iterations/neb0_image05_iter46_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
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 2024.09.21 13:51:14
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.658 0.661 0.002- 7 2.77 3 2.77 5 2.77 10 2.77 2 2.77 11 2.77 17 2.80 19 2.80
18 2.80
2 0.408 0.911 0.002- 15 2.77 11 2.77 8 2.77 3 2.77 4 2.77 1 2.77 23 2.80 21 2.80
19 2.80
3 0.408 0.661 0.002- 1 2.77 12 2.77 4 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 9 2.77 3 2.77 2 2.77 8 2.77 6 2.77 23 2.78 32 2.80
26 2.81
5 0.908 0.411 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.80 24 2.80
18 2.80
6 0.908 0.161 0.002- 5 2.77 8 2.77 7 2.77 13 2.77 9 2.77 4 2.77 24 2.79 29 2.80
32 2.82
7 0.658 0.411 0.002- 5 2.77 1 2.77 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 16 2.77 5 2.77 2 2.77 4 2.77 15 2.77 24 2.80 22 2.80
23 2.81
9 0.908 0.911 0.002- 4 2.77 12 2.77 6 2.77 13 2.77 10 2.77 11 2.77 30 2.79 32 2.80
28 2.81
10 0.908 0.661 0.002- 11 2.77 9 2.77 1 2.77 12 2.77 16 2.77 5 2.77 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 30 2.80 17 2.80
21 2.80
12 0.158 0.661 0.002- 4 2.77 3 2.77 9 2.77 14 2.77 16 2.77 10 2.77 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 0.408 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- 2 2.77 11 2.77 16 2.77 8 2.77 13 2.77 14 2.77 22 2.79 31 2.80
21 2.80
16 0.158 0.411 0.002- 8 2.77 15 2.77 14 2.77 12 2.77 5 2.77 10 2.77 20 2.79 22 2.80
27 2.81
17 0.742 0.744 0.081- 38 2.77 36 2.77 40 2.77 30 2.77 21 2.77 20 2.77 19 2.77 18 2.77
28 2.78 10 2.79 11 2.80 1 2.80
18 0.741 0.494 0.081- 36 2.75 29 2.77 41 2.77 25 2.77 17 2.77 20 2.77 24 2.77 19 2.78
44 2.78 7 2.79 5 2.80 1 2.80
19 0.491 0.745 0.081- 38 2.76 23 2.77 21 2.77 45 2.77 17 2.77 25 2.77 26 2.78 18 2.78
41 2.78 3 2.79 1 2.80 2 2.80
20 0.992 0.494 0.080- 35 2.77 36 2.77 34 2.77 28 2.77 27 2.77 17 2.77 22 2.77 18 2.77
24 2.78 16 2.79 10 2.79 5 2.80
21 0.492 0.994 0.081- 39 2.76 19 2.77 37 2.77 23 2.77 38 2.77 17 2.77 30 2.77 22 2.77
31 2.77 11 2.80 15 2.80 2 2.80
22 0.242 0.244 0.080- 35 2.76 33 2.77 23 2.77 21 2.77 31 2.77 39 2.77 20 2.77 27 2.77
24 2.78 15 2.79 16 2.80 8 2.80
23 0.242 0.994 0.081- 39 2.76 19 2.77 21 2.77 24 2.77 22 2.77 46 2.77 32 2.77 26 2.78
45 2.78 4 2.78 2 2.80 8 2.81
24 0.992 0.243 0.080- 35 2.75 29 2.77 23 2.77 18 2.77 32 2.78 22 2.78 46 2.78 20 2.78
44 2.78 6 2.79 8 2.80 5 2.80
25 0.491 0.495 0.081- 41 2.76 42 2.77 26 2.77 27 2.77 18 2.77 19 2.77 31 2.77 29 2.78
43 2.78 14 2.80 3 2.80 7 2.81
26 0.241 0.744 0.082- 45 2.75 32 2.76 28 2.76 27 2.77 25 2.77 43 2.77 19 2.78 23 2.78
47 2.78 12 2.81 3 2.81 4 2.81
27 0.242 0.494 0.081- 34 2.76 26 2.77 33 2.77 28 2.77 25 2.77 20 2.77 22 2.77 31 2.77
43 2.78 14 2.80 12 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- 42 2.77 24 2.77 44 2.77 48 2.77 18 2.77 30 2.77 31 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 48 2.77 40 2.77 17 2.77 21 2.77 31 2.77 29 2.77 32 2.77
28 2.77 9 2.79 11 2.80 13 2.81
31 0.492 0.244 0.081- 33 2.76 37 2.77 42 2.77 30 2.77 22 2.77 21 2.77 29 2.77 27 2.77
25 2.77 14 2.79 15 2.80 13 2.80
32 0.992 0.993 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 24 2.78 29 2.78
9 2.80 4 2.80 47 2.81 6 2.82
33 0.326 0.326 0.158- 31 2.76 37 2.76 27 2.77 22 2.77 43 2.77 39 2.77 51 2.77 34 2.78
42 2.78 35 2.79 49 2.80 50 2.81
34 0.075 0.576 0.158- 27 2.76 28 2.76 47 2.76 20 2.77 43 2.77 36 2.78 33 2.78 35 2.78
40 2.78 51 2.79 55 2.79 53 2.82
35 0.074 0.326 0.158- 24 2.75 22 2.76 44 2.76 51 2.76 20 2.77 46 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 20 2.77 35 2.77 44 2.77 17 2.77 38 2.77 55 2.77
34 2.78 40 2.78 64 2.82 58 2.82
37 0.576 0.077 0.158- 30 2.76 33 2.76 40 2.77 31 2.77 21 2.77 48 2.77 42 2.77 39 2.78
38 2.78 50 2.80 52 2.81 56 2.81
38 0.575 0.826 0.158- 19 2.76 17 2.77 21 2.77 45 2.77 40 2.77 36 2.77 41 2.77 39 2.78
37 2.78 56 2.80 61 2.80 64 2.81
39 0.325 0.077 0.158- 21 2.76 23 2.76 45 2.77 33 2.77 22 2.77 35 2.77 46 2.77 38 2.78
37 2.78 50 2.80 57 2.80 61 2.81
40 0.825 0.827 0.158- 28 2.76 30 2.77 37 2.77 17 2.77 48 2.77 38 2.77 47 2.77 34 2.78
55 2.78 36 2.78 54 2.80 56 2.80
41 0.575 0.576 0.159- 25 2.76 42 2.76 36 2.77 44 2.77 18 2.77 38 2.77 45 2.77 43 2.78
19 2.78 64 2.80 62 2.80 60 2.83
42 0.576 0.327 0.159- 44 2.76 41 2.76 25 2.77 29 2.77 31 2.77 48 2.77 37 2.77 33 2.78
43 2.78 49 2.79 52 2.82 60 2.82
43 0.325 0.577 0.159- 47 2.75 33 2.77 34 2.77 26 2.77 41 2.78 42 2.78 27 2.78 45 2.78
25 2.78 62 2.80 49 2.80 53 2.80
44 0.825 0.326 0.159- 42 2.76 35 2.76 48 2.76 29 2.77 36 2.77 41 2.77 46 2.77 18 2.78
24 2.78 58 2.79 59 2.81 60 2.82
45 0.325 0.827 0.159- 26 2.75 39 2.77 46 2.77 19 2.77 38 2.77 47 2.77 41 2.77 43 2.78
23 2.78 61 2.79 63 2.80 62 2.82
46 0.075 0.076 0.158- 32 2.75 48 2.76 35 2.77 45 2.77 23 2.77 44 2.77 39 2.77 24 2.78
47 2.78 57 2.80 59 2.81 63 2.81
47 0.076 0.824 0.160- 43 2.75 34 2.76 40 2.77 45 2.77 54 2.78 63 2.78 26 2.78 46 2.78
28 2.79 48 2.79 53 2.80 32 2.81
48 0.826 0.077 0.158- 32 2.76 46 2.76 44 2.76 30 2.77 37 2.77 29 2.77 40 2.77 42 2.77
47 2.79 59 2.80 54 2.80 52 2.81
49 0.412 0.406 0.238- 52 2.74 50 2.76 60 2.76 53 2.79 42 2.79 62 2.80 33 2.80 43 2.80
51 2.81
50 0.409 0.158 0.238- 56 2.75 49 2.76 51 2.76 61 2.76 52 2.77 57 2.78 37 2.80 39 2.80
33 2.81
51 0.159 0.405 0.236- 57 2.74 50 2.76 58 2.76 35 2.76 33 2.77 34 2.79 53 2.79 49 2.81
55 2.81
52 0.659 0.159 0.238- 49 2.74 54 2.75 59 2.77 60 2.77 56 2.77 50 2.77 37 2.81 48 2.81
42 2.82
53 0.159 0.656 0.239- 68 2.65 67 2.76 49 2.79 51 2.79 55 2.80 62 2.80 47 2.80 43 2.80
54 2.81 63 2.81 34 2.82
54 0.907 0.911 0.238- 52 2.75 59 2.77 56 2.77 47 2.78 63 2.79 55 2.79 40 2.80 48 2.80
53 2.81
55 0.906 0.659 0.237- 64 2.75 56 2.76 58 2.76 36 2.77 40 2.78 34 2.79 54 2.79 53 2.80
51 2.81
56 0.658 0.910 0.238- 50 2.75 55 2.76 54 2.77 61 2.77 52 2.77 64 2.78 38 2.80 40 2.80
37 2.81
57 0.159 0.158 0.238- 51 2.74 63 2.75 59 2.77 61 2.77 50 2.78 58 2.78 46 2.80 39 2.80
35 2.83
58 0.908 0.409 0.238- 51 2.76 60 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 54 2.77 60 2.77 57 2.77 52 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 62 2.76 50 2.76 64 2.77 56 2.77 57 2.77 45 2.79 38 2.80
39 2.81
62 0.410 0.659 0.238- 66 2.25 64 2.75 60 2.76 61 2.76 63 2.78 43 2.80 53 2.80 49 2.80
41 2.80 45 2.82
63 0.159 0.910 0.238- 57 2.75 61 2.76 59 2.77 47 2.78 62 2.78 54 2.79 45 2.80 46 2.81
53 2.81
64 0.658 0.659 0.238- 55 2.75 62 2.75 61 2.77 60 2.77 58 2.77 56 2.78 41 2.80 38 2.81
36 2.82
65 0.625 0.333 0.318- 71 0.99 60 2.54
66 0.457 0.589 0.312- 69 1.00 62 2.25
67 0.237 0.538 0.325- 70 1.01 68 1.58 53 2.76
68 0.137 0.701 0.329- 70 0.98 67 1.58 53 2.65
69 0.454 0.596 0.346- 66 1.00
70 0.149 0.618 0.313- 68 0.98 67 1.01
71 0.627 0.339 0.352- 65 0.99
72 0.369 0.427 0.355-
73 0.479 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)
0.658155780 0.661075090 0.001562790
0.408178070 0.911326940 0.001512630
0.408216860 0.661290110 0.002065930
0.158247740 0.911147530 0.002094200
0.908052650 0.411076910 0.001444040
0.908215050 0.161243860 0.001585220
0.658328750 0.411195420 0.001706300
0.158124020 0.161242180 0.001271010
0.908334960 0.911222940 0.002127670
0.908061800 0.661344290 0.001741440
0.658069450 0.911238240 0.001760890
0.158309520 0.661278840 0.002053340
0.658302600 0.161217930 0.001662380
0.408405930 0.411238690 0.002025970
0.408269630 0.161086450 0.001743770
0.158312450 0.411065400 0.001671230
0.741605310 0.744134210 0.080615380
0.741482030 0.493908020 0.080715160
0.491318100 0.744578160 0.080722160
0.991640160 0.494167940 0.080349570
0.491636210 0.994021970 0.080783360
0.241728040 0.243985530 0.080481490
0.241862430 0.994108980 0.080554720
0.991651400 0.243496250 0.080415940
0.491087650 0.494572790 0.081143920
0.241372260 0.743806320 0.081617210
0.241585830 0.494260010 0.081020660
0.992151900 0.743844300 0.081272140
0.741926060 0.243794000 0.080714200
0.741626150 0.993901460 0.080815540
0.491745320 0.244003720 0.080764290
0.992406130 0.992819970 0.081239670
0.325918030 0.326117520 0.158314830
0.075067190 0.576080130 0.158436710
0.074096610 0.326154430 0.157685320
0.824781020 0.576061370 0.158011580
0.575576310 0.077118750 0.158461160
0.575280040 0.826437340 0.158378040
0.324908260 0.076826800 0.158294190
0.824801460 0.827188670 0.158475490
0.575144870 0.576300050 0.158643890
0.575944270 0.326925830 0.158542230
0.324629010 0.576525810 0.159498990
0.824756160 0.326455270 0.158693250
0.325227160 0.826893650 0.158661110
0.074951420 0.076164110 0.158369090
0.076278340 0.824489370 0.160214710
0.825650380 0.076652020 0.158444610
0.411594270 0.405592280 0.237715920
0.409467780 0.157799850 0.237643510
0.158818170 0.404763800 0.236033590
0.659207460 0.158821400 0.238087780
0.159315500 0.656156560 0.239062880
0.906999150 0.910608740 0.237791610
0.905715340 0.659197720 0.236512510
0.658059860 0.909528570 0.237612790
0.158691010 0.158151180 0.237528870
0.908019190 0.408689140 0.237667180
0.908597540 0.159262260 0.237899360
0.659038680 0.408755170 0.238896610
0.408788720 0.908756560 0.237648130
0.410302810 0.658646640 0.238139170
0.159203170 0.909847010 0.238036540
0.658187800 0.658977460 0.237774560
0.624964500 0.332857400 0.318064020
0.457113890 0.588892470 0.312068320
0.236845610 0.537523320 0.325484790
0.136722870 0.700715660 0.329206690
0.454474820 0.596352110 0.346359830
0.148696850 0.617892970 0.312952210
0.627299770 0.339203420 0.352092730
0.369466800 0.427024900 0.354784170
0.479151890 0.457217300 0.372338170
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)
0.65815578 0.66107509 0.00156279
0.40817807 0.91132694 0.00151263
0.40821686 0.66129011 0.00206593
0.15824774 0.91114753 0.00209420
0.90805265 0.41107691 0.00144404
0.90821505 0.16124386 0.00158522
0.65832875 0.41119542 0.00170630
0.15812402 0.16124218 0.00127101
0.90833496 0.91122294 0.00212767
0.90806180 0.66134429 0.00174144
0.65806945 0.91123824 0.00176089
0.15830952 0.66127884 0.00205334
0.65830260 0.16121793 0.00166238
0.40840593 0.41123869 0.00202597
0.40826963 0.16108645 0.00174377
0.15831245 0.41106540 0.00167123
0.74160531 0.74413421 0.08061538
0.74148203 0.49390802 0.08071516
0.49131810 0.74457816 0.08072216
0.99164016 0.49416794 0.08034957
0.49163621 0.99402197 0.08078336
0.24172804 0.24398553 0.08048149
0.24186243 0.99410898 0.08055472
0.99165140 0.24349625 0.08041594
