0.82711211 0.15846382
0.57522338 0.57625796 0.15862903
0.57626209 0.32673152 0.15851588
0.32473518 0.57619943 0.15948620
0.82482112 0.32623970 0.15866271
0.32529104 0.82688909 0.15868802
0.07508740 0.07589186 0.15837594
0.07636136 0.82434959 0.16030514
0.82587097 0.07644494 0.15849737
0.41176181 0.40509202 0.23765352
0.40956528 0.15745950 0.23760931
0.15885535 0.40447758 0.23579809
0.65950967 0.15857708 0.23812661
0.15965806 0.65606833 0.23926394
0.90711977 0.91031797 0.23793490
0.90581567 0.65893324 0.23639006
0.65818360 0.90932733 0.23762901
0.15866223 0.15783990 0.23746975
0.90796883 0.40855497 0.23761172
0.90868134 0.15910623 0.23800262
0.65908931 0.40867205 0.23894313
0.40886102 0.90862775 0.23768835
0.41045533 0.65849448 0.23812620
0.15926447 0.90966190 0.23821239
0.65812779 0.65893991 0.23779859
0.62487826 0.33086769 0.31786790
0.45572711 0.59047689 0.31183173
0.23604077 0.53903839 0.32622748
0.13524586 0.70115401 0.33046158
0.45387357 0.59660785 0.34700289
0.14732481 0.62093840 0.31341313
0.62778741 0.33918408 0.35216657
0.36932840 0.42734478 0.35517857
0.47824844 0.45668782 0.37200281
position of ions in cartesian coordinates (Angst):
10.96276104 6.34843255 0.04184681
9.57874624 8.75133233 0.04018762
8.19290942 6.35124205 0.06069078
6.80703451 8.74919368 0.06170006
12.34727265 3.94817933 0.03630041
10.96472891 1.54866889 0.04313121
9.57970415 3.94951481 0.04744550
2.64853298 1.54896471 0.03109625
15.12376073 8.75014433 0.06283746
13.73561567 6.35162726 0.04744869
12.34885691 8.75056459 0.04832782
5.42293057 6.35125511 0.06174103
8.19392830 1.54886284 0.04570148
6.80982553 3.95000410 0.05750315
5.42117080 1.54759784 0.04702540
4.03568488 3.94838164 0.04339733
12.34809522 7.14496310 2.33889068
10.95907801 4.74172333 2.34246267
9.57655385 7.14976435 2.34392662
13.73355254 4.74448022 2.32893732
10.96224116 9.54430580 2.34455009
4.03263419 2.34216546 2.33231931
8.19416134 9.54498242 2.33858795
12.34355913 2.33628029 2.33143844
8.18796642 4.74863951 2.35726778
6.80062616 7.14168533 2.37457634
5.41910790 4.74487187 2.35139832
15.12393871 7.14178365 2.36260180
9.57863929 2.33940530 2.34314598
13.73289903 9.54281286 2.34735771
6.80675921 2.34221654 2.34376190
16.50759973 9.53159567 2.36113408
5.42105253 3.12776121 4.59427571
4.02573036 5.52849056 4.60022739
2.62665656 3.12903629 4.57462059
12.33688120 5.52989191 4.58718053
6.81045633 0.73995139 4.60263874
10.96041336 7.93505612 4.59967859
4.02854726 0.73726671 4.59642733
13.73036898 7.94154666 4.60375639
9.57189955 5.53296152 4.60855614
8.20017862 3.13712444 4.60526886
6.79443788 5.53239954 4.63345899
10.95320094 3.13240221 4.60953462
8.19028589 7.93940532 4.61026994
1.25318900 0.72867842 4.60120326
5.41635024 7.91502222 4.65725118
9.58011610 0.73398884 4.60473110
6.81076814 3.88950559 6.90440828
5.41367728 1.51185305 6.90312387
4.00341381 3.88360603 6.85050356
8.19098058 1.52258353 6.91815268
5.40699377 6.29926366 6.95119487
15.10344559 8.74045071 6.91258305
13.69544883 6.32677119 6.86770172
12.33802402 8.73093905 6.90369620
2.63404939 1.51550547 6.89906932
12.33136162 3.92275523 6.90319389
10.95645487 1.52766419 6.91455048
9.57270871 3.92387938 6.94187456
9.56993183 8.72422201 6.90542017
8.20100685 6.32255842 6.91814077
6.80841300 8.73415144 6.92064480
10.94939546 6.32683523 6.90862291
8.76210980 3.17683802 9.23482960
8.32587846 5.66948509 9.05946429
5.60509165 5.17559648 9.47769557
5.38626834 6.73215543 9.60070639
8.33931511 5.72835172 10.08127137
5.07551532 5.96196237 9.10540778
8.84046473 3.25668814 10.23128873
6.46367027 4.10316627 10.31879460
7.83391732 4.38490452 10.80757937
--------------------------------------------------------------------------------------------------------
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 4542 (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) : 0.4231911E+04 (-0.2539364E+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] -14238.675897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006197 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65858005
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406888.59656259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.22579021
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00143423
eigenvalues EBANDS = 2477.04790976
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.91100542 eV
energy without entropy = 4231.91243965 energy(sigma->0) = 4231.91148349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.4336103E+04 (-0.3932230E+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] -14238.675897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006197 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65858005
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406888.59656259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.22579021
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00054519
eigenvalues EBANDS = -1859.05611012
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.19212543 eV
energy without entropy = -104.19158023 energy(sigma->0) = -104.19194369
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10312
total energy-change (2. order) :-0.3226133E+03 (-0.3020038E+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] -14238.675897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006197 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65858005
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406888.59656259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.22579021
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00853953
eigenvalues EBANDS = -2181.67849877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.80542935 eV
energy without entropy = -426.81396888 energy(sigma->0) = -426.80827586
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10928
total energy-change (2. order) :-0.8478674E+01 (-0.8370609E+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] -14238.675897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006197 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65858005
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406888.59656259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.22579021
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01163815
eigenvalues EBANDS = -2190.16027168
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.28410364 eV
energy without entropy = -435.29574179 energy(sigma->0) = -435.28798302
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11072
total energy-change (2. order) :-0.2943490E+00 (-0.2933435E+00)
number of electron 674.0000010 magnetization 69.7827061
augmentation part 188.6795671 magnetization 54.6276741
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem
Tr[quadrupol] -14238.675897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006197 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99424E+01 rms(broyden)= 0.99421E+01
rms(prec ) = 0.10009E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65858005
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406888.59656259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.22579021
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01189686
eigenvalues EBANDS = -2190.45487944
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.57845269 eV
energy without entropy = -435.59034955 energy(sigma->0) = -435.58241831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9717
total energy-change (2. order) : 0.5665230E+02 (-0.1141088E+02)
number of electron 674.0000011 magnetization 66.4029363
augmentation part 198.5236045 magnetization 48.1160131
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.053523 electrons x Angstroem
Tr[quadrupol] -14229.621925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000084 eV
added-field ion interaction 0.428054 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67423E+01 rms(broyden)= 0.67421E+01
rms(prec ) = 0.69259E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0665
1.0665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.08035384
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406160.03471478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.66147703
PAW double counting = 52081.76687784 -50372.93845438
entropy T*S EENTRO = 0.00519251
eigenvalues EBANDS = -2780.19168642
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.92615583 eV
energy without entropy = -378.93134835 energy(sigma->0) = -378.92788667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9902
total energy-change (2. order) :-0.1170784E+03 (-0.1580284E+02)
number of electron 674.0000010 magnetization 63.2875500
augmentation part 194.5571232 magnetization 52.7839043
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.701518 electrons x Angstroem
Tr[quadrupol] -14253.452853
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014397 eV
added-field ion interaction -16.075735 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89660E+01 rms(broyden)= 0.89658E+01
rms(prec ) = 0.99946E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8877
1.4204 0.3549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.56225074
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406980.81407603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.81191321
PAW double counting = 57302.03359801 -55639.62207195
entropy T*S EENTRO = 0.00155534
eigenvalues EBANDS = -1999.70254969
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.00458185 eV
energy without entropy = -496.00613719 energy(sigma->0) = -496.00510030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9835
total energy-change (2. order) : 0.1086038E+03 (-0.5832565E+01)
number of electron 674.0000010 magnetization 61.5281979
augmentation part 201.4050548 magnetization 46.6032363
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.395808 electrons x Angstroem
Tr[quadrupol] -14241.608858
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004583 eV
added-field ion interaction 7.889240 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36893E+01 rms(broyden)= 0.36891E+01
rms(prec ) = 0.44533E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9256
1.8634 0.5994 0.3141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.53703993
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406389.01516609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.09067000
PAW double counting = 60504.73686701 -58877.01522416
entropy T*S EENTRO = -0.01105782
eigenvalues EBANDS = -2477.44871019
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.40078280 eV
energy without entropy = -387.38972498 energy(sigma->0) = -387.39709686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10271
total energy-change (2. order) :-0.1394623E+03 (-0.5091204E+01)
number of electron 674.0000011 magnetization 59.4707022
augmentation part 196.6664383 magnetization 46.8468433
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -3.443520 electrons x Angstroem
Tr[quadrupol] -14236.108472
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.346903 eV
added-field ion interaction -27.539596 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91652E+01 rms(broyden)= 0.91649E+01
rms(prec ) = 0.12710E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8361
2.1735 0.7310 0.3129 0.1269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.76588430
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406308.50280535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.92480929
PAW double counting = 61303.46240589 -59679.91589319
entropy T*S EENTRO = 0.00458021
eigenvalues EBANDS = -2656.32688494
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -526.86310527 eV