0.49108765 0.49457279 0.08114392
0.24137226 0.74380632 0.08161721
0.24158583 0.49426001 0.08102066
0.99215190 0.74384430 0.08127214
0.74192606 0.24379400 0.08071420
0.74162615 0.99390146 0.08081554
0.49174532 0.24400372 0.08076429
0.99240613 0.99281997 0.08123967
0.32591803 0.32611752 0.15831483
0.07506719 0.57608013 0.15843671
0.07409661 0.32615443 0.15768532
0.82478102 0.57606137 0.15801158
0.57557631 0.07711875 0.15846116
0.57528004 0.82643734 0.15837804
0.32490826 0.07682680 0.15829419
0.82480146 0.82718867 0.15847549
0.57514487 0.57630005 0.15864389
0.57594427 0.32692583 0.15854223
0.32462901 0.57652581 0.15949899
0.82475616 0.32645527 0.15869325
0.32522716 0.82689365 0.15866111
0.07495142 0.07616411 0.15836909
0.07627834 0.82448937 0.16021471
0.82565038 0.07665202 0.15844461
0.41159427 0.40559228 0.23771592
0.40946778 0.15779985 0.23764351
0.15881817 0.40476380 0.23603359
0.65920746 0.15882140 0.23808778
0.15931550 0.65615656 0.23906288
0.90699915 0.91060874 0.23779161
0.90571534 0.65919772 0.23651251
0.65805986 0.90952857 0.23761279
0.15869101 0.15815118 0.23752887
0.90801919 0.40868914 0.23766718
0.90859754 0.15926226 0.23789936
0.65903868 0.40875517 0.23889661
0.40878872 0.90875656 0.23764813
0.41030281 0.65864664 0.23813917
0.15920317 0.90984701 0.23803654
0.65818780 0.65897746 0.23777456
0.62496450 0.33285740 0.31806402
0.45711389 0.58889247 0.31206832
0.23684561 0.53752332 0.32548479
0.13672287 0.70071566 0.32920669
0.45447482 0.59635211 0.34635983
0.14869685 0.61789297 0.31295221
0.62729977 0.33920342 0.35209273
0.36946680 0.42702490 0.35478417
0.47915189 0.45721730 0.37233817
position of ions in cartesian coordinates (Angst):
10.96154204 6.34733624 0.04540282
9.57732285 8.75013838 0.04394555
8.19168659 6.34940076 0.06002025
6.80537614 8.74841577 0.06084156
12.34627117 3.94696973 0.04195285
10.96313500 1.54818872 0.04605447
9.57826463 3.94810761 0.04957213
2.64694268 1.54817259 0.03692591
15.12193494 8.74913982 0.06181395
13.73371698 6.34992098 0.05059303
12.34735148 8.74928672 0.05115810
5.42092684 6.34929256 0.05965448
8.19223733 1.54793975 0.04829615
6.80763559 3.94852307 0.05885932
5.41941835 1.54667734 0.05066073
4.03391397 3.94685922 0.04855326
12.34717246 7.14483137 2.34207134
10.95868964 4.74227561 2.34497019
9.57472462 7.14909397 2.34517355
13.73360825 4.74477124 2.33434891
10.96103042 9.54413768 2.34695156
4.03253546 2.34263584 2.33818151
8.19229624 9.54497311 2.34030902
12.34414723 2.33793800 2.33627712
8.18627772 4.74865842 2.35742670
6.79932184 7.14168312 2.37117691
5.41834252 4.74565525 2.35384570
15.12334994 7.14204779 2.36115180
9.57711833 2.34079686 2.34494230
13.73197543 9.54298060 2.34788647
6.80455247 2.34281049 2.34639753
16.50635240 9.53259663 2.36020847
5.42123579 3.13122909 4.59942787
4.02573291 5.53125408 4.60296878
2.62952191 3.13158348 4.58113908
12.33762995 5.53107395 4.59061772
6.80885988 0.74045845 4.60367911
10.95938427 7.93506783 4.60126427
4.02811027 0.73765528 4.59882823
13.72996785 7.94228175 4.60409543
9.57126244 5.53336565 4.60898786
8.19773213 3.13899011 4.60603439
6.79507005 5.53553329 4.63383057
10.95367574 3.13447201 4.61042188
8.18960294 7.93944911 4.60948814
1.25319061 0.73129244 4.60100425
5.41620467 7.91636433 4.65462397
9.57881838 0.73597713 4.60319829
6.81168381 3.89430886 6.90622115
5.41448302 1.51512093 6.90411746
4.00458824 3.88635418 6.85734540
8.18898438 1.52492938 6.91702458
5.40368494 6.30011080 6.94535359
15.10372016 8.74324255 6.90842013
13.69580262 6.32931061 6.87125918
12.33776769 8.73287126 6.90322497
2.63609404 1.51849424 6.90078689
12.33266372 3.92404347 6.90480513
10.95639073 1.52916231 6.91155052
9.57260815 3.92467746 6.94052304
9.56984430 8.72545878 6.90425169
8.20015937 6.32401939 6.91851758
6.80875953 8.73592878 6.91553593
10.95026894 6.32719577 6.90792478
8.77409579 3.19594229 9.24052736
8.33247039 5.65427222 9.06633780
5.60561612 5.16104948 9.45611863
5.40021383 6.72794660 9.56424881
8.34456342 5.72589622 10.06258892
5.07384480 5.93272156 9.09201694
8.83516553 3.25687383 10.22914350
6.46343146 4.10009493 10.30733633
7.84686892 4.38998834 10.81732239
--------------------------------------------------------------------------------------------------------
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 4545 (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) : 0.4232573E+04 (-0.2539421E+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 235,
dipolmoment 0.000000 0.000000 -0.000341 electrons x Angstroem
Tr[quadrupol] -14243.791682
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008465 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66084804
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -407110.66267145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.30741413
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00213320
eigenvalues EBANDS = 2476.81513223
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.57339775 eV
energy without entropy = 4232.57553094 energy(sigma->0) = 4232.57410881
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.4336653E+04 (-0.3933391E+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 235,
dipolmoment 0.000000 0.000000 -0.000341 electrons x Angstroem
Tr[quadrupol] -14243.791682
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008465 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66084804
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -407110.66267145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.30741413
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00096029
eigenvalues EBANDS = -1859.83903410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.07959568 eV
energy without entropy = -104.07863539 energy(sigma->0) = -104.07927558
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10264
total energy-change (2. order) :-0.3226624E+03 (-0.3020744E+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 235,
dipolmoment 0.000000 0.000000 -0.000341 electrons x Angstroem
Tr[quadrupol] -14243.791682
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008465 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66084804
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -407110.66267145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.30741413
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00918137
eigenvalues EBANDS = -2182.51154759
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.74196752 eV
energy without entropy = -426.75114888 energy(sigma->0) = -426.74502797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10896
total energy-change (2. order) :-0.8517737E+01 (-0.8407791E+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 235,
dipolmoment 0.000000 0.000000 -0.000341 electrons x Angstroem
Tr[quadrupol] -14243.791682
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008465 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66084804
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -407110.66267145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.30741413
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01242428
eigenvalues EBANDS = -2191.03252762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.25970463 eV
energy without entropy = -435.27212891 energy(sigma->0) = -435.26384606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.2999205E+00 (-0.2989109E+00)
number of electron 674.0000010 magnetization 69.7851265
augmentation part 188.6962794 magnetization 54.6178073
DIPCOR: dipole corrections for dipol
direction 3 min pos 235,
dipolmoment 0.000000 0.000000 -0.000341 electrons x Angstroem
Tr[quadrupol] -14243.791682
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008465 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99166E+01 rms(broyden)= 0.99162E+01
rms(prec ) = 0.99833E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66084804
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -407110.66267145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.30741413
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01266488
eigenvalues EBANDS = -2191.33268877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.55962518 eV
energy without entropy = -435.57229006 energy(sigma->0) = -435.56384681
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9724
total energy-change (2. order) : 0.5663364E+02 (-0.1142703E+02)
number of electron 674.0000010 magnetization 66.4063353
augmentation part 198.5212074 magnetization 48.1345847
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.037925 electrons x Angstroem
Tr[quadrupol] -14234.900014
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction 0.188925 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67244E+01 rms(broyden)= 0.67242E+01
rms(prec ) = 0.69062E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0646
1.0646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.84126650
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406385.77460541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.72049381
PAW double counting = 52061.72656833 -50352.92677757
entropy T*S EENTRO = 0.00444181
eigenvalues EBANDS = -2777.12025564
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.92598388 eV
energy without entropy = -378.93042569 energy(sigma->0) = -378.92746449
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9880
total energy-change (2. order) :-0.1145670E+03 (-0.1556149E+02)
number of electron 674.0000010 magnetization 63.2807130
augmentation part 194.6220894 magnetization 52.7937101
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.515739 electrons x Angstroem
Tr[quadrupol] -14259.019235
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007781 eV
added-field ion interaction -11.801799 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89096E+01 rms(broyden)= 0.89094E+01
rms(prec ) = 0.99116E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8872
1.4180 0.3565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.84280239
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -407207.53126873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.94342179
PAW double counting = 57243.91650479 -55581.53804211
entropy T*S EENTRO = -0.00583042
eigenvalues EBANDS = -1997.72345298
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -493.49298100 eV