energy without entropy = -526.86768548 energy(sigma->0) = -526.86463200
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10408
total energy-change (2. order) : 0.1389982E+03 (-0.3619536E+01)
number of electron 674.0000011 magnetization 58.1146466
augmentation part 201.4518468 magnetization 40.7013836
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.655344 electrons x Angstroem
Tr[quadrupol] -14242.680925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012564 eV
added-field ion interaction 11.107021 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37582E+01 rms(broyden)= 0.37579E+01
rms(prec ) = 0.41360E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7482
2.2418 0.7476 0.3797 0.2635 0.1082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.74683968
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406435.94595627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.42196901
PAW double counting = 62244.70879956 -60629.85917375
entropy T*S EENTRO = 0.00693120
eigenvalues EBANDS = -2424.66906943
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.86486147 eV
energy without entropy = -387.87179268 energy(sigma->0) = -387.86717187
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9770
total energy-change (2. order) : 0.1277842E+02 (-0.7276864E+00)
number of electron 674.0000011 magnetization 57.3696748
augmentation part 201.3870377 magnetization 40.7924402
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.072821 electrons x Angstroem
Tr[quadrupol] -14242.152595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000155 eV
added-field ion interaction -0.582385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19416E+01 rms(broyden)= 0.19416E+01
rms(prec ) = 0.21668E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7027
1.9979 0.7303 0.7303 0.3254 0.3254 0.1068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.06984344
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406440.81605956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.18628664
PAW double counting = 62502.14800716 -60888.28238238
entropy T*S EENTRO = -0.00371056
eigenvalues EBANDS = -2393.11322829
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.08644503 eV
energy without entropy = -375.08273447 energy(sigma->0) = -375.08520818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10251
total energy-change (2. order) :-0.4059405E+01 (-0.5623281E+00)
number of electron 674.0000011 magnetization 56.2876167
augmentation part 201.0048991 magnetization 39.9382518
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.185161 electrons x Angstroem
Tr[quadrupol] -14241.035579
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001003 eV
added-field ion interaction -2.033281 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14303E+01 rms(broyden)= 0.14302E+01
rms(prec ) = 0.15371E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6810
1.9671 0.7921 0.7921 0.5124 0.2979 0.2979 0.1072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.61809921
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406432.12930133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.11719644
PAW double counting = 61938.62009283 -60316.93375750
entropy T*S EENTRO = -0.00732035
eigenvalues EBANDS = -2409.15565797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.14585016 eV
energy without entropy = -379.13852980 energy(sigma->0) = -379.14341004
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10156
total energy-change (2. order) :-0.2667086E+01 (-0.1833027E+00)
number of electron 674.0000011 magnetization 54.2352403
augmentation part 200.8260790 magnetization 38.4383903
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.129085 electrons x Angstroem
Tr[quadrupol] -14241.794898
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000487 eV
added-field ion interaction -1.032363 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12862E+01 rms(broyden)= 0.12861E+01
rms(prec ) = 0.13561E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6837
2.0554 0.8868 0.7542 0.7542 0.3328 0.3328 0.1071 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.61953314
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406457.23911198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.80583539
PAW double counting = 61917.01595828 -60294.37140847
entropy T*S EENTRO = -0.00706326
eigenvalues EBANDS = -2386.36147801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.81293640 eV
energy without entropy = -381.80587313 energy(sigma->0) = -381.81058198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10170
total energy-change (2. order) :-0.1504152E+01 (-0.7127588E-01)
number of electron 674.0000011 magnetization 52.2367008
augmentation part 200.6100986 magnetization 36.4196510
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.087336 electrons x Angstroem
Tr[quadrupol] -14243.178172
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000223 eV
added-field ion interaction -0.177315 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10593E+01 rms(broyden)= 0.10592E+01
rms(prec ) = 0.11167E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6865
2.1362 1.0156 0.7765 0.7765 0.5188 0.1071 0.3044 0.3044 0.2387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.47484500
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406507.21567728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.36385245
PAW double counting = 62082.03607116 -60460.61769640
entropy T*S EENTRO = -0.00899122
eigenvalues EBANDS = -2336.07429113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31708889 eV
energy without entropy = -383.30809767 energy(sigma->0) = -383.31409182
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10269
total energy-change (2. order) :-0.2033119E+01 (-0.5373222E-01)
number of electron 674.0000011 magnetization 48.8766582
augmentation part 200.4974712 magnetization 33.0139744
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.092864 electrons x Angstroem
Tr[quadrupol] -14244.248923
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000252 eV
added-field ion interaction 0.365606 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88267E+00 rms(broyden)= 0.88265E+00
rms(prec ) = 0.91836E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6888
2.1519 1.0086 1.0086 0.7306 0.7306 0.1071 0.3101 0.3101 0.3187 0.2113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.01773689
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406541.68984938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.79434827
PAW double counting = 62155.41883820 -60534.85246554
entropy T*S EENTRO = -0.00335093
eigenvalues EBANDS = -2301.76026422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.35020820 eV
energy without entropy = -385.34685727 energy(sigma->0) = -385.34909122
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11297
total energy-change (2. order) :-0.4799998E+01 (-0.1165601E+00)
number of electron 674.0000011 magnetization 44.6942359
augmentation part 200.3787273 magnetization 29.7612395
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.106187 electrons x Angstroem
Tr[quadrupol] -14245.246281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000330 eV
added-field ion interaction 0.734876 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82348E+00 rms(broyden)= 0.82346E+00
rms(prec ) = 0.86758E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7296
1.8854 1.8854 1.1952 0.6245 0.6245 0.5952 0.1071 0.3161 0.3161 0.2668
0.2096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.38692925
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406575.39922257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.94597916
PAW double counting = 62073.66551527 -60452.76757922
entropy T*S EENTRO = -0.00693682
eigenvalues EBANDS = -2270.69968960
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.15020601 eV
energy without entropy = -390.14326919 energy(sigma->0) = -390.14789374
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11784
total energy-change (2. order) :-0.5319657E+01 (-0.1805327E+00)
number of electron 674.0000011 magnetization 39.1615768
augmentation part 200.2331438 magnetization 25.1154683
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.190589 electrons x Angstroem
Tr[quadrupol] -14245.707107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001063 eV
added-field ion interaction -6.642037 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74175E+00 rms(broyden)= 0.74173E+00
rms(prec ) = 0.80692E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8248
2.5822 2.5822 1.1060 0.6714 0.6714 0.7405 0.1071 0.3169 0.3169 0.3389
0.2568 0.2078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.00928386
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406603.33689089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.87957626
PAW double counting = 61862.84910747 -60240.29382729
entropy T*S EENTRO = -0.01060968
eigenvalues EBANDS = -2239.29130149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.46986324 eV
energy without entropy = -395.45925356 energy(sigma->0) = -395.46632668
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12473
total energy-change (2. order) :-0.5981074E+01 (-0.3003990E+00)
number of electron 674.0000011 magnetization 37.0638996
augmentation part 200.1087634 magnetization 25.1575512
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.254993 electrons x Angstroem
Tr[quadrupol] -14246.254117
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001902 eV
added-field ion interaction -12.690554 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79796E+00 rms(broyden)= 0.79794E+00
rms(prec ) = 0.85194E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8167
2.9303 2.6260 1.0123 0.8861 0.6617 0.6617 0.1071 0.3344 0.3344 0.3546
0.2705 0.2332 0.2041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.95992660
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406623.35498811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.49774379
PAW double counting = 61617.87087504 -59993.09284523
entropy T*S EENTRO = -0.01726339
eigenvalues EBANDS = -2218.03918400
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.45093678 eV
energy without entropy = -401.43367339 energy(sigma->0) = -401.44518232
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10865
total energy-change (2. order) :-0.1221687E+01 (-0.4645125E-01)
number of electron 674.0000011 magnetization 35.0456287
augmentation part 200.0961528 magnetization 23.9068786
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.269344 electrons x Angstroem
Tr[quadrupol] -14246.395461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002122 eV
added-field ion interaction -15.012034 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67373E+00 rms(broyden)= 0.67373E+00
rms(prec ) = 0.71248E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8173
3.4309 2.4514 0.9891 0.9891 0.6327 0.6327 0.4555 0.4555 0.1071 0.3005
0.3005 0.2737 0.2116 0.2116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.63822657
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406626.51169854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.80999343
PAW double counting = 61588.58053692 -59963.56493937
entropy T*S EENTRO = -0.02151551
eigenvalues EBANDS = -2213.32802540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.67262338 eV
energy without entropy = -402.65110787 energy(sigma->0) = -402.66545154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11138
total energy-change (2. order) :-0.1925616E+01 (-0.4508973E-01)