energy without entropy = -493.48715058 energy(sigma->0) = -493.49103753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9779
total energy-change (2. order) : 0.1106326E+03 (-0.5707477E+01)
number of electron 674.0000010 magnetization 61.1806786
augmentation part 201.5896609 magnetization 46.4245007
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.194494 electrons x Angstroem
Tr[quadrupol] -14246.421972
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001107 eV
added-field ion interaction 3.870365 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31028E+01 rms(broyden)= 0.31025E+01
rms(prec ) = 0.36231E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9545
1.9165 0.6269 0.3201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.52164166
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406606.34111988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.27032845
PAW double counting = 60421.30543803 -58793.60930833
entropy T*S EENTRO = 0.00886193
eigenvalues EBANDS = -2474.61915427
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86042812 eV
energy without entropy = -382.86929005 energy(sigma->0) = -382.86338209
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10255
total energy-change (2. order) :-0.1297559E+03 (-0.4697256E+01)
number of electron 674.0000010 magnetization 59.4621918
augmentation part 196.9136374 magnetization 46.9882897
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -3.285610 electrons x Angstroem
Tr[quadrupol] -14241.640005
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.315817 eV
added-field ion interaction -35.973442 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87798E+01 rms(broyden)= 0.87795E+01
rms(prec ) = 0.12128E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8328
2.1507 0.7283 0.3162 0.1359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.36312484
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406559.29628707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.12564604
PAW double counting = 61300.36919568 -59676.50979204
entropy T*S EENTRO = -0.00781450
eigenvalues EBANDS = -2606.26330556
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -512.61634833 eV
energy without entropy = -512.60853383 energy(sigma->0) = -512.61374349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10358
total energy-change (2. order) : 0.1279940E+03 (-0.2912500E+01)
number of electron 674.0000010 magnetization 58.1712956
augmentation part 201.3793994 magnetization 40.6147944
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.574563 electrons x Angstroem
Tr[quadrupol] -14248.815668
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009658 eV
added-field ion interaction 14.862165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33778E+01 rms(broyden)= 0.33774E+01
rms(prec ) = 0.38331E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7495
2.2133 0.7626 0.3803 0.2854 0.1059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.50489061
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406672.18679032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.40149510
PAW double counting = 62027.33578013 -60410.08346561
entropy T*S EENTRO = 0.00394062
eigenvalues EBANDS = -2414.20111888
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.62238406 eV
energy without entropy = -384.62632468 energy(sigma->0) = -384.62369760
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9761
total energy-change (2. order) : 0.8826859E+01 (-0.6057863E+00)
number of electron 674.0000011 magnetization 57.3810478
augmentation part 201.2401888 magnetization 40.6006109
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.152906 electrons x Angstroem
Tr[quadrupol] -14247.619018
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000684 eV
added-field ion interaction -3.955218 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17347E+01 rms(broyden)= 0.17346E+01
rms(prec ) = 0.19493E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7026
2.0108 0.7316 0.7316 0.3185 0.3185 0.1048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.69648143
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406683.41094991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.41294863
PAW double counting = 62257.52840160 -60641.36916484
entropy T*S EENTRO = 0.00308658
eigenvalues EBANDS = -2372.25921329
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.79552551 eV
energy without entropy = -375.79861209 energy(sigma->0) = -375.79655437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10267
total energy-change (2. order) :-0.4206486E+01 (-0.5021528E+00)
number of electron 674.0000010 magnetization 56.0074775
augmentation part 200.9411777 magnetization 39.6097844
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.248387 electrons x Angstroem
Tr[quadrupol] -14246.447237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001805 eV
added-field ion interaction -4.942819 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13644E+01 rms(broyden)= 0.13643E+01
rms(prec ) = 0.14592E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6926
2.0131 0.7733 0.7733 0.5547 0.3144 0.3144 0.1052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.70775936
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406668.59727336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.50790438
PAW double counting = 61795.33810975 -60172.63587453
entropy T*S EENTRO = -0.00643202
eigenvalues EBANDS = -2393.91908979
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.00201194 eV
energy without entropy = -379.99557992 energy(sigma->0) = -379.99986793
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10159
total energy-change (2. order) :-0.2804773E+01 (-0.1690031E+00)
number of electron 674.0000010 magnetization 53.9851124
augmentation part 200.7520378 magnetization 38.3076505
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.143502 electrons x Angstroem
Tr[quadrupol] -14247.210804
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000602 eV
added-field ion interaction -2.855637 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13439E+01 rms(broyden)= 0.13439E+01
rms(prec ) = 0.14250E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6909
2.1131 1.0506 0.6576 0.6576 0.3436 0.3436 0.1052 0.2556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.79614404
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406696.09445982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.33871592
PAW double counting = 61836.79125335 -60213.80264484
entropy T*S EENTRO = -0.00550375
eigenvalues EBANDS = -2369.43317385
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80678466 eV
energy without entropy = -382.80128091 energy(sigma->0) = -382.80495008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10029
total energy-change (2. order) :-0.4629230E+00 (-0.5340709E-01)
number of electron 674.0000010 magnetization 51.9095647
augmentation part 200.5658766 magnetization 35.9738932
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.123802 electrons x Angstroem
Tr[quadrupol] -14248.696711
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000448 eV
added-field ion interaction -0.986102 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95163E+00 rms(broyden)= 0.95161E+00
rms(prec ) = 0.98394E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6916
2.1661 1.1077 0.6902 0.6902 0.5830 0.3156 0.3156 0.1052 0.2508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.66583328
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406741.51408131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.41658964
PAW double counting = 62032.69476696 -60411.51810695
entropy T*S EENTRO = -0.01032929
eigenvalues EBANDS = -2323.60726433
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26970771 eV
energy without entropy = -383.25937842 energy(sigma->0) = -383.26626461
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10352
total energy-change (2. order) :-0.2837814E+01 (-0.5292466E-01)
number of electron 674.0000010 magnetization 48.2190608
augmentation part 200.4910714 magnetization 32.5310598
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.170502 electrons x Angstroem
Tr[quadrupol] -14249.204738
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000850 eV
added-field ion interaction -8.480064 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88718E+00 rms(broyden)= 0.88717E+00
rms(prec ) = 0.92231E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6965
2.1694 1.1040 1.1040 0.6465 0.6465 0.1052 0.3207 0.3207 0.3293 0.2183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.17146891
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406771.35164531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.33190514
PAW double counting = 62072.48811373 -60452.09547759
entropy T*S EENTRO = -0.00409107
eigenvalues EBANDS = -2286.25067995
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.10752185 eV
energy without entropy = -386.10343078 energy(sigma->0) = -386.10615816
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11434
total energy-change (2. order) :-0.4807530E+01 (-0.1218272E+00)
number of electron 674.0000010 magnetization 43.7809409
augmentation part 200.3780189 magnetization 28.9728907
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.170790 electrons x Angstroem
Tr[quadrupol] -14250.548998
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000853 eV
added-field ion interaction -3.398668 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80474E+00 rms(broyden)= 0.80473E+00
rms(prec ) = 0.86078E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7532
2.0330 2.0330 1.1853 0.5857 0.5857 0.6282 0.1052 0.3253 0.3253 0.2662
0.2120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.25286223
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406807.54233117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.54081426
PAW double counting = 61965.49120848 -60344.74112959
entropy T*S EENTRO = -0.00472977
eigenvalues EBANDS = -2257.51463095
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.91505222 eV
energy without entropy = -390.91032245 energy(sigma->0) = -390.91347563
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11958
total energy-change (2. order) :-0.5435030E+01 (-0.1944312E+00)
number of electron 674.0000010 magnetization 37.1216564