number of electron 674.0000011 magnetization 28.4214657
augmentation part 200.0743096 magnetization 18.1465829
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.277206 electrons x Angstroem
Tr[quadrupol] -14246.475756
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002248 eV
added-field ion interaction -16.277289 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65427E+00 rms(broyden)= 0.65426E+00
rms(prec ) = 0.70011E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9282
4.8914 2.2927 1.0972 1.0972 0.7176 0.7176 0.7335 0.6409 0.1071 0.3133
0.3133 0.3381 0.2593 0.2088 0.1944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.37284624
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406624.38548398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.39322404
PAW double counting = 61588.63544305 -59963.69121633
entropy T*S EENTRO = -0.01377934
eigenvalues EBANDS = -2214.63407125
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.59823906 eV
energy without entropy = -404.58445972 energy(sigma->0) = -404.59364594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13411
total energy-change (2. order) :-0.4236882E+01 (-0.2623326E+00)
number of electron 674.0000011 magnetization 21.9607298
augmentation part 200.0308797 magnetization 13.8161850
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.280768 electrons x Angstroem
Tr[quadrupol] -14246.723170
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002306 eV
added-field ion interaction -14.811042 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56788E+00 rms(broyden)= 0.56787E+00
rms(prec ) = 0.60623E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1180
7.9356 2.1590 1.3903 1.3903 0.9336 0.7079 0.7079 0.5887 0.1071 0.3826
0.3151 0.3151 0.2885 0.2631 0.2077 0.1958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.83903471
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406612.78623840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.14565112
PAW double counting = 61566.80274598 -59942.01608457
entropy T*S EENTRO = -0.01467982
eigenvalues EBANDS = -2228.53034839
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.83512085 eV
energy without entropy = -408.82044103 energy(sigma->0) = -408.83022758
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13063
total energy-change (2. order) :-0.2963654E+01 (-0.1664234E+00)
number of electron 674.0000011 magnetization 19.7419036
augmentation part 200.0065945 magnetization 14.7096932
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.240597 electrons x Angstroem
Tr[quadrupol] -14246.814962
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001693 eV
added-field ion interaction -10.538394 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59119E+00 rms(broyden)= 0.59117E+00
rms(prec ) = 0.60418E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1252
8.8054 2.1567 1.4761 1.4761 0.9028 0.7154 0.7154 0.6034 0.1071 0.3905
0.3178 0.3178 0.2727 0.2727 0.2063 0.2048 0.1868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.11229526
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406591.10052688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.50773602
PAW double counting = 61551.10854443 -59926.68325525
entropy T*S EENTRO = -0.02856533
eigenvalues EBANDS = -2254.43980164
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.79877488 eV
energy without entropy = -411.77020955 energy(sigma->0) = -411.78925310
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10698
total energy-change (2. order) :-0.1668377E+01 (-0.1749391E-01)
number of electron 674.0000011 magnetization 18.7387822
augmentation part 200.0072551 magnetization 14.7440680
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.226014 electrons x Angstroem
Tr[quadrupol] -14246.709723
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001494 eV
added-field ion interaction -8.550961 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56697E+00 rms(broyden)= 0.56696E+00
rms(prec ) = 0.57557E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0778
8.9569 2.1638 1.4879 1.4879 0.8944 0.7176 0.7176 0.6061 0.3864 0.3173
0.3173 0.1071 0.2696 0.2696 0.2073 0.1975 0.1484 0.1484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.09992749
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406577.14265318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.80572208
PAW double counting = 61535.66849321 -59911.38112422
entropy T*S EENTRO = -0.02059847
eigenvalues EBANDS = -2270.22171717
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.46715175 eV
energy without entropy = -413.44655328 energy(sigma->0) = -413.46028559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10351
total energy-change (2. order) :-0.6113273E+00 (-0.4947258E-02)
number of electron 674.0000011 magnetization 17.1672264
augmentation part 200.0192131 magnetization 13.6140583
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.224347 electrons x Angstroem
Tr[quadrupol] -14246.566694
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001472 eV
added-field ion interaction -8.487896 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55871E+00 rms(broyden)= 0.55871E+00
rms(prec ) = 0.56879E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0867
9.4403 2.1815 1.5033 1.5033 0.9006 0.7223 0.7223 0.6061 0.4091 0.4091
0.1071 0.3858 0.3155 0.3155 0.2860 0.2638 0.2077 0.1962 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.16301507
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406570.10803079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.18385623
PAW double counting = 61521.15633911 -59896.86150522
entropy T*S EENTRO = -0.01619119
eigenvalues EBANDS = -2277.32076082
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.07847909 eV
energy without entropy = -414.06228789 energy(sigma->0) = -414.07308202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10934
total energy-change (2. order) :-0.3477577E+00 (-0.5582683E-02)
number of electron 674.0000011 magnetization 13.4335668
augmentation part 200.0232301 magnetization 10.5184498
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.221268 electrons x Angstroem
Tr[quadrupol] -14246.392451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001432 eV
added-field ion interaction -8.371390 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55861E+00 rms(broyden)= 0.55860E+00
rms(prec ) = 0.57145E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1574
10.7372 2.1929 1.5289 1.5289 0.9383 0.8180 0.8180 0.7161 0.7161 0.6038
0.4060 0.1071 0.3177 0.3177 0.2903 0.2903 0.2516 0.2077 0.1948 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.27956109
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406561.15808976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.82334450
PAW double counting = 61502.56267543 -59878.26658350
entropy T*S EENTRO = -0.00761831
eigenvalues EBANDS = -2286.38432477
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.42623680 eV
energy without entropy = -414.41861849 energy(sigma->0) = -414.42369736
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12314
total energy-change (2. order) :-0.5362322E+00 (-0.1782907E-01)
number of electron 674.0000011 magnetization 9.4571421
augmentation part 200.0401863 magnetization 7.5920081
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.203451 electrons x Angstroem
Tr[quadrupol] -14246.006226
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001211 eV
added-field ion interaction -7.697333 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47831E+00 rms(broyden)= 0.47831E+00
rms(prec ) = 0.49114E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2725
12.9951 2.1391 1.6363 1.6363 1.1889 1.1889 0.8872 0.7053 0.7053 0.5609
0.5609 0.1071 0.3733 0.3132 0.3132 0.3285 0.2584 0.2563 0.2077 0.1951
0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.95383879
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406541.62037820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.20412024
PAW double counting = 61476.77359702 -59852.60046503
entropy T*S EENTRO = 0.01288259
eigenvalues EBANDS = -2306.41086288
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.96246896 eV
energy without entropy = -414.97535155 energy(sigma->0) = -414.96676315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11940
total energy-change (2. order) :-0.4897119E+00 (-0.1078086E-01)
number of electron 674.0000011 magnetization 7.3584343
augmentation part 200.0488688 magnetization 5.9823480
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.156433 electrons x Angstroem
Tr[quadrupol] -14245.412088
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000716 eV
added-field ion interaction -4.518223 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37834E+00 rms(broyden)= 0.37834E+00
rms(prec ) = 0.39330E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3152
14.5010 2.0874 1.8764 1.8764 1.1528 1.1528 0.7108 0.7108 0.7414 0.6103
0.6103 0.4509 0.1071 0.3627 0.3137 0.3137 0.2871 0.2617 0.2387 0.2077
0.1950 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.13344453
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406515.40263839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.55681295
PAW double counting = 61486.22351383 -59862.38579453
entropy T*S EENTRO = 0.01178853
eigenvalues EBANDS = -2335.31410626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.45218083 eV
energy without entropy = -415.46396936 energy(sigma->0) = -415.45611034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10991
total energy-change (2. order) :-0.5725154E-01 (-0.4896280E-02)
number of electron 674.0000011 magnetization 5.6756587
augmentation part 200.0665851 magnetization 4.5718835
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.129963 electrons x Angstroem
Tr[quadrupol] -14244.823408
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000494 eV
added-field ion interaction -3.365934 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31294E+00 rms(broyden)= 0.31293E+00
rms(prec ) = 0.32894E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3945
16.6711 2.0141 2.0141 1.9909 1.2006 1.2006 0.8183 0.8183 0.7133 0.7133
0.6543 0.5718 0.1071 0.3792 0.3144 0.3144 0.3053 0.2662 0.2523 0.2078
0.1952 0.1662 0.1846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.28595468
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406492.74071774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.30939242
PAW double counting = 61516.44008205 -59893.05669676
entropy T*S EENTRO = 0.00688709
eigenvalues EBANDS = -2358.47913263
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.50943237 eV
energy without entropy = -415.51631947 energy(sigma->0) = -415.51172807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10779
total energy-change (2. order) :-0.3802381E+00 (-0.4287048E-02)
number of electron 674.0000011 magnetization 4.7250667
augmentation part 200.1119095 magnetization 3.8838836
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.109946 electrons x Angstroem
Tr[quadrupol] -14244.042301
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000354 eV
added-field ion interaction -2.191449 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21471E+00 rms(broyden)= 0.21471E+00
rms(prec ) = 0.23245E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5105
19.6067 2.0463 2.0463 1.8600 1.5368 1.5368 0.9216 0.9216 0.6981 0.6981
0.6379 0.6379 0.4393 0.1071 0.3621 0.3141 0.3141 0.3132 0.2602 0.2531
0.2077 0.1951 0.1659 0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.46058062
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406461.22215965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.65780413
PAW double counting = 61572.86260451 -59950.27418417
entropy T*S EENTRO = 0.00541542
eigenvalues EBANDS = -2390.10452987
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.88967050 eV
energy without entropy = -415.89508592 energy(sigma->0) = -415.89147564
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10640
total energy-change (2. order) :-0.6739188E+00 (-0.3919867E-02)
number of electron 674.0000011 magnetization 4.4375281
augmentation part 200.1866558 magnetization 3.6899096
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.093363 electrons x Angstroem
Tr[quadrupol] -14243.164582
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000255 eV
added-field ion interaction -1.025229 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15792E+00 rms(broyden)= 0.15792E+00
rms(prec ) = 0.17755E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5544
21.0204 2.2663 2.2663 1.7808 1.7808 1.5936 0.9194 0.9194 0.6978 0.6978
0.6687 0.6687 0.5725 0.1071 0.3898 0.3143 0.3143 0.3250 0.3031 0.2614
0.2511 0.2077 0.1951 0.1660 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.62689939
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406426.07406662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.71612582
PAW double counting = 61628.87923837 -60007.10134831
entropy T*S EENTRO = 0.00472034
eigenvalues EBANDS = -2425.33995686
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56358935 eV
energy without entropy = -416.56830969 energy(sigma->0) = -416.56516280
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10388
total energy-change (2. order) :-0.3416026E+00 (-0.2015906E-02)
number of electron 674.0000011 magnetization 3.8507913
augmentation part 200.2112547 magnetization 3.1368420
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.046542 electrons x Angstroem
Tr[quadrupol] -14242.560088
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000063 eV
added-field ion interaction -2.177430 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13026E+00 rms(broyden)= 0.13026E+00
rms(prec ) = 0.13680E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5521
21.7856 2.3360 2.3360 1.9327 1.9327 1.4336 0.9302 0.9302 0.7038 0.7038
0.7100 0.7100 0.5828 0.4157 0.1071 0.3505 0.3141 0.3141 0.3079 0.2654
0.2584 0.2536 0.2077 0.1951 0.1660 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.47488979
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406408.70819713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.26715889
PAW double counting = 61647.82638677 -60026.29022385
entropy T*S EENTRO = 0.00421899
eigenvalues EBANDS = -2441.20422393
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90519195 eV
energy without entropy = -416.90941094 energy(sigma->0) = -416.90659828
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10399
total energy-change (2. order) :-0.1784207E+00 (-0.1114889E-02)
number of electron 674.0000011 magnetization 3.1832423
augmentation part 200.2243623 magnetization 2.5984566
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.012832 electrons x Angstroem
Tr[quadrupol] -14242.174076
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.791741 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10829E+00 rms(broyden)= 0.10829E+00
rms(prec ) = 0.11523E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5368
22.3529 2.3940 2.3940 1.9338 1.9338 1.4090 0.9540 0.9540 0.7102 0.7102
0.7443 0.7443 0.5715 0.4854 0.1071 0.3801 0.3144 0.3144 0.3151 0.3065
0.2607 0.2537 0.1951 0.2080 0.2088 0.1660 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.86063780
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406394.25625424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.99579112
PAW double counting = 61661.16375254 -60039.82829775
entropy T*S EENTRO = 0.00330195
eigenvalues EBANDS = -2456.74734258
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08361264 eV
energy without entropy = -417.08691459 energy(sigma->0) = -417.08471329
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10442
total energy-change (2. order) :-0.8429998E-01 (-0.6973736E-03)
number of electron 674.0000011 magnetization 2.0523027
augmentation part 200.2355623 magnetization 1.6011668
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.000580 electrons x Angstroem
Tr[quadrupol] -14241.836832
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.039219 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86295E-01 rms(broyden)= 0.86294E-01
rms(prec ) = 0.89330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5337
22.9474 2.6005 2.6005 1.7812 1.7812 1.4098 1.0565 1.0565 0.8086 0.8086
0.7064 0.7064 0.5869 0.5869 0.4157 0.1071 0.3141 0.3141 0.3414 0.3097
0.2789 0.2618 0.2509 0.2077 0.1951 0.1660 0.1699 0.1746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.69160257
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406382.89429192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.83939003
PAW double counting = 61666.88906757 -60045.67758412
entropy T*S EENTRO = 0.00132360
eigenvalues EBANDS = -2468.74221886
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.16791262 eV
energy without entropy = -417.16923622 energy(sigma->0) = -417.16835382
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11074
total energy-change (2. order) :-0.9686950E-01 (-0.1001351E-02)
number of electron 674.0000011 magnetization 1.3650536
augmentation part 200.2431509 magnetization 1.1547396
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.000825 electrons x Angstroem
Tr[quadrupol] -14241.280042
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.055805 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90025E-01 rms(broyden)= 0.90023E-01
rms(prec ) = 0.10217E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5074
23.1100 2.6401 2.6401 1.6655 1.6655 1.4944 1.1529 1.1529 0.8111 0.8111
0.7042 0.7042 0.6479 0.5260 0.5260 0.1071 0.3674 0.3607 0.3140 0.3140
0.3098 0.2680 0.2600 0.2527 0.2077 0.1951 0.1717 0.1661 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.59657815
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406365.57265924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.66122702
PAW double counting = 61665.31466564 -60044.14111598
entropy T*S EENTRO = -0.00081033
eigenvalues EBANDS = -2485.84746589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.26478212 eV
energy without entropy = -417.26397179 energy(sigma->0) = -417.26451201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11085
total energy-change (2. order) :-0.4396315E-01 (-0.8823996E-03)
number of electron 674.0000011 magnetization 0.6288490
augmentation part 200.2381557 magnetization 0.5590736
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.005696 electrons x Angstroem
Tr[quadrupol] -14240.882478
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.368476 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58288E-01 rms(broyden)= 0.58287E-01
rms(prec ) = 0.63708E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5167
23.5584 2.7476 2.7476 1.9975 1.3922 1.3922 1.4671 1.0820 1.0820 0.7051
0.7051 0.7784 0.7784 0.6008 0.6008 0.4546 0.1071 0.3675 0.3140 0.3140
0.3266 0.3057 0.2627 0.2548 0.2506 0.2077 0.1951 0.1718 0.1662 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.28390649
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406354.13211262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61339445
PAW double counting = 61649.31308573 -60027.89850545
entropy T*S EENTRO = -0.00070762
eigenvalues EBANDS = -2497.21260477
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30874527 eV
energy without entropy = -417.30803765 energy(sigma->0) = -417.30850940
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11497
total energy-change (2. order) :-0.1339020E+00 (-0.1139427E-02)
number of electron 674.0000011 magnetization -0.1692458
augmentation part 200.2333771 magnetization -0.0942599
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.002242 electrons x Angstroem
Tr[quadrupol] -14240.489614
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.138317 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56136E-01 rms(broyden)= 0.56133E-01
rms(prec ) = 0.61135E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5261
24.0210 2.8486 2.8486 2.1548 1.6638 1.5734 1.5734 1.0759 1.0759 0.8082
0.8082 0.7063 0.7063 0.6304 0.5204 0.5204 0.1071 0.3935 0.3646 0.3142
0.3142 0.3049 0.3049 0.2594 0.2511 0.2511 0.2077 0.1951 0.1717 0.1662
0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.51406559
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406341.73146893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47862017
PAW double counting = 61637.30602682 -60015.68421484
entropy T*S EENTRO = -0.00073920
eigenvalues EBANDS = -2510.04973537
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44264724 eV
energy without entropy = -417.44190804 energy(sigma->0) = -417.44240084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11799
total energy-change (2. order) :-0.1017337E+00 (-0.1340488E-02)
number of electron 674.0000011 magnetization -0.4995941
augmentation part 200.2331844 magnetization -0.2752844
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.008314 electrons x Angstroem
Tr[quadrupol] -14240.046094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.488206 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69523E-01 rms(broyden)= 0.69522E-01
rms(prec ) = 0.76350E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5219
24.2476 3.7950 2.2547 2.2547 1.7674 1.6191 1.6191 1.1213 1.1213 0.8257
0.8257 0.7058 0.7058 0.6226 0.5587 0.5587 0.4552 0.1071 0.3688 0.3141
0.3141 0.3264 0.3115 0.2590 0.2590 0.2528 0.2077 0.1951 0.2228 0.1717
0.1662 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.16417529
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406328.25825437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35528887
PAW double counting = 61635.41272384 -60013.71780696
entropy T*S EENTRO = -0.00015631
eigenvalues EBANDS = -2523.22514985
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.54438095 eV
energy without entropy = -417.54422464 energy(sigma->0) = -417.54432885
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11255
total energy-change (2. order) :-0.5033484E-01 (-0.6091668E-03)
number of electron 674.0000011 magnetization -0.5301800
augmentation part 200.2328595 magnetization -0.2549612
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.019100 electrons x Angstroem
Tr[quadrupol] -14239.798614
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -1.064521 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57649E-01 rms(broyden)= 0.57648E-01
rms(prec ) = 0.60541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5362
24.3720 4.9421 2.3304 2.3304 1.7041 1.4595 1.4595 1.3212 1.3212 0.8810
0.8810 0.7042 0.7042 0.6444 0.6444 0.5319 0.5319 0.1071 0.3775 0.3664
0.3142 0.3142 0.3034 0.3034 0.2607 0.2510 0.2510 0.2077 0.1951 0.1663
0.1665 0.1716 0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.58785112
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406321.19675406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29337814
PAW double counting = 61636.74988268 -60015.03559773
entropy T*S EENTRO = 0.00025408
eigenvalues EBANDS = -2529.71852853
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59471579 eV
energy without entropy = -417.59496987 energy(sigma->0) = -417.59480048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11732
total energy-change (2. order) :-0.8015666E-01 (-0.8013619E-03)
number of electron 674.0000011 magnetization -0.3381289