augmentation part 200.2211323 magnetization 23.3707673
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.224944 electrons x Angstroem
Tr[quadrupol] -14251.159246
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001480 eV
added-field ion interaction -10.516653 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63920E+00 rms(broyden)= 0.63918E+00
rms(prec ) = 0.67878E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8652
2.9715 2.6693 1.1107 0.7876 0.6281 0.6281 0.3674 0.3248 0.3248 0.1052
0.2565 0.2081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.13424946
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406836.57537440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.31118078
PAW double counting = 61738.47686761 -60115.98254582
entropy T*S EENTRO = -0.01359993
eigenvalues EBANDS = -2225.30374449
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.35008250 eV
energy without entropy = -396.33648257 energy(sigma->0) = -396.34554919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12681
total energy-change (2. order) :-0.6612003E+01 (-0.3771420E+00)
number of electron 674.0000010 magnetization 35.0844763
augmentation part 200.0969111 magnetization 23.8117698
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.248837 electrons x Angstroem
Tr[quadrupol] -14251.983630
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001811 eV
added-field ion interaction -13.118562 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67880E+00 rms(broyden)= 0.67879E+00
rms(prec ) = 0.69664E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8746
3.7669 2.4636 1.0182 0.9204 0.6114 0.6114 0.1052 0.3942 0.3388 0.3388
0.3366 0.2570 0.2067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.53200927
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406859.87573308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.48275665
PAW double counting = 61465.29354038 -59840.52638549
entropy T*S EENTRO = -0.02066474
eigenvalues EBANDS = -2204.45049311
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.96208585 eV
energy without entropy = -402.94142110 energy(sigma->0) = -402.95519760
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10867
total energy-change (2. order) :-0.1359521E+01 (-0.4622051E-01)
number of electron 674.0000010 magnetization 32.5680270
augmentation part 200.0718978 magnetization 22.1511304
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.265849 electrons x Angstroem
Tr[quadrupol] -14252.071171
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002068 eV
added-field ion interaction -14.808601 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65648E+00 rms(broyden)= 0.65648E+00
rms(prec ) = 0.67949E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8774
4.2728 2.4144 0.9892 0.9892 0.6095 0.6095 0.4742 0.4742 0.1052 0.3109
0.3109 0.2805 0.2349 0.2078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.84171442
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406859.99888097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.69915404
PAW double counting = 61446.40430415 -59821.54903006
entropy T*S EENTRO = -0.01539463
eigenvalues EBANDS = -2203.30635837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.32160713 eV
energy without entropy = -404.30621250 energy(sigma->0) = -404.31647559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11377
total energy-change (2. order) :-0.2151481E+01 (-0.6024307E-01)
number of electron 674.0000010 magnetization 25.7329017
augmentation part 200.0437963 magnetization 16.1407951
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.272196 electrons x Angstroem
Tr[quadrupol] -14252.170315
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002168 eV
added-field ion interaction -13.537904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61666E+00 rms(broyden)= 0.61666E+00
rms(prec ) = 0.64780E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0174
6.2504 2.2810 1.0576 1.0576 0.9076 0.6683 0.6683 0.6082 0.3501 0.3221
0.3221 0.1052 0.2565 0.2075 0.1989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.11231117
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406855.79166726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.08267347
PAW double counting = 61436.42485402 -59811.57179466
entropy T*S EENTRO = -0.00556105
eigenvalues EBANDS = -2209.32678800
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.47308801 eV
energy without entropy = -406.46752696 energy(sigma->0) = -406.47123433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13501
total energy-change (2. order) :-0.3923769E+01 (-0.2519539E+00)
number of electron 674.0000010 magnetization 21.4207702
augmentation part 200.0185554 magnetization 14.2913894
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.283652 electrons x Angstroem
Tr[quadrupol] -14252.208721
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002354 eV
added-field ion interaction -14.107688 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57551E+00 rms(broyden)= 0.57550E+00
rms(prec ) = 0.59750E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1329
8.2616 2.1877 1.3600 1.3600 0.9409 0.6625 0.6625 0.6015 0.1052 0.3898
0.3225 0.3225 0.2878 0.2609 0.2071 0.1937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.54234120
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406837.02710214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.94937408
PAW double counting = 61421.87100965 -59797.19970484
entropy T*S EENTRO = -0.02540129
eigenvalues EBANDS = -2228.11025841
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.39685746 eV
energy without entropy = -410.37145617 energy(sigma->0) = -410.38839037
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11913
total energy-change (2. order) :-0.1991966E+01 (-0.7721166E-01)
number of electron 674.0000010 magnetization 19.4971323
augmentation part 199.9977052 magnetization 14.6391126
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.235452 electrons x Angstroem
Tr[quadrupol] -14252.218957
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001622 eV
added-field ion interaction -9.602915 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58784E+00 rms(broyden)= 0.58783E+00
rms(prec ) = 0.59458E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1250
8.9356 2.1941 1.4346 1.4346 0.8964 0.6689 0.6689 0.6132 0.3924 0.3229
0.3229 0.1052 0.2613 0.2613 0.2198 0.2073 0.1850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.04784672
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406815.50955045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.03518550
PAW double counting = 61426.35480253 -59802.00035213
entropy T*S EENTRO = -0.02961335
eigenvalues EBANDS = -2253.89002649
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.38882339 eV
energy without entropy = -412.35921004 energy(sigma->0) = -412.37895227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10573
total energy-change (2. order) :-0.1147879E+01 (-0.1293708E-01)
number of electron 674.0000010 magnetization 18.6250753
augmentation part 200.0063765 magnetization 14.6776225
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.228465 electrons x Angstroem
Tr[quadrupol] -14252.043856
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001527 eV
added-field ion interaction -8.636306 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57995E+00 rms(broyden)= 0.57994E+00
rms(prec ) = 0.58383E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0669
8.9800 2.1976 1.4367 1.4367 0.8950 0.6695 0.6695 0.6142 0.3906 0.3225
0.3225 0.1052 0.2597 0.2597 0.2061 0.2038 0.1670 0.0679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.01454975
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406802.83452845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.85347314
PAW double counting = 61404.88634492 -59780.52786734
entropy T*S EENTRO = -0.02194133
eigenvalues EBANDS = -2267.50961723
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.53670225 eV
energy without entropy = -413.51476092 energy(sigma->0) = -413.52938847
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10371
total energy-change (2. order) :-0.4323843E+00 (-0.3684880E-02)
number of electron 674.0000010 magnetization 16.9726783
augmentation part 200.0131367 magnetization 13.4032429
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.229299 electrons x Angstroem
Tr[quadrupol] -14251.925945
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001538 eV
added-field ion interaction -8.667821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57425E+00 rms(broyden)= 0.57425E+00
rms(prec ) = 0.57835E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0704
9.3102 2.2090 1.4399 1.4399 0.9148 0.6708 0.6708 0.6148 0.3988 0.3988
0.3921 0.3226 0.3226 0.1052 0.2787 0.2637 0.2071 0.1980 0.1807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.98302397
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406797.36549455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.42010980
PAW double counting = 61387.35660902 -59762.91992493
entropy T*S EENTRO = -0.01838159
eigenvalues EBANDS = -2273.02791252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.96908651 eV
energy without entropy = -413.95070492 energy(sigma->0) = -413.96295931
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11035
total energy-change (2. order) :-0.3080040E+00 (-0.5140936E-02)
number of electron 674.0000010 magnetization 13.5434630
augmentation part 200.0117114 magnetization 10.6542020
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.227286 electrons x Angstroem
Tr[quadrupol] -14251.771315
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001511 eV
added-field ion interaction -8.591744 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57497E+00 rms(broyden)= 0.57497E+00
rms(prec ) = 0.58000E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1395
10.4371 2.2129 1.4265 1.4265 0.8953 0.8953 0.9636 0.6655 0.6655 0.6190
0.4183 0.1052 0.3243 0.3243 0.2954 0.2954 0.2531 0.2071 0.1909 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.05912813
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406789.34362507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.09746923
PAW double counting = 61367.52629152 -59743.04196353
entropy T*S EENTRO = -0.00928229
eigenvalues EBANDS = -2281.16799281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.27709052 eV
energy without entropy = -414.26780824 energy(sigma->0) = -414.27399643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12212
total energy-change (2. order) :-0.4950877E+00 (-0.1370669E-01)
number of electron 674.0000010 magnetization 8.9408071
augmentation part 200.0161956 magnetization 7.0372583
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.207733 electrons x Angstroem
Tr[quadrupol] -14251.474148
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001262 eV
added-field ion interaction -7.852589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50773E+00 rms(broyden)= 0.50773E+00
rms(prec ) = 0.51201E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2686
12.8734 2.1630 1.7320 1.7320 1.1379 1.1379 0.8342 0.6684 0.6684 0.6033
0.5556 0.1052 0.3773 0.3227 0.3227 0.3302 0.2545 0.2545 0.2071 0.1914
0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.79853163
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406773.57161600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.54742239
PAW double counting = 61345.76764186 -59721.34505533
entropy T*S EENTRO = 0.01077494
eigenvalues EBANDS = -2297.58276197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.77217819 eV
energy without entropy = -414.78295313 energy(sigma->0) = -414.77576984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12291
total energy-change (2. order) :-0.4546861E+00 (-0.1226764E-01)
number of electron 674.0000010 magnetization 7.1125822
augmentation part 200.0386076 magnetization 5.7478769
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.165161 electrons x Angstroem
Tr[quadrupol] -14250.799301
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000798 eV
added-field ion interaction -4.764983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36730E+00 rms(broyden)= 0.36730E+00
rms(prec ) = 0.37799E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3357
14.7935 2.0778 1.7862 1.7862 1.2898 1.2898 0.7185 0.7185 0.7207 0.6183
0.6183 0.4920 0.1052 0.3228 0.3228 0.3610 0.2959 0.2590 0.2441 0.2071
0.1914 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.88660224
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406743.87404626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.88713373
PAW double counting = 61356.88867360 -59732.88528096
entropy T*S EENTRO = 0.00946238
eigenvalues EBANDS = -2329.74229332
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.22686430 eV
energy without entropy = -415.23632669 energy(sigma->0) = -415.23001843
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11285
total energy-change (2. order) :-0.3503008E+00 (-0.4877849E-02)
number of electron 674.0000010 magnetization 6.4910350
augmentation part 200.0644179 magnetization 5.4499782
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.153839 electrons x Angstroem
Tr[quadrupol] -14250.164414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000692 eV
added-field ion interaction -3.979330 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35898E+00 rms(broyden)= 0.35898E+00
rms(prec ) = 0.38009E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3839
16.3804 1.9804 1.8187 1.8187 1.4719 1.4719 0.8290 0.8290 0.7216 0.6394
0.6394 0.5282 0.3689 0.3229 0.3229 0.1052 0.3039 0.2645 0.2527 0.2072
0.1905 0.1960 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.67236093
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406719.28124437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.34565155
PAW double counting = 61404.29681668 -59780.86621623
entropy T*S EENTRO = 0.00804203
eigenvalues EBANDS = -2354.35545997
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.57716509 eV
energy without entropy = -415.58520712 energy(sigma->0) = -415.57984577
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10823
total energy-change (2. order) :-0.4678320E+00 (-0.4124371E-02)
number of electron 674.0000010 magnetization 5.8731615
augmentation part 200.1050929 magnetization 4.8265032
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.146839 electrons x Angstroem
Tr[quadrupol] -14249.523953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000631 eV
added-field ion interaction -2.483930 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24819E+00 rms(broyden)= 0.24819E+00
rms(prec ) = 0.26551E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4983
19.1699 2.0402 2.0402 1.7927 1.6842 1.6842 0.9142 0.9142 0.6481 0.6481
0.6774 0.6095 0.4569 0.1052 0.3694 0.3230 0.3230 0.3141 0.2572 0.2500
0.2070 0.1914 0.1671 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.16782273
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406692.43220489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.65290591
PAW double counting = 61468.01647444 -59845.27461054
entropy T*S EENTRO = 0.00741474
eigenvalues EBANDS = -2381.78568376
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04499710 eV
energy without entropy = -416.05241183 energy(sigma->0) = -416.04746868
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10644
total energy-change (2. order) :-0.5244829E+00 (-0.3846757E-02)
number of electron 674.0000010 magnetization 4.8143529
augmentation part 200.1665200 magnetization 3.8146465
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.122344 electrons x Angstroem
Tr[quadrupol] -14248.662978
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000438 eV
added-field ion interaction -0.974494 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17965E+00 rms(broyden)= 0.17965E+00
rms(prec ) = 0.19039E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5482
20.9069 2.1741 2.1741 1.9057 1.9057 1.5277 0.9421 0.9421 0.6614 0.6614
0.6506 0.6506 0.5621 0.1052 0.4024 0.3230 0.3230 0.3347 0.3065 0.2585
0.2485 0.2071 0.1914 0.1672 0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.67745151
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406659.30893664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.85845499
PAW double counting = 61530.55095634 -59908.61135152
entropy T*S EENTRO = 0.00750998
eigenvalues EBANDS = -2415.34644899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56948003 eV
energy without entropy = -416.57699001 energy(sigma->0) = -416.57198336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10410
total energy-change (2. order) :-0.3086130E+00 (-0.1915292E-02)
number of electron 674.0000010 magnetization 3.8342369
augmentation part 200.2018000 magnetization 3.0349975
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.067467 electrons x Angstroem
Tr[quadrupol] -14247.897727
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000133 eV
added-field ion interaction -3.154241 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13820E+00 rms(broyden)= 0.13819E+00
rms(prec ) = 0.14645E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5475
21.7555 2.1744 2.1744 2.0222 2.0222 1.4655 0.9443 0.9443 0.6762 0.6762
0.7027 0.7027 0.5731 0.4565 0.1052 0.3230 0.3230 0.3581 0.3132 0.2783
0.2576 0.2494 0.2071 0.1914 0.1671 0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.49800889
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406636.69311804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.37288195
PAW double counting = 61551.33222131 -59929.78174028
entropy T*S EENTRO = 0.00573324
eigenvalues EBANDS = -2435.21496439
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87809303 eV
energy without entropy = -416.88382627 energy(sigma->0) = -416.88000411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10445
total energy-change (2. order) :-0.1619871E+00 (-0.1244105E-02)
number of electron 674.0000010 magnetization 3.0817653
augmentation part 200.2263107 magnetization 2.4889519
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.034524 electrons x Angstroem
Tr[quadrupol] -14247.465322
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction -2.129106 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10452E+00 rms(broyden)= 0.10452E+00
rms(prec ) = 0.11150E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5337
22.2321 2.4660 2.4660 1.8329 1.8329 1.4559 0.9498 0.9498 0.7963 0.7963
0.6587 0.6587 0.5716 0.5160 0.1052 0.3844 0.3231 0.3231 0.3276 0.3061
0.2579 0.2501 0.2071 0.2118 0.1914 0.1672 0.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.52324219
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406620.42027769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.08541460
PAW double counting = 61565.26745130 -59944.00455016
entropy T*S EENTRO = 0.00316024
eigenvalues EBANDS = -2452.09740491
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04008014 eV
energy without entropy = -417.04324038 energy(sigma->0) = -417.04113355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10452
total energy-change (2. order) :-0.1001404E+00 (-0.7618612E-03)
number of electron 674.0000010 magnetization 2.3526834
augmentation part 200.2408531 magnetization 1.9205290
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.023932 electrons x Angstroem
Tr[quadrupol] -14247.092086
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction -1.618708 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87703E-01 rms(broyden)= 0.87701E-01
rms(prec ) = 0.91228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5118
22.4841 2.5731 2.5731 1.7568 1.7568 1.4918 1.0293 1.0293 0.7990 0.7990
0.6567 0.6567 0.5962 0.5460 0.4577 0.1052 0.3230 0.3230 0.3546 0.3086
0.2873 0.2582 0.2481 0.2071 0.1914 0.1671 0.1715 0.1808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.03365818
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406608.44321075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.90381603
PAW double counting = 61573.82596784 -59952.73750761
entropy T*S EENTRO = 0.00146179
eigenvalues EBANDS = -2464.32729027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14022050 eV
energy without entropy = -417.14168228 energy(sigma->0) = -417.14070776
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10697
total energy-change (2. order) :-0.8666071E-01 (-0.6119110E-03)
number of electron 674.0000010 magnetization 1.6668645
augmentation part 200.2447062 magnetization 1.3874154
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.025329 electrons x Angstroem