augmentation part 200.2309908 magnetization -0.0856926
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.037670 electrons x Angstroem
Tr[quadrupol] -14239.582137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction -1.987179 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42722E-01 rms(broyden)= 0.42722E-01
rms(prec ) = 0.43793E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5276
24.3484 5.4596 2.4627 2.4627 1.5707 1.4026 1.4026 1.4284 1.4284 0.9094
0.9094 0.7040 0.7040 0.6875 0.6875 0.5527 0.4623 0.4623 0.1071 0.3802
0.3471 0.3141 0.3141 0.3078 0.2879 0.2608 0.2521 0.2479 0.2077 0.1951
0.1718 0.1676 0.1662 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.66516218
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406315.80123182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22154403
PAW double counting = 61637.85914241 -60016.09998385
entropy T*S EENTRO = 0.00021369
eigenvalues EBANDS = -2534.24451760
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67487245 eV
energy without entropy = -417.67508614 energy(sigma->0) = -417.67494368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11267
total energy-change (2. order) :-0.3620154E-01 (-0.3592752E-03)
number of electron 674.0000011 magnetization -0.2199285
augmentation part 200.2278406 magnetization -0.0355039
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.052469 electrons x Angstroem
Tr[quadrupol] -14239.501548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000081 eV
added-field ion interaction -2.611308 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27080E-01 rms(broyden)= 0.27080E-01
rms(prec ) = 0.27641E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5364
24.4358 6.1131 2.5746 2.5746 1.5087 1.4904 1.4904 1.4129 1.4129 0.9027
0.9027 0.8137 0.8137 0.7051 0.7051 0.6048 0.5407 0.5407 0.1071 0.3927
0.3724 0.3142 0.3142 0.3124 0.3124 0.2716 0.2609 0.2511 0.2470 0.2077
0.1951 0.1718 0.1672 0.1663 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.04099450
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406314.23471003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20516448
PAW double counting = 61637.66906740 -60015.86288833
entropy T*S EENTRO = 0.00003339
eigenvalues EBANDS = -2535.25353392
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71107398 eV
energy without entropy = -417.71110737 energy(sigma->0) = -417.71108511
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11573
total energy-change (2. order) :-0.5781415E-01 (-0.4058667E-03)
number of electron 674.0000011 magnetization -0.2253242
augmentation part 200.2267991 magnetization -0.1004318
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.066902 electrons x Angstroem
Tr[quadrupol] -14239.420384
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000131 eV
added-field ion interaction -3.129986 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22740E-01 rms(broyden)= 0.22740E-01
rms(prec ) = 0.23700E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5653
24.5452 7.3467 2.6535 2.6535 1.7054 1.4702 1.4702 1.5042 1.5042 0.9460
0.9460 0.7048 0.7048 0.8122 0.8122 0.6190 0.6190 0.5646 0.5646 0.1071
0.3870 0.3616 0.3141 0.3141 0.3094 0.3094 0.2685 0.2607 0.2521 0.2462
0.2077 0.1951 0.1718 0.1672 0.1662 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.52226674
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406312.36518760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15786188
PAW double counting = 61638.15929203 -60016.34456939
entropy T*S EENTRO = -0.00019797
eigenvalues EBANDS = -2536.62315234
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76888813 eV
energy without entropy = -417.76869016 energy(sigma->0) = -417.76882214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11244
total energy-change (2. order) :-0.6040024E-01 (-0.2137753E-03)
number of electron 674.0000011 magnetization -0.1482408
augmentation part 200.2288003 magnetization -0.0440358
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.076464 electrons x Angstroem
Tr[quadrupol] -14239.340837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000171 eV
added-field ion interaction -3.349220 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17430E-01 rms(broyden)= 0.17429E-01
rms(prec ) = 0.18678E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5995
24.5202 8.9703 2.7898 2.7898 1.9695 1.5450 1.5450 1.4611 1.4611 1.0234
1.0234 0.7046 0.7046 0.8111 0.8111 0.7936 0.6375 0.5379 0.5379 0.1071
0.3956 0.3706 0.3141 0.3141 0.3350 0.3054 0.3054 0.2663 0.2602 0.2520
0.2462 0.2077 0.1951 0.1718 0.1672 0.1662 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.30299203
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406309.88959046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08804889
PAW double counting = 61642.09993630 -60020.34996195
entropy T*S EENTRO = -0.00024005
eigenvalues EBANDS = -2538.80527164
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82928837 eV
energy without entropy = -417.82904832 energy(sigma->0) = -417.82920835
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11610
total energy-change (2. order) :-0.9380930E-01 (-0.2228827E-03)
number of electron 674.0000011 magnetization -0.0678180
augmentation part 200.2305187 magnetization -0.0031432
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.086588 electrons x Angstroem
Tr[quadrupol] -14239.288714
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000219 eV
added-field ion interaction -3.534286 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11503E-01 rms(broyden)= 0.11502E-01
rms(prec ) = 0.12120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6165
24.4020 10.2215 2.8797 2.8797 2.1195 1.5650 1.5650 1.5245 1.5245 1.0505
1.0505 0.8961 0.7045 0.7045 0.7966 0.7966 0.6403 0.5636 0.5636 0.4932
0.1071 0.3850 0.3664 0.3141 0.3141 0.3121 0.3121 0.2814 0.2631 0.2576
0.2530 0.2456 0.2077 0.1951 0.1718 0.1672 0.1662 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.11787739
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406308.37958106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99368428
PAW double counting = 61645.15358200 -60023.45375510
entropy T*S EENTRO = -0.00036900
eigenvalues EBANDS = -2540.07933470
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92309767 eV
energy without entropy = -417.92272867 energy(sigma->0) = -417.92297467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10916
total energy-change (2. order) :-0.3134866E-01 (-0.6183561E-04)
number of electron 674.0000011 magnetization -0.0460666
augmentation part 200.2308100 magnetization -0.0108859
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.093352 electrons x Angstroem
Tr[quadrupol] -14239.298036
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000255 eV
added-field ion interaction -3.531854 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82424E-02 rms(broyden)= 0.82419E-02
rms(prec ) = 0.92031E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6257
24.3591 11.1928 2.9779 2.9779 2.3069 1.5652 1.5652 1.5601 1.5601 1.0773
1.0773 0.9354 0.8237 0.8237 0.7045 0.7045 0.6503 0.5820 0.5555 0.5555
0.1071 0.4040 0.3701 0.3595 0.3141 0.3141 0.3095 0.3095 0.2077 0.2713
0.2608 0.2550 0.2513 0.2459 0.1951 0.1718 0.1672 0.1662 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.12027440
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406308.58435734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96843974
PAW double counting = 61645.20999947 -60023.51574213
entropy T*S EENTRO = -0.00033448
eigenvalues EBANDS = -2539.87752450
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.95444633 eV
energy without entropy = -417.95411185 energy(sigma->0) = -417.95433484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10403
total energy-change (2. order) :-0.7323032E-02 (-0.2420646E-04)
number of electron 674.0000011 magnetization -0.0337972
augmentation part 200.2320134 magnetization -0.0109339
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.099411 electrons x Angstroem
Tr[quadrupol] -14239.307545
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000289 eV
added-field ion interaction -3.464475 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45171E-02 rms(broyden)= 0.45165E-02
rms(prec ) = 0.49044E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6161
24.3231 11.6266 2.9540 2.9540 2.3395 1.6371 1.6371 1.5564 1.5564 1.0803
1.0803 0.9900 0.8491 0.8491 0.7045 0.7045 0.7280 0.5932 0.5932 0.5529
0.5529 0.1071 0.3860 0.3720 0.3141 0.3141 0.3288 0.3055 0.3055 0.2077
0.1951 0.2690 0.2608 0.2506 0.2500 0.2444 0.1718 0.1672 0.1662 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.18761870
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406308.65064605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95970286
PAW double counting = 61646.02344916 -60024.35486176
entropy T*S EENTRO = -0.00043517
eigenvalues EBANDS = -2539.85139562
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96176936 eV
energy without entropy = -417.96133419 energy(sigma->0) = -417.96162430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8704
total energy-change (2. order) :-0.1270110E-02 (-0.7528627E-05)
number of electron 674.0000011 magnetization -0.0154051
augmentation part 200.2319386 magnetization 0.0020227
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.102813 electrons x Angstroem
Tr[quadrupol] -14239.328798
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000309 eV
added-field ion interaction -3.276277 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37301E-02 rms(broyden)= 0.37299E-02
rms(prec ) = 0.45854E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6018
24.2966 11.8316 2.8811 2.8811 2.2182 2.2182 1.5483 1.5483 1.3150 1.3150
1.0754 1.0754 0.8493 0.8493 0.8499 0.7046 0.7046 0.6409 0.6409 0.5474
0.5474 0.1071 0.3884 0.3884 0.3546 0.3141 0.3141 0.3121 0.3121 0.2985
0.2077 0.1951 0.2669 0.2607 0.2523 0.2471 0.2429 0.1718 0.1672 0.1659
0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.37579725
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406309.02382711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96012445
PAW double counting = 61645.81120225 -60024.14479044
entropy T*S EENTRO = -0.00041545
eigenvalues EBANDS = -2539.66592893
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96303947 eV
energy without entropy = -417.96262402 energy(sigma->0) = -417.96290099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7994
total energy-change (2. order) :-0.4658732E-03 (-0.3670014E-05)
number of electron 674.0000011 magnetization -0.0046140
augmentation part 200.2313584 magnetization 0.0065056
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.105458 electrons x Angstroem
Tr[quadrupol] -14239.356150
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000325 eV
added-field ion interaction -3.045943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24389E-02 rms(broyden)= 0.24387E-02
rms(prec ) = 0.28705E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5882
24.2836 11.9220 2.9599 2.9599 2.2535 2.2535 1.5329 1.5329 1.3802 1.3802
1.0240 1.0240 0.8832 0.8832 0.8984 0.7045 0.7045 0.7085 0.7085 0.5458
0.5458 0.5117 0.1071 0.3987 0.3704 0.3510 0.3141 0.3141 0.3097 0.3097
0.2077 0.1951 0.2848 0.2662 0.2608 0.2517 0.2472 0.2424 0.1718 0.1672
0.1659 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.60611484
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406309.60909523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96320481
PAW double counting = 61645.08398836 -60023.41036686
entropy T*S EENTRO = -0.00041939
eigenvalues EBANDS = -2539.32173039
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96350534 eV
energy without entropy = -417.96308595 energy(sigma->0) = -417.96336555
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7257
total energy-change (2. order) :-0.5238935E-03 (-0.1830624E-05)
number of electron 674.0000011 magnetization 0.0104888
augmentation part 200.2315242 magnetization 0.0173748
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.107310 electrons x Angstroem
Tr[quadrupol] -14239.395214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000337 eV
added-field ion interaction -2.459077 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20473E-02 rms(broyden)= 0.20471E-02
rms(prec ) = 0.25654E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5830
24.2621 11.9959 3.0421 3.0421 2.3577 2.3577 1.5267 1.5267 1.4460 1.4460
1.3233 1.0357 1.0357 0.8218 0.8218 0.7045 0.7045 0.7958 0.6632 0.6078
0.5465 0.5465 0.1071 0.4123 0.3865 0.3669 0.3141 0.3141 0.3300 0.3069
0.3069 0.2077 0.1951 0.2764 0.2640 0.2601 0.2525 0.2463 0.2414 0.1718
0.1672 0.1659 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.19296921
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406309.95509729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96327414
PAW double counting = 61645.11665271 -60023.44784889
entropy T*S EENTRO = -0.00042625
eigenvalues EBANDS = -2539.55835138
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96402924 eV
energy without entropy = -417.96360299 energy(sigma->0) = -417.96388715
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7294
total energy-change (2. order) :-0.4834543E-03 (-0.1884164E-05)
number of electron 674.0000011 magnetization 0.0161000
augmentation part 200.2316340 magnetization 0.0173772
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.111922 electrons x Angstroem
Tr[quadrupol] -14239.197046
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000366 eV
added-field ion interaction -6.571940 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32303E-02 rms(broyden)= 0.32301E-02
rms(prec ) = 0.45276E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5778
24.2498 12.0473 3.0840 3.0840 2.5707 2.5707 1.5377 1.5377 1.4894 1.4894
1.3755 1.0643 1.0643 0.8415 0.8415 0.7045 0.7045 0.7705 0.6719 0.6719
0.5497 0.5497 0.5398 0.1071 0.3880 0.3880 0.3141 0.3141 0.3513 0.3254
0.3077 0.3077 0.2077 0.1951 0.2727 0.2633 0.2597 0.2522 0.2466 0.2412
0.1718 0.1672 0.1659 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.08007648
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406310.49792125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96401141
PAW double counting = 61645.04885632 -60023.38467196
entropy T*S EENTRO = -0.00044022
eigenvalues EBANDS = -2534.89922198
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96451269 eV
energy without entropy = -417.96407247 energy(sigma->0) = -417.96436595
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6687
total energy-change (2. order) :-0.1845897E-03 (-0.7253643E-06)
number of electron 674.0000011 magnetization 0.0132112
augmentation part 200.2314317 magnetization 0.0124707
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.115532 electrons x Angstroem
Tr[quadrupol] -14239.097215
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000390 eV
added-field ion interaction -8.852161 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29354E-02 rms(broyden)= 0.29352E-02
rms(prec ) = 0.42989E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6120
24.1756 12.0608 3.8494 2.4263 2.1313 2.1313 1.5257 1.5257 1.3925 1.3925
0.9201 0.9201 0.8574 0.7174 0.7174 0.6045 0.6045 0.5491 0.5491 0.0911
0.4066 0.4066 0.3590 0.3590 0.3217 0.1718 0.1673 0.1660 0.1659 0.1951
0.2085 0.3047 0.2968 0.2743 0.2743 0.2414 0.2469 0.2529 0.2606 0.2593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.79983207
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406310.85428502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96554963
PAW double counting = 61644.68598255 -60023.01794519
entropy T*S EENTRO = -0.00042775
eigenvalues EBANDS = -2532.26820209
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96469728 eV
energy without entropy = -417.96426953 energy(sigma->0) = -417.96455470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6526
total energy-change (2. order) :-0.2665728E-03 (-0.5993495E-06)
number of electron 674.0000011 magnetization 0.0102274
augmentation part 200.2316109 magnetization 0.0095910
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.116267 electrons x Angstroem
Tr[quadrupol] -14239.066199
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000395 eV
added-field ion interaction -9.602307 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15626E-02 rms(broyden)= 0.15623E-02
rms(prec ) = 0.20780E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5944
24.1711 12.0551 3.9380 2.4929 2.2132 2.2132 1.5221 1.5221 1.4295 1.4295
0.9424 0.9424 0.8955 0.7125 0.7125 0.5328 0.5328 0.6123 0.5680 0.5680
0.0726 0.3980 0.3980 0.3529 0.3529 0.3199 0.1718 0.1673 0.1659 0.1661
0.1950 0.2081 0.3051 0.2955 0.2406 0.2706 0.2688 0.2593 0.2479 0.2554
0.2517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.04968094
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406310.99102620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96501667
PAW double counting = 61644.83170125 -60023.16716434
entropy T*S EENTRO = -0.00043027
eigenvalues EBANDS = -2531.37754042
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96496385 eV
energy without entropy = -417.96453358 energy(sigma->0) = -417.96482043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6135
total energy-change (2. order) :-0.2887538E-03 (-0.4050450E-06)
number of electron 674.0000011 magnetization 0.0087115
augmentation part 200.2315472 magnetization 0.0085468
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.116474 electrons x Angstroem
Tr[quadrupol] -14239.054223
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000397 eV
added-field ion interaction -9.966871 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93037E-03 rms(broyden)= 0.92983E-03
rms(prec ) = 0.11553E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5739
24.1726 12.0409 3.9662 2.5163 2.2449 2.2449 1.5164 1.5164 1.4393 1.4393
0.9557 0.9557 0.8768 0.6932 0.6932 0.6738 0.6738 0.6335 0.5506 0.5506
0.0583 0.4389 0.4089 0.3694 0.3694 0.1718 0.1673 0.1659 0.1661 0.1950
0.2082 0.3285 0.3165 0.3055 0.2894 0.2772 0.2408 0.2652 0.2598 0.2467
0.2524 0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.68511545
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406311.22247382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96539674
PAW double counting = 61644.69088549 -60023.02539525
entropy T*S EENTRO = -0.00042827
eigenvalues EBANDS = -2530.78315147
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96525261 eV
energy without entropy = -417.96482434 energy(sigma->0) = -417.96510985
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5292
total energy-change (2. order) :-0.2448039E-03 (-0.2277112E-06)
number of electron 674.0000011 magnetization 0.0049187
augmentation part 200.2313801 magnetization 0.0051430
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.116620 electrons x Angstroem
Tr[quadrupol] -14239.056636
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000398 eV
added-field ion interaction -9.979342 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89681E-03 rms(broyden)= 0.89643E-03
rms(prec ) = 0.12412E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5700
24.1917 12.0132 4.0575 2.5977 2.2371 2.2371 1.5229 1.5229 1.4968 1.4968
1.0590 1.0590 0.9137 0.9137 0.7726 0.7726 0.6325 0.6325 0.5734 0.5734
0.5290 0.0612 0.4090 0.4090 0.3662 0.3662 0.1718 0.1673 0.1659 0.1661
0.1950 0.2082 0.3150 0.3226 0.3052 0.2910 0.2736 0.2644 0.2594 0.2401
0.2530 0.2465 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.67264308
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406311.42217163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96594049
PAW double counting = 61644.54189046 -60022.87499557
entropy T*S EENTRO = -0.00042763
eigenvalues EBANDS = -2530.57317514
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96549741 eV
energy without entropy = -417.96506978 energy(sigma->0) = -417.96535487
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4761
total energy-change (2. order) :-0.2964039E-03 (-0.1575768E-06)
number of electron 674.0000011 magnetization -0.0000893
augmentation part 200.2312987 magnetization 0.0009320
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.116660 electrons x Angstroem
Tr[quadrupol] -14239.072824
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000398 eV
added-field ion interaction -9.634730 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53416E-03 rms(broyden)= 0.53353E-03
rms(prec ) = 0.67553E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5689
24.2087 11.9882 4.2807 3.0117 2.1314 2.1314 2.0650 1.5092 1.5092 1.2354
1.2354 1.0914 1.0914 0.8808 0.7327 0.7327 0.6959 0.6309 0.6309 0.5493
0.5493 0.0582 0.4813 0.4015 0.3878 0.3608 0.3608 0.1718 0.1673 0.1659
0.1661 0.1950 0.2082 0.3214 0.3136 0.3051 0.2910 0.2734 0.2645 0.2594
0.2401 0.2530 0.2465 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.01725480
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406311.54788644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96611784
PAW double counting = 61644.41455346 -60022.74719524
entropy T*S EENTRO = -0.00042896
eigenvalues EBANDS = -2530.79300780
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96579381 eV
energy without entropy = -417.96536486 energy(sigma->0) = -417.96565083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4947
total energy-change (2. order) :-0.4072672E-03 (-0.1636219E-06)
number of electron 674.0000011 magnetization -0.0002067
augmentation part 200.2312731 magnetization 0.0015885
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.116797 electrons x Angstroem
Tr[quadrupol] -14239.087494
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000399 eV
added-field ion interaction -9.297602 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42361E-03 rms(broyden)= 0.42281E-03
rms(prec ) = 0.44229E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5634
21.4086 11.7742 4.3855 2.8399 2.3136 1.9980 1.6541 1.6541 1.4568 1.2937
0.9441 0.8359 0.8359 0.7592 0.6032 0.6032 0.0502 0.5891 0.5578 0.5136
0.4318 0.3968 0.3663 0.3663 0.3399 0.1952 0.1717 0.1672 0.1660 0.1660
0.3085 0.3085 0.2364 0.2743 0.2640 0.2594 0.2450 0.2477 0.2491 0.3036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.35438165
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406311.65630690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96601879
PAW double counting = 61644.34133832 -60022.67457987
entropy T*S EENTRO = -0.00042734
eigenvalues EBANDS = -2531.02142425
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96620108 eV
energy without entropy = -417.96577374 energy(sigma->0) = -417.96605864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3938
total energy-change (2. order) :-0.3495736E-03 (-0.1108754E-06)
number of electron 674.0000011 magnetization 0.0006624
augmentation part 200.2312776 magnetization 0.0020291
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.116552 electrons x Angstroem
Tr[quadrupol] -14239.120734
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000397 eV
added-field ion interaction -8.582586 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58937E-03 rms(broyden)= 0.58880E-03