Tr[quadrupol] -14246.652148
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction -1.788790 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77242E-01 rms(broyden)= 0.77241E-01
rms(prec ) = 0.84266E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5109
22.8882 2.7197 2.7197 1.7699 1.4993 1.4993 1.2135 1.2135 0.7651 0.7651
0.7636 0.6582 0.6582 0.5943 0.5943 0.1052 0.4013 0.3230 0.3230 0.3470
0.3102 0.2730 0.2579 0.2488 0.2071 0.1914 0.1723 0.1676 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.86357394
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406595.77445981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.77050830
PAW double counting = 61571.82514972 -59950.74288295
entropy T*S EENTRO = -0.00042309
eigenvalues EBANDS = -2476.77123161
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22688121 eV
energy without entropy = -417.22645812 energy(sigma->0) = -417.22674018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11058
total energy-change (2. order) :-0.7792578E-01 (-0.7520293E-03)
number of electron 674.0000010 magnetization 0.6599666
augmentation part 200.2380158 magnetization 0.5214135
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.028482 electrons x Angstroem
Tr[quadrupol] -14246.274815
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction -1.926431 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56855E-01 rms(broyden)= 0.56853E-01
rms(prec ) = 0.58560E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5224
23.5643 2.8572 2.8572 1.9966 1.4211 1.4211 1.4069 1.0570 1.0570 0.8091
0.8091 0.6614 0.6614 0.6380 0.5149 0.5149 0.1052 0.3680 0.3229 0.3229
0.3262 0.3082 0.2618 0.2556 0.2480 0.2071 0.1914 0.1721 0.1675 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.72592805
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406584.77215144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69241830
PAW double counting = 61555.99047375 -59934.68811808
entropy T*S EENTRO = -0.00041785
eigenvalues EBANDS = -2487.85582401
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30480699 eV
energy without entropy = -417.30438914 energy(sigma->0) = -417.30466771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11382
total energy-change (2. order) :-0.7874136E-01 (-0.9757836E-03)
number of electron 674.0000010 magnetization -0.2888907
augmentation part 200.2361930 magnetization -0.2209377
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.022160 electrons x Angstroem
Tr[quadrupol] -14245.797544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction -1.432751 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54979E-01 rms(broyden)= 0.54977E-01
rms(prec ) = 0.59130E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5408
24.1473 2.9964 2.9964 2.1050 1.6943 1.5397 1.5397 1.0922 1.0922 0.8282
0.8282 0.6598 0.6598 0.6583 0.5611 0.5611 0.4157 0.1052 0.3230 0.3230
0.3559 0.3100 0.3100 0.2577 0.2493 0.2493 0.2071 0.1914 0.1721 0.1673
0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.21961761
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406569.19721414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57862190
PAW double counting = 61549.83911307 -59928.44895836
entropy T*S EENTRO = -0.00082661
eigenvalues EBANDS = -2503.97678610
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38354835 eV
energy without entropy = -417.38272174 energy(sigma->0) = -417.38327281
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11790
total energy-change (2. order) :-0.9328351E-01 (-0.1360762E-02)
number of electron 674.0000010 magnetization -0.4605822
augmentation part 200.2359361 magnetization -0.2138966
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.034847 electrons x Angstroem
Tr[quadrupol] -14245.287075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000036 eV
added-field ion interaction -2.045063 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59642E-01 rms(broyden)= 0.59641E-01
rms(prec ) = 0.61630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5434
24.3031 4.0494 2.4681 2.4681 1.5090 1.5090 1.5941 1.2279 1.2279 0.8446
0.8446 0.6591 0.6591 0.6310 0.5916 0.5916 0.4742 0.1052 0.3229 0.3229
0.3606 0.3606 0.3117 0.2915 0.2585 0.2480 0.2480 0.2071 0.1914 0.1720
0.1673 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.60728450
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406553.77529065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45193524
PAW double counting = 61550.06348781 -59928.62802190
entropy T*S EENTRO = -0.00013023
eigenvalues EBANDS = -2518.79898092
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47683186 eV
energy without entropy = -417.47670163 energy(sigma->0) = -417.47678845
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11163
total energy-change (2. order) :-0.6504791E-01 (-0.5195161E-03)
number of electron 674.0000010 magnetization -0.4200710
augmentation part 200.2347891 magnetization -0.1567741
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.045802 electrons x Angstroem
Tr[quadrupol] -14245.086815
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000061 eV
added-field ion interaction -2.551341 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59077E-01 rms(broyden)= 0.59076E-01
rms(prec ) = 0.61822E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5361
24.3176 4.6544 2.5697 2.5697 1.4686 1.4686 1.5603 1.3191 1.3191 0.8714
0.8714 0.6615 0.6615 0.6280 0.6280 0.5611 0.5611 0.1052 0.4017 0.3229
0.3229 0.3628 0.3084 0.3084 0.2583 0.2507 0.2488 0.2071 0.1914 0.2040
0.1720 0.1673 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.10098126
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406548.21412862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39100510
PAW double counting = 61548.47151313 -59926.97613604
entropy T*S EENTRO = 0.00029379
eigenvalues EBANDS = -2523.91829268
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.54187977 eV
energy without entropy = -417.54217356 energy(sigma->0) = -417.54197770
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11506
total energy-change (2. order) :-0.6181985E-01 (-0.5667129E-03)
number of electron 674.0000010 magnetization -0.2553887
augmentation part 200.2316257 magnetization -0.0240437
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.059774 electrons x Angstroem
Tr[quadrupol] -14244.951105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000105 eV
added-field ion interaction -3.151282 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42689E-01 rms(broyden)= 0.42689E-01
rms(prec ) = 0.44308E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5308
24.2836 5.2107 2.6655 2.6655 1.4765 1.4765 1.5133 1.3714 1.3714 0.9010
0.9010 0.6638 0.6638 0.6913 0.6913 0.5322 0.5322 0.5177 0.1052 0.3229
0.3229 0.3716 0.3588 0.3091 0.2963 0.2582 0.2500 0.2473 0.2071 0.1914
0.1673 0.1673 0.1720 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.50099670
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406544.87084241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34836398
PAW double counting = 61545.53726735 -59923.94993615
entropy T*S EENTRO = 0.00009856
eigenvalues EBANDS = -2526.77253194
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.60369962 eV
energy without entropy = -417.60379818 energy(sigma->0) = -417.60373248
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11576
total energy-change (2. order) :-0.5215211E-01 (-0.4680022E-03)
number of electron 674.0000010 magnetization -0.2281536
augmentation part 200.2271748 magnetization -0.0606512
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.074565 electrons x Angstroem
Tr[quadrupol] -14244.870156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000163 eV
added-field ion interaction -3.708577 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28596E-01 rms(broyden)= 0.28596E-01
rms(prec ) = 0.29502E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5386
24.4160 6.0334 2.6446 2.6446 1.4519 1.4519 1.5351 1.5351 1.4810 0.8941
0.8941 0.7798 0.7798 0.6626 0.6626 0.5918 0.5735 0.5735 0.1052 0.4066
0.3229 0.3229 0.3637 0.3120 0.3109 0.2762 0.2582 0.2477 0.2477 0.2071
0.1914 0.1721 0.1674 0.1674 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.94364320
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406543.26630241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32138739
PAW double counting = 61542.63257317 -59920.95490600
entropy T*S EENTRO = -0.00000321
eigenvalues EBANDS = -2527.93512815
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.65585173 eV
energy without entropy = -417.65584852 energy(sigma->0) = -417.65585066
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11511
total energy-change (2. order) :-0.5639300E-01 (-0.4037016E-03)
number of electron 674.0000010 magnetization -0.2704369
augmentation part 200.2260174 magnetization -0.1409222
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.089107 electrons x Angstroem
Tr[quadrupol] -14244.764931
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000232 eV
added-field ion interaction -4.165934 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20421E-01 rms(broyden)= 0.20421E-01
rms(prec ) = 0.21889E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5785
24.6514 7.4466 2.7337 2.7337 1.8296 1.8296 1.4729 1.4729 1.2309 0.9204
0.9204 0.8218 0.8218 0.6619 0.6619 0.6459 0.6459 0.5953 0.5247 0.1052
0.3229 0.3229 0.3866 0.3620 0.3091 0.3091 0.2653 0.2581 0.2494 0.2455
0.2071 0.1914 0.1720 0.1674 0.1674 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.48621718
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406540.46568804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26637464
PAW double counting = 61545.59592057 -59923.92804476
entropy T*S EENTRO = -0.00021241
eigenvalues EBANDS = -2530.26969620
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71224473 eV
energy without entropy = -417.71203232 energy(sigma->0) = -417.71217393
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11673
total energy-change (2. order) :-0.6469170E-01 (-0.3392661E-03)
number of electron 674.0000010 magnetization -0.2078656
augmentation part 200.2276204 magnetization -0.0941941
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.099224 electrons x Angstroem
Tr[quadrupol] -14244.671143
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000288 eV