rms(prec ) = 0.77379E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5580
21.4058 11.8057 4.4754 3.0987 2.3001 2.1768 1.6788 1.6788 1.4256 1.4256
0.9967 0.8953 0.8953 0.7594 0.6307 0.6307 0.6011 0.0538 0.5455 0.5316
0.4455 0.4124 0.3953 0.3710 0.1952 0.1717 0.1672 0.1659 0.1660 0.3439
0.3353 0.3080 0.3080 0.3053 0.2741 0.2361 0.2641 0.2583 0.2503 0.2451
0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.06940025
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406311.75578961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96592807
PAW double counting = 61644.40922730 -60022.74365535
entropy T*S EENTRO = -0.00042786
eigenvalues EBANDS = -2531.63603198
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96655066 eV
energy without entropy = -417.96612280 energy(sigma->0) = -417.96640804
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3797
total energy-change (2. order) :-0.2373213E-03 (-0.8438762E-07)
number of electron 674.0000011 magnetization 0.0009302
augmentation part 200.2312438 magnetization 0.0017538
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.116484 electrons x Angstroem
Tr[quadrupol] -14239.153623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000397 eV
added-field ion interaction -7.882447 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43894E-03 rms(broyden)= 0.43820E-03
rms(prec ) = 0.56863E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5553
21.3934 11.8171 4.7918 3.3350 2.2772 2.2772 1.6859 1.6859 1.4895 1.4895
1.0684 0.9084 0.9084 0.7816 0.6502 0.6502 0.6344 0.0528 0.5855 0.5414
0.5133 0.4266 0.4003 0.3700 0.3700 0.1952 0.1717 0.1673 0.1659 0.1661
0.3371 0.3283 0.3050 0.3050 0.3051 0.2743 0.2360 0.2641 0.2579 0.2449
0.2492 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.76953952
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406311.84019874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96600775
PAW double counting = 61644.44564393 -60022.78065877
entropy T*S EENTRO = -0.00042714
eigenvalues EBANDS = -2532.25149304
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96678798 eV
energy without entropy = -417.96636084 energy(sigma->0) = -417.96664560
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3931
total energy-change (2. order) :-0.1920200E-03 (-0.8557052E-07)
number of electron 674.0000011 magnetization 0.0005112
augmentation part 200.2312083 magnetization 0.0010301
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.116375 electrons x Angstroem
Tr[quadrupol] -14239.186633
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000396 eV
added-field ion interaction -7.180633 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39436E-03 rms(broyden)= 0.39353E-03
rms(prec ) = 0.51253E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5635
21.3812 11.8071 5.4168 3.4881 2.3420 2.3420 1.6627 1.6627 1.5697 1.5697
1.3056 0.9570 0.8815 0.8815 0.7472 0.6294 0.6294 0.0513 0.6057 0.5572
0.5255 0.4854 0.4239 0.3958 0.1717 0.1673 0.1659 0.1661 0.1953 0.3710
0.3495 0.3370 0.3174 0.2972 0.2972 0.3046 0.2353 0.2742 0.2641 0.2573
0.2501 0.2445 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.47135356
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406311.90365086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96605590
PAW double counting = 61644.46383452 -60022.79914050
entropy T*S EENTRO = -0.00042863
eigenvalues EBANDS = -2532.88980251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96698000 eV
energy without entropy = -417.96655137 energy(sigma->0) = -417.96683712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3498
total energy-change (2. order) :-0.1340370E-03 (-0.5164702E-07)
number of electron 674.0000011 magnetization -0.0005573
augmentation part 200.2311910 magnetization -0.0001197
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.116234 electrons x Angstroem
Tr[quadrupol] -14239.219586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000395 eV
added-field ion interaction -6.478365 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28214E-03 rms(broyden)= 0.28098E-03
rms(prec ) = 0.35970E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5727
21.4288 11.7805 6.2071 3.7236 2.4523 2.3155 1.8850 1.6721 1.6721 1.3864
1.3864 0.9273 0.9273 0.8967 0.7639 0.6751 0.6751 0.6230 0.0522 0.5908
0.5383 0.5112 0.4246 0.4049 0.3844 0.3708 0.1951 0.1717 0.1673 0.1659
0.1661 0.3490 0.3367 0.3090 0.3090 0.3002 0.2824 0.2353 0.2736 0.2641
0.2570 0.2495 0.2450 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.17362265
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406311.93340687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96603170
PAW double counting = 61644.46302690 -60022.79842425
entropy T*S EENTRO = -0.00042943
eigenvalues EBANDS = -2533.56233326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96711403 eV
energy without entropy = -417.96668460 energy(sigma->0) = -417.96697089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3517
total energy-change (2. order) :-0.9325946E-04 (-0.5617188E-07)
number of electron 674.0000011 magnetization -0.0016007
augmentation part 200.2311844 magnetization -0.0010405
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.116094 electrons x Angstroem
Tr[quadrupol] -14239.252835
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000394 eV
added-field ion interaction -5.777815 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21038E-03 rms(broyden)= 0.20883E-03
rms(prec ) = 0.26251E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3024
12.0281 6.7858 6.7858 3.5775 2.3652 2.3652 1.7420 1.3881 1.3881 1.0095
1.0095 0.9556 0.9115 0.8390 0.7902 0.6595 0.0585 0.5804 0.5804 0.5109
0.5109 0.4179 0.3813 0.1717 0.1672 0.1659 0.1659 0.3528 0.3528 0.3420
0.3287 0.3110 0.2959 0.2829 0.2738 0.2631 0.2389 0.2516 0.2462 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.87417399
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406311.93691593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96594683
PAW double counting = 61644.44484107 -60022.78009730
entropy T*S EENTRO = -0.00043012
eigenvalues EBANDS = -2534.25952435
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96720729 eV
energy without entropy = -417.96677717 energy(sigma->0) = -417.96706392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3268
total energy-change (2. order) :-0.6568601E-04 (-0.4443576E-07)
number of electron 674.0000011 magnetization -0.0011748
augmentation part 200.2311915 magnetization -0.0004900
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.116010 electrons x Angstroem
Tr[quadrupol] -14239.286261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000394 eV
added-field ion interaction -5.081350 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13764E-03 rms(broyden)= 0.13525E-03
rms(prec ) = 0.15369E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3229
12.0734 7.2611 7.2611 3.6577 2.5127 2.2949 1.7604 1.5823 1.2951 1.1529
1.1529 0.9707 0.9707 0.7892 0.7830 0.7830 0.6129 0.5493 0.5493 0.0626
0.4779 0.4779 0.4153 0.3795 0.1717 0.1671 0.1661 0.1659 0.3494 0.3381
0.3360 0.3094 0.3094 0.3027 0.2390 0.2516 0.2461 0.2461 0.2631 0.2735
0.2781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.57063957
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406311.92674807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96582948
PAW double counting = 61644.42542481 -60022.76044541
entropy T*S EENTRO = -0.00042993
eigenvalues EBANDS = -2534.96634194
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96727298 eV
energy without entropy = -417.96684305 energy(sigma->0) = -417.96712967
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3061
total energy-change (2. order) :-0.3118972E-04 (-0.3162493E-07)
number of electron 674.0000011 magnetization -0.0004715
augmentation part 200.2311872 magnetization -0.0000153
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.116020 electrons x Angstroem
Tr[quadrupol] -14239.320265
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000394 eV
added-field ion interaction -4.389463 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90763E-04 rms(broyden)= 0.87083E-04
rms(prec ) = 0.10815E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3261
12.1172 7.6968 7.3538 3.6370 2.5685 2.2752 1.9801 1.5963 1.4147 1.1184
1.1184 0.9968 0.9968 0.8131 0.8131 0.7886 0.6062 0.6062 0.5317 0.5317
0.0692 0.5170 0.4124 0.1717 0.1671 0.1661 0.1659 0.3843 0.3527 0.3527
0.3369 0.3369 0.3072 0.3010 0.3010 0.2394 0.2514 0.2458 0.2458 0.2631
0.2729 0.2756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.26252650
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406311.92315799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96579698
PAW double counting = 61644.41945534 -60022.75431167
entropy T*S EENTRO = -0.00043017
eigenvalues EBANDS = -2535.66198167
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96730417 eV
energy without entropy = -417.96687400 energy(sigma->0) = -417.96716078
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2677
total energy-change (2. order) :-0.1073121E-04 (-0.1643232E-07)
number of electron 674.0000011 magnetization -0.0005024
augmentation part 200.2311785 magnetization -0.0002729
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.116023 electrons x Angstroem
Tr[quadrupol] -14239.354978
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000394 eV
added-field ion interaction -3.697253 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65494E-04 rms(broyden)= 0.60304E-04
rms(prec ) = 0.78027E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3360
12.2838 8.8816 7.0276 3.6363 2.5897 2.2783 2.0503 1.6530 1.4667 1.0990
1.0990 0.9894 0.9894 0.8650 0.8650 0.7753 0.6575 0.6175 0.5789 0.5789
0.0708 0.5064 0.4188 0.4188 0.1717 0.1671 0.1661 0.1659 0.3718 0.3536
0.3389 0.3389 0.3121 0.3121 0.3021 0.2838 0.2737 0.2630 0.2396 0.2517
0.2454 0.2454 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.95473654
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406311.92311960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96580329
PAW double counting = 61644.42124905 -60022.75601424
entropy T*S EENTRO = -0.00043049
eigenvalues EBANDS = -2536.35433796
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96731490 eV
energy without entropy = -417.96688441 energy(sigma->0) = -417.96717140
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2597
total energy-change (2. order) :-0.6956339E-05 (-0.1458649E-07)
number of electron 674.0000011 magnetization -0.0005024
augmentation part 200.2311785 magnetization -0.0002729
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.115996 electrons x Angstroem
Tr[quadrupol] -14239.372303
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000394 eV
added-field ion interaction -3.350289 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.30170079
Ewald energy TEWEN = 356401.77416520
-Hartree energ DENC = -406311.91606051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96576675
PAW double counting = 61644.42306179 -60022.75780963
entropy T*S EENTRO = -0.00042955
eigenvalues EBANDS = -2536.70835001
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96732186 eV
energy without entropy = -417.96689230 energy(sigma->0) = -417.96717867
--------------------------------------------------------------------------------------------------------
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 -73.8373 2 -73.8400 3 -73.8496 4 -73.8558 5 -73.8225
6 -73.8223 7 -73.8300 8 -73.8268 9 -73.8632 10 -73.8354
11 -73.8545 12 -73.8338 13 -73.8475 14 -73.8529 15 -73.8550