added-field ion interaction -4.342901 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19512E-01 rms(broyden)= 0.19511E-01
rms(prec ) = 0.22346E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6069
24.7087 8.9142 2.9059 2.9059 1.8555 1.8555 1.5133 1.5133 1.1715 0.9698
0.9698 0.9355 0.7952 0.7952 0.6621 0.6621 0.6282 0.5564 0.5564 0.1052
0.4093 0.3229 0.3229 0.3652 0.3542 0.3074 0.3074 0.2634 0.2575 0.2493
0.2455 0.2071 0.1914 0.1720 0.1674 0.1674 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.30919438
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406537.45727038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19312361
PAW double counting = 61549.30503658 -59927.68574870
entropy T*S EENTRO = -0.00023669
eigenvalues EBANDS = -2533.04391952
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77693642 eV
energy without entropy = -417.77669973 energy(sigma->0) = -417.77685753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11765
total energy-change (2. order) :-0.9107335E-01 (-0.2961215E-03)
number of electron 674.0000010 magnetization -0.0863720
augmentation part 200.2285001 magnetization -0.0097196
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.109480 electrons x Angstroem
Tr[quadrupol] -14244.652792
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000351 eV
added-field ion interaction -4.138500 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13356E-01 rms(broyden)= 0.13355E-01
rms(prec ) = 0.13988E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6333
24.5238 10.4834 3.0384 3.0384 2.1940 1.5268 1.5268 1.4891 1.4891 1.0018
1.0018 1.0263 0.7997 0.7997 0.6623 0.6623 0.6309 0.5889 0.5889 0.4983
0.1052 0.3875 0.3229 0.3229 0.3649 0.3122 0.3122 0.2876 0.2594 0.2557
0.2497 0.2447 0.2071 0.1914 0.1720 0.1674 0.1674 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.51353248
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406536.26291696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10782849
PAW double counting = 61549.70804337 -59928.09184207
entropy T*S EENTRO = -0.00024683
eigenvalues EBANDS = -2534.44529255
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86800978 eV
energy without entropy = -417.86776295 energy(sigma->0) = -417.86792750
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11136
total energy-change (2. order) :-0.4799607E-01 (-0.9963630E-04)
number of electron 674.0000010 magnetization -0.0384871
augmentation part 200.2291654 magnetization -0.0025473
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.116543 electrons x Angstroem
Tr[quadrupol] -14244.669017
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000397 eV
added-field ion interaction -4.057761 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94235E-02 rms(broyden)= 0.94230E-02
rms(prec ) = 0.10442E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6311
24.4412 11.2503 3.1147 3.1147 2.3708 1.5242 1.5242 1.5264 1.5264 1.0382
1.0382 0.9762 0.8220 0.8220 0.6621 0.6621 0.6248 0.5939 0.5939 0.5038
0.1052 0.4204 0.3229 0.3229 0.3833 0.3590 0.3093 0.3093 0.2713 0.2584
0.2548 0.2491 0.2449 0.2071 0.1914 0.1720 0.1674 0.1674 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.59422443
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406536.55335876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06549372
PAW double counting = 61551.35504050 -59929.75869455
entropy T*S EENTRO = -0.00028199
eigenvalues EBANDS = -2534.22131348
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91600585 eV
energy without entropy = -417.91572385 energy(sigma->0) = -417.91591185
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10477
total energy-change (2. order) :-0.1155633E-01 (-0.2271062E-04)
number of electron 674.0000010 magnetization -0.0243256
augmentation part 200.2303850 magnetization -0.0045932
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.121231 electrons x Angstroem
Tr[quadrupol] -14244.686934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000430 eV
added-field ion interaction -3.859274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43574E-02 rms(broyden)= 0.43569E-02
rms(prec ) = 0.47107E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6258
24.4108 11.6487 3.1439 3.1439 2.4193 1.6417 1.6417 1.5153 1.5153 1.0756
1.0265 1.0265 0.8280 0.8280 0.6623 0.6623 0.6586 0.6586 0.6393 0.5462
0.5462 0.1052 0.3933 0.3229 0.3229 0.3660 0.3344 0.3065 0.3065 0.2071
0.2674 0.2581 0.2497 0.2476 0.2437 0.1914 0.1720 0.1674 0.1674 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.79267936
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406536.73259885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05198235
PAW double counting = 61553.32149448 -59931.75975011
entropy T*S EENTRO = -0.00037609
eigenvalues EBANDS = -2534.20387761
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92756217 eV
energy without entropy = -417.92718608 energy(sigma->0) = -417.92743681
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8950
total energy-change (2. order) :-0.2885112E-02 (-0.9644302E-05)
number of electron 674.0000010 magnetization -0.0048866
augmentation part 200.2308317 magnetization 0.0089171
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.124257 electrons x Angstroem
Tr[quadrupol] -14244.712414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000452 eV
added-field ion interaction -3.584867 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33858E-02 rms(broyden)= 0.33856E-02
rms(prec ) = 0.37923E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6140
24.3721 11.8571 3.1444 3.1444 2.4325 1.7499 1.7499 1.5082 1.5082 1.2252
1.0572 1.0572 0.8427 0.8427 0.6622 0.6622 0.7037 0.7037 0.6643 0.5566
0.5566 0.1052 0.4002 0.4002 0.3229 0.3229 0.3605 0.3176 0.3107 0.3022
0.2071 0.2643 0.2578 0.2500 0.2463 0.2427 0.1914 0.1720 0.1674 0.1674
0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.06706461
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406537.09530530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04978690
PAW double counting = 61552.98282273 -59931.42773751
entropy T*S EENTRO = -0.00037489
eigenvalues EBANDS = -2534.10958812
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93044729 eV
energy without entropy = -417.93007240 energy(sigma->0) = -417.93032232
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8648
total energy-change (2. order) :-0.9957277E-03 (-0.6824977E-05)
number of electron 674.0000010 magnetization 0.0088771
augmentation part 200.2308583 magnetization 0.0155060
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.126948 electrons x Angstroem
Tr[quadrupol] -14244.761884
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000471 eV
added-field ion interaction -2.904982 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22092E-02 rms(broyden)= 0.22090E-02
rms(prec ) = 0.23607E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6056
24.3311 11.9566 3.1575 3.1575 2.5173 1.8756 1.8756 1.5055 1.5055 1.3058
1.0937 1.0937 0.8652 0.8652 0.7639 0.7639 0.6623 0.6623 0.6821 0.5710
0.5710 0.5163 0.1052 0.4001 0.3229 0.3229 0.3765 0.3570 0.3114 0.3114
0.2974 0.2071 0.2642 0.2580 0.2496 0.2465 0.2424 0.1914 0.1720 0.1674
0.1674 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.74692975
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406537.66312690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05084910
PAW double counting = 61552.09782778 -59930.54335462
entropy T*S EENTRO = -0.00039002
eigenvalues EBANDS = -2534.22306238
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93144301 eV
energy without entropy = -417.93105299 energy(sigma->0) = -417.93131301
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7522
total energy-change (2. order) :-0.3784483E-03 (-0.2165991E-05)
number of electron 674.0000010 magnetization 0.0197520
augmentation part 200.2307527 magnetization 0.0219212
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.131007 electrons x Angstroem
Tr[quadrupol] -14244.524389
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000502 eV
added-field ion interaction -7.688370 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31672E-02 rms(broyden)= 0.31670E-02
rms(prec ) = 0.43798E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5870
24.3141 12.0206 3.0141 3.0141 2.6826 2.0878 1.8339 1.5093 1.5093 1.3817
1.1183 1.1183 0.8699 0.8699 0.8410 0.8410 0.6623 0.6623 0.6542 0.5805
0.5805 0.5487 0.1052 0.4353 0.3855 0.3721 0.3229 0.3229 0.3375 0.3065
0.3065 0.3008 0.2071 0.2636 0.2578 0.2497 0.2462 0.2422 0.1914 0.1720
0.1674 0.1674 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.96351110
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406538.08657603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05108446
PAW double counting = 61552.12354485 -59930.57566627
entropy T*S EENTRO = -0.00041626
eigenvalues EBANDS = -2529.01018759
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93182146 eV
energy without entropy = -417.93140520 energy(sigma->0) = -417.93168271
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7065
total energy-change (2. order) :-0.2721989E-03 (-0.1464768E-05)
number of electron 674.0000010 magnetization 0.0163786
augmentation part 200.2305042 magnetization 0.0150381
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.135324 electrons x Angstroem
Tr[quadrupol] -14244.405202
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000536 eV
added-field ion interaction -10.364301 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35814E-02 rms(broyden)= 0.35813E-02
rms(prec ) = 0.52577E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5796
24.3357 12.0674 2.8702 2.8702 2.7697 2.7697 1.5090 1.5090 1.5657 1.5657
1.2378 1.0587 1.0587 0.8947 0.8461 0.8461 0.6622 0.6622 0.6453 0.6453
0.5721 0.5721 0.5414 0.1052 0.3895 0.3895 0.3229 0.3229 0.3557 0.3184
0.3067 0.3067 0.2071 0.2783 0.2632 0.2579 0.2494 0.2465 0.2420 0.1914
0.1720 0.1674 0.1674 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.28754608
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406538.47632658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05250147
PAW double counting = 61551.73170649 -59930.18241297
entropy T*S EENTRO = -0.00041180
eigenvalues EBANDS = -2525.94758063