16 -73.8350 17 -74.3666 18 -74.3683 19 -74.3504 20 -74.3385
21 -74.3711 22 -74.3648 23 -74.3501 24 -74.3658 25 -74.3369
26 -74.3629 27 -74.3602 28 -74.3678 29 -74.3746 30 -74.3754
31 -74.3694 32 -74.3369 33 -74.3644 34 -74.3552 35 -74.3645
36 -74.3658 37 -74.3654 38 -74.3550 39 -74.3591 40 -74.3684
41 -74.3382 42 -74.3524 43 -74.3484 44 -74.3369 45 -74.3299
46 -74.3557 47 -74.3758 48 -74.3571 49 -73.8420 50 -73.8603
51 -73.8638 52 -73.8733 53 -74.2103 54 -73.8181 55 -73.8516
56 -73.8678 57 -73.8743 58 -73.8488 59 -73.8545 60 -73.8415
61 -73.8708 62 -73.8379 63 -73.8167 64 -73.8673 65 -40.1428
66 -39.8359 67 -39.4986 68 -40.8166 69 -76.9561 70 -77.1657
71 -76.9733 72 -76.0152 73 -95.0794
E-fermi : -0.1974 XC(G=0): -5.1122 alpha+bet : -5.3888
Fermi energy: -0.1974310981
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5874 1.00000
2 -21.5800 1.00000
3 -21.1294 1.00000
4 -20.6832 1.00000
5 -12.6394 1.00000
6 -9.7885 1.00000
7 -9.7684 1.00000
8 -9.4143 1.00000
9 -8.4409 1.00000
10 -7.9725 1.00000
11 -7.9463 1.00000
12 -7.9443 1.00000
13 -7.9415 1.00000
14 -7.9388 1.00000
15 -7.9365 1.00000
16 -7.7710 1.00000
17 -7.3135 1.00000
18 -7.2636 1.00000
19 -7.2058 1.00000
20 -7.0176 1.00000
21 -7.0139 1.00000
22 -7.0089 1.00000
23 -6.9488 1.00000
24 -6.8726 1.00000
25 -6.8699 1.00000
26 -6.8686 1.00000
27 -6.8583 1.00000
28 -6.8564 1.00000
29 -6.8523 1.00000
30 -6.8505 1.00000
31 -6.8428 1.00000
32 -6.6418 1.00000
33 -6.4076 1.00000
34 -6.4053 1.00000
35 -6.3905 1.00000
36 -6.1182 1.00000
37 -6.1153 1.00000
38 -6.1109 1.00000
39 -6.1096 1.00000
40 -6.1071 1.00000
41 -6.1049 1.00000
42 -6.1033 1.00000
43 -6.1006 1.00000
44 -6.0979 1.00000
45 -6.0938 1.00000
46 -6.0910 1.00000
47 -6.0885 1.00000
48 -6.0880 1.00000
49 -6.0831 1.00000
50 -6.0795 1.00000
51 -6.0129 1.00000
52 -6.0090 1.00000
53 -6.0049 1.00000
54 -5.9446 1.00000
55 -5.9397 1.00000
56 -5.9327 1.00000
57 -5.9316 1.00000
58 -5.9283 1.00000
59 -5.9178 1.00000
60 -5.7702 1.00000
61 -5.7640 1.00000
62 -5.7570 1.00000
63 -5.7487 1.00000
64 -5.7392 1.00000
65 -5.7297 1.00000
66 -5.6272 1.00000
67 -5.6232 1.00000
68 -5.6186 1.00000
69 -5.6165 1.00000
70 -5.6094 1.00000
71 -5.6070 1.00000
72 -5.5434 1.00000
73 -5.2873 1.00000
74 -5.2736 1.00000
75 -5.2702 1.00000
76 -5.2692 1.00000
77 -5.2647 1.00000
78 -5.2594 1.00000
79 -5.2067 1.00000
80 -5.1783 1.00000
81 -5.1749 1.00000
82 -5.1304 1.00000
83 -5.1159 1.00000
84 -5.1145 1.00000
85 -5.1063 1.00000
86 -5.1022 1.00000
87 -5.0987 1.00000
88 -5.0729 1.00000
89 -5.0706 1.00000
90 -5.0668 1.00000
91 -5.0662 1.00000
92 -5.0605 1.00000
93 -5.0570 1.00000
94 -5.0521 1.00000
95 -4.7353 1.00000
96 -4.6746 1.00000
97 -4.6621 1.00000
98 -4.6614 1.00000
99 -4.6494 1.00000
100 -4.6430 1.00000
101 -4.6256 1.00000
102 -4.6098 1.00000
103 -4.6088 1.00000
104 -4.6063 1.00000
105 -4.6026 1.00000
106 -4.5998 1.00000
107 -4.5960 1.00000
108 -4.5932 1.00000
109 -4.5907 1.00000
110 -4.5884 1.00000
111 -4.5834 1.00000
112 -4.5780 1.00000
113 -4.5167 1.00000
114 -4.4694 1.00000
115 -4.4662 1.00000
116 -4.4636 1.00000
117 -4.4594 1.00000
118 -4.4555 1.00000
119 -4.3550 1.00000
120 -4.1990 1.00000
121 -4.1913 1.00000
122 -4.1886 1.00000
123 -4.1805 1.00000
124 -4.1772 1.00000
125 -4.1703 1.00000
126 -4.1673 1.00000
127 -4.1622 1.00000
128 -4.1500 1.00000
129 -4.1106 1.00000
130 -4.1001 1.00000
131 -4.0808 1.00000
132 -4.0543 1.00000
133 -4.0328 1.00000
134 -4.0220 1.00000
135 -4.0202 1.00000
136 -4.0115 1.00000
137 -4.0104 1.00000
138 -3.9993 1.00000
139 -3.9291 1.00000
140 -3.8919 1.00000
141 -3.8843 1.00000
142 -3.8825 1.00000
143 -3.8785 1.00000
144 -3.8711 1.00000
145 -3.8607 1.00000
146 -3.8511 1.00000
147 -3.8505 1.00000
148 -3.8424 1.00000
149 -3.7652 1.00000
150 -3.7387 1.00000
151 -3.7364 1.00000
152 -3.6546 1.00000
153 -3.6497 1.00000
154 -3.6473 1.00000
155 -3.6448 1.00000
156 -3.6313 1.00000
157 -3.6114 1.00000
158 -3.5457 1.00000
159 -3.5313 1.00000
160 -3.5278 1.00000
161 -3.4084 1.00000
162 -3.3979 1.00000
163 -3.3938 1.00000
164 -3.3904 1.00000
165 -3.3845 1.00000
166 -3.3800 1.00000
167 -3.3136 1.00000
168 -3.2942 1.00000
169 -3.2918 1.00000
170 -3.2904 1.00000
171 -3.2795 1.00000
172 -3.2781 1.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.79831
E6 (eV) : -19.9961
E8 (eV) : -17.8023
% 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 391841.54876391668.99098************ -254.51155 -160.49415 117.92678
Hartree402156.04083401991.51141************ -212.45882 -137.68456 84.11436
E(xc) -2991.29912 -2991.22757 -3009.54057 -0.14105 -0.14024 0.11507
Local ************************812788.93433 464.72485 303.33956 -195.89983
n-local 304.38753 300.20468 241.39005 0.67264 1.68853 2.25609
augment 3337.40726 3339.15092 3449.05631 -0.36034 -1.44181 -0.94533
Kinetic 9876.56463 9863.65154 10143.71999 2.41409 -4.11324 -6.67603
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.77211 -39.71847 -26.91131 0.02811 0.01919 -0.00965
-------------------------------------------------------------------------------------
Total -68.42348 -67.77791 -4.48214 0.36793 1.17329 0.88147
in kB -35.44727 -35.11283 -2.32200 0.19061 0.60783 0.45665
external pressure = -24.29 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)
-----------------------------------------------------------------------------------
10.96276 6.34843 0.04185 0.001819 0.003437 0.002082
9.57875 8.75133 0.04019 0.003828 0.000005 0.008933
8.19291 6.35124 0.06069 0.004005 -0.000560 0.009611
6.80703 8.74919 0.06170 0.004058 0.004451 0.005125
12.34727 3.94818 0.03630 0.002072 0.001706 -0.002393
10.96473 1.54867 0.04313 -0.001650 0.002859 -0.001471
9.57970 3.94951 0.04745 0.001670 -0.000776 0.002686
2.64853 1.54896 0.03110 0.000001 0.001140 0.003121
15.12376 8.75014 0.06284 -0.004241 0.001210 0.003960
13.73562 6.35163 0.04745 0.000574 -0.002846 0.006053
12.34886 8.75056 0.04833 -0.000279 0.000232 0.001534
5.42293 6.35126 0.06174 -0.001571 0.001044 0.006027
8.19393 1.54886 0.04570 0.002571 0.000719 0.005295
6.80983 3.95000 0.05750 -0.001722 0.000721 -0.001961
5.42117 1.54760 0.04703 0.000872 0.003570 -0.005349
4.03568 3.94838 0.04340 -0.001828 0.004023 -0.005653
12.34810 7.14496 2.33889 -0.000540 -0.005920 0.000561
10.95908 4.74172 2.34246 0.009159 -0.005788 -0.011614
9.57655 7.14976 2.34393 -0.001158 -0.006328 0.000170
13.73355 4.74448 2.32894 -0.004884 -0.012161 -0.008094
10.96224 9.54431 2.34455 0.003193 0.005913 -0.011338
4.03263 2.34217 2.33232 0.000524 0.004893 -0.011308
8.19416 9.54498 2.33859 -0.005173 0.002285 -0.004351
12.34356 2.33628 2.33144 0.008819 0.009001 0.000094
8.18797 4.74864 2.35727 -0.008512 -0.009059 -0.004160
6.80063 7.14169 2.37458 -0.000448 -0.007386 -0.017367
5.41911 4.74487 2.35140 -0.006331 -0.015983 -0.007287
15.12394 7.14178 2.36260 -0.006510 -0.005400 -0.012201
9.57864 2.33941 2.34315 -0.009243 0.001735 0.001898
13.73290 9.54281 2.34736 -0.001406 -0.006612 -0.001231
6.80676 2.34222 2.34376 -0.012892 0.002037 -0.002712
16.50760 9.53160 2.36113 -0.006508 -0.001688 -0.005755
5.42105 3.12776 4.59428 -0.003008 -0.002109 0.023783
4.02573 5.52849 4.60023 0.014478 0.008830 0.055455
2.62666 3.12904 4.57462 0.012018 -0.001976 0.025257
12.33688 5.52989 4.58718 0.005369 -0.006369 0.013809
6.81046 0.73995 4.60264 -0.008819 -0.012946 0.019028
10.96041 7.93506 4.59968 -0.009622 -0.009758 0.019677
4.02855 0.73727 4.59643 -0.006342 -0.013161 0.008732
13.73037 7.94155 4.60376 -0.000641 -0.013177 0.019346
9.57190 5.53296 4.60856 -0.010493 -0.008093 0.011151
8.20018 3.13712 4.60527 -0.027765 -0.004549 0.018199
6.79444 5.53240 4.63346 -0.014513 0.014451 0.069185
10.95320 3.13240 4.60953 0.006333 -0.010254 0.004818
8.19029 7.93941 4.61027 -0.006268 -0.021430 0.033156
1.25319 0.72868 4.60120 -0.010345 0.002849 0.007941
5.41635 7.91502 4.65725 -0.001969 -0.022815 0.031983
9.58012 0.73399 4.60473 -0.007385 -0.013615 0.016596
6.81077 3.88951 6.90441 -0.017666 0.026650 -0.018565
5.41368 1.51185 6.90312 -0.006797 -0.000527 -0.038369
4.00341 3.88361 6.85050 0.021508 0.026943 0.009325
8.19098 1.52258 6.91815 -0.022449 -0.015890 -0.015515
5.40699 6.29926 6.95119 -0.017199 0.016129 0.031501
15.10345 8.74045 6.91258 0.002931 -0.018452 -0.034702
13.69545 6.32677 6.86770 0.021314 -0.019919 -0.004632
12.33802 8.73094 6.90370 -0.005659 -0.014481 -0.022746
2.63405 1.51551 6.89907 0.005106 0.006148 -0.028785
12.33136 3.92276 6.90319 0.007418 -0.012419 -0.041092
10.95645 1.52766 6.91455 -0.007252 -0.018331 -0.018817
9.57271 3.92388 6.94187 -0.012263 -0.012602 -0.042708
9.56993 8.72422 6.90542 -0.008956 -0.012885 -0.022607
8.20101 6.32256 6.91814 -0.019220 -0.026491 0.013434
6.80841 8.73415 6.92064 -0.009024 -0.022317 -0.029338
10.94940 6.32684 6.90862 0.006234 -0.016447 -0.030167
8.76211 3.17684 9.23483 0.050743 -0.120640 -0.103726
8.32588 5.66949 9.05946 0.004409 0.090240 0.143451
5.60509 5.17560 9.47770 -0.048663 0.137243 -0.053299
5.38627 6.73216 9.60071 0.141416 0.459094 0.193579
8.33932 5.72835 10.08127 0.050252 0.045359 -0.237084
5.07552 5.96196 9.10541 -0.018559 -0.312554 0.017636
8.84046 3.25669 10.23129 -0.228261 0.109995 -0.181687
6.46367 4.10317 10.31879 -0.028159 -0.136860 -0.363624
7.83392 4.38490 10.80758 0.239503 -0.013337 0.557515
-----------------------------------------------------------------------------------
total drift: 0.000121 -0.000426 -0.001390
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.7656364828 eV
energy without entropy= -455.7652069296 energy(sigma->0) = -455.76549330
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.202 7.791
5 0.374 0.213 7.205 7.791
6 0.375 0.213 7.205 7.792
7 0.375 0.213 7.204 7.792
8 0.373 0.213 7.205 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 7.201 7.791
16 0.374 0.213 7.204 7.791
17 0.365 0.273 7.197 7.835
18 0.365 0.272 7.196 7.833
19 0.365 0.272 7.198 7.835
20 0.364 0.273 7.200 7.837
21 0.366 0.273 7.197 7.835
22 0.365 0.273 7.197 7.835
23 0.365 0.272 7.198 7.836
24 0.365 0.272 7.196 7.833
25 0.364 0.271 7.200 7.836
26 0.365 0.272 7.197 7.834
27 0.365 0.273 7.197 7.836
28 0.365 0.273 7.197 7.835
29 0.365 0.272 7.195 7.832
30 0.366 0.274 7.196 7.836
31 0.366 0.273 7.197 7.835
32 0.365 0.272 7.201 7.837
33 0.366 0.273 7.198 7.837
34 0.366 0.274 7.198 7.837
35 0.366 0.273 7.198 7.837
36 0.366 0.273 7.197 7.836
37 0.365 0.272 7.198 7.835
38 0.365 0.271 7.198 7.834
39 0.365 0.271 7.198 7.834
40 0.366 0.273 7.197 7.836
41 0.365 0.271 7.200 7.836
42 0.365 0.272 7.198 7.835
43 0.365 0.273 7.197 7.835
44 0.365 0.272 7.200 7.837
45 0.365 0.271 7.202 7.837
46 0.365 0.272 7.198 7.835
47 0.366 0.273 7.192 7.831
48 0.365 0.272 7.198 7.836
49 0.373 0.215 7.215 7.802
50 0.376 0.215 7.202 7.793
51 0.376 0.214 7.213 7.803
52 0.377 0.218 7.202 7.797
53 0.355 0.242 7.164 7.761
54 0.374 0.212 7.210 7.796
55 0.374 0.212 7.211 7.797
56 0.376 0.216 7.201 7.793
57 0.376 0.216 7.200 7.793
58 0.375 0.214 7.203 7.792
59 0.376 0.215 7.201 7.792
60 0.378 0.219 7.209 7.805
61 0.376 0.216 7.200 7.792
62 0.381 0.221 7.217 7.819
63 0.374 0.212 7.209 7.795
64 0.376 0.216 7.201 7.793
65 1.126 0.624 0.329 2.080
66 1.109 0.626 0.313 2.048
67 1.111 0.706 0.329 2.145
68 1.184 0.635 0.359 2.178
69 0.151 0.633 0.000 0.784
70 0.147 0.641 0.000 0.788
71 0.151 0.633 0.000 0.784
72 0.152 0.630 0.000 0.782
73 0.517 0.674 0.101 1.292
--------------------------------------------------
tot 29.32 21.41 462.26 512.99
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): 5211.802
User time (sec): 4251.250
System time (sec): 960.552
Elapsed time (sec): 5221.592
Maximum memory used (kb): 220016.
Average memory used (kb): N/A
Minor page faults: 150360
Major page faults: 0
Voluntary context switches: 3232