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93209366 eV
energy without entropy = -417.93168186 energy(sigma->0) = -417.93195640
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6645
total energy-change (2. order) :-0.3488423E-03 (-0.7142701E-06)
number of electron 674.0000010 magnetization 0.0094457
augmentation part 200.2305542 magnetization 0.0082814
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.136170 electrons x Angstroem
Tr[quadrupol] -14244.369539
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000542 eV
added-field ion interaction -11.241656 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14250E-02 rms(broyden)= 0.14246E-02
rms(prec ) = 0.15760E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6156
24.2356 12.0604 3.8812 2.4365 2.1852 2.1852 1.4841 1.4841 1.4104 1.4104
0.9359 0.8581 0.8581 0.7337 0.7337 0.6080 0.6080 0.5248 0.4744 0.4744
0.0690 0.4012 0.3908 0.3563 0.1720 0.1652 0.1674 0.1674 0.1914 0.3181
0.3181 0.3082 0.2072 0.2848 0.2424 0.2466 0.2490 0.2672 0.2612 0.2568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.41018510
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406538.68631481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05303863
PAW double counting = 61551.30391987 -59929.75171744
entropy T*S EENTRO = -0.00039923
eigenvalues EBANDS = -2524.86403892
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93244250 eV
energy without entropy = -417.93204328 energy(sigma->0) = -417.93230943
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6660
total energy-change (2. order) :-0.3398888E-03 (-0.6633337E-06)
number of electron 674.0000010 magnetization 0.0065395
augmentation part 200.2308500 magnetization 0.0065677
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.136657 electrons x Angstroem
Tr[quadrupol] -14244.351497
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000546 eV
added-field ion interaction -11.689522 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10433E-02 rms(broyden)= 0.10430E-02
rms(prec ) = 0.12356E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5938
24.2355 12.0438 3.9473 2.4808 2.2280 2.2280 1.4806 1.4806 1.4293 1.4293
0.9804 0.8626 0.8626 0.7346 0.7346 0.5147 0.5147 0.6067 0.6067 0.5698
0.0555 0.4256 0.3933 0.3555 0.3555 0.1720 0.1652 0.1674 0.1674 0.1915
0.2072 0.3200 0.3101 0.2984 0.2769 0.2647 0.2423 0.2463 0.2492 0.2547
0.2575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.96231520
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406538.80696259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05188628
PAW double counting = 61551.48760892 -59929.94111849
entropy T*S EENTRO = -0.00040530
eigenvalues EBANDS = -2524.28899071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93278239 eV
energy without entropy = -417.93237710 energy(sigma->0) = -417.93264729
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4970
total energy-change (2. order) :-0.1368107E-03 (-0.1678442E-06)
number of electron 674.0000010 magnetization 0.0012719
augmentation part 200.2307415 magnetization 0.0020439
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.136937 electrons x Angstroem
Tr[quadrupol] -14244.352938
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000549 eV
added-field ion interaction -11.713524 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88717E-03 rms(broyden)= 0.88692E-03
rms(prec ) = 0.11560E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5836
24.2593 12.0115 4.0064 2.5475 2.2134 2.2134 1.7334 1.4792 1.4792 1.1958
1.1958 0.8752 0.8752 0.7480 0.7480 0.6627 0.6627 0.6152 0.6152 0.5253
0.5253 0.0591 0.3949 0.3949 0.3495 0.3468 0.1720 0.1652 0.1674 0.1674
0.3194 0.1915 0.2072 0.3061 0.2959 0.2779 0.2643 0.2574 0.2424 0.2506
0.2468 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.93831078
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406538.97699605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05234135
PAW double counting = 61551.31577499 -59929.76844710
entropy T*S EENTRO = -0.00040467
eigenvalues EBANDS = -2524.09638279
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93291920 eV
energy without entropy = -417.93251454 energy(sigma->0) = -417.93278431
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4693
total energy-change (2. order) :-0.2472110E-03 (-0.1002950E-06)
number of electron 674.0000010 magnetization -0.0020652
augmentation part 200.2306872 magnetization -0.0000519
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.137130 electrons x Angstroem
Tr[quadrupol] -14244.351886
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000550 eV
added-field ion interaction -11.729991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67847E-03 rms(broyden)= 0.67815E-03
rms(prec ) = 0.85648E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5820
24.2771 11.9775 4.2052 2.7919 2.3088 2.0594 2.0594 1.4782 1.4782 1.2586
1.2586 0.9747 0.9747 0.7708 0.7708 0.6523 0.6523 0.6427 0.6427 0.5236
0.5236 0.0591 0.4257 0.3995 0.3871 0.3594 0.3355 0.1720 0.1652 0.1674
0.1674 0.1914 0.3194 0.2072 0.3067 0.2942 0.2777 0.2643 0.2574 0.2424
0.2508 0.2470 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.92184159
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406539.09615699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05250880
PAW double counting = 61551.21537709 -59929.66756819
entropy T*S EENTRO = -0.00040262
eigenvalues EBANDS = -2523.96165039
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93316641 eV
energy without entropy = -417.93276379 energy(sigma->0) = -417.93303221
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5146
total energy-change (2. order) :-0.3430390E-03 (-0.1692037E-06)
number of electron 674.0000010 magnetization -0.0021485
augmentation part 200.2306032 magnetization 0.0003702
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.137234 electrons x Angstroem
Tr[quadrupol] -14244.370567
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000551 eV
added-field ion interaction -11.329433 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58285E-03 rms(broyden)= 0.58247E-03
rms(prec ) = 0.72137E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5800
24.2761 11.9596 4.5276 3.1804 2.2554 2.0925 2.0925 1.4935 1.4935 1.3523
1.3523 0.9529 0.9529 0.7489 0.7489 0.7226 0.7226 0.6417 0.6417 0.5846
0.5288 0.5288 0.0626 0.4016 0.4016 0.3599 0.3599 0.1720 0.1652 0.1674
0.1674 0.1914 0.2072 0.3197 0.3130 0.3055 0.2892 0.2761 0.2644 0.2572
0.2423 0.2510 0.2474 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.32239946
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406539.26088432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05277739
PAW double counting = 61551.15608899 -59929.60820219
entropy T*S EENTRO = -0.00040541
eigenvalues EBANDS = -2524.19816765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93350945 eV
energy without entropy = -417.93310405 energy(sigma->0) = -417.93337432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4631
total energy-change (2. order) :-0.3143587E-03 (-0.2166381E-06)
number of electron 674.0000010 magnetization -0.0006479
augmentation part 200.2305407 magnetization 0.0015303
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.137298 electrons x Angstroem
Tr[quadrupol] -14244.409002
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000551 eV
added-field ion interaction -10.515457 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42870E-03 rms(broyden)= 0.42819E-03
rms(prec ) = 0.49072E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5425
20.8797 11.7623 4.2659 2.8453 2.1748 2.1748 1.5449 1.5449 1.5400 1.1932
0.9386 0.8326 0.8326 0.7272 0.7272 0.6628 0.5643 0.5643 0.0493 0.4920
0.4023 0.3947 0.3761 0.3598 0.1913 0.1719 0.1652 0.1673 0.1673 0.3256
0.3070 0.3070 0.2291 0.2902 0.2711 0.2630 0.2554 0.2451 0.2475 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.13637465
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406539.40126161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05298669
PAW double counting = 61551.16165137 -59929.61405869
entropy T*S EENTRO = -0.00040449
eigenvalues EBANDS = -2524.87199602
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93382381 eV
energy without entropy = -417.93341932 energy(sigma->0) = -417.93368898
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3870
total energy-change (2. order) :-0.2140888E-03 (-0.1123074E-06)
number of electron 674.0000010 magnetization -0.0015323
augmentation part 200.2305323 magnetization -0.0000629
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.137269 electrons x Angstroem
Tr[quadrupol] -14244.426920
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000551 eV
added-field ion interaction -10.103699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42236E-03 rms(broyden)= 0.42185E-03
rms(prec ) = 0.54102E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5414
20.8877 11.7544 4.3276 3.3930 2.2374 2.2374 1.5439 1.5439 1.5287 1.2278
0.9725 0.8405 0.8405 0.7890 0.7890 0.6997 0.5809 0.5735 0.5735 0.0497
0.4350 0.3960 0.3960 0.3716 0.3537 0.1912 0.1718 0.1652 0.1673 0.1673
0.3237 0.3047 0.3047 0.2293 0.2916 0.2782 0.2638 0.2536 0.2451 0.2472
0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.54813317
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406539.43204314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05281541
PAW double counting = 61551.22994878 -59929.68307021
entropy T*S EENTRO = -0.00040485
eigenvalues EBANDS = -2525.25230135
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93403790 eV
energy without entropy = -417.93363305 energy(sigma->0) = -417.93390295
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3586
total energy-change (2. order) :-0.2182925E-03 (-0.5747001E-07)
number of electron 674.0000010 magnetization -0.0005875
augmentation part 200.2305329 magnetization 0.0008411
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.137245 electrons x Angstroem
Tr[quadrupol] -14244.444565
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000551 eV
added-field ion interaction -9.692445 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32311E-03 rms(broyden)= 0.32244E-03
rms(prec ) = 0.37194E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5427
20.9057 11.7740 4.5336 3.7824 2.2468 2.2468 1.5163 1.5163 1.5476 1.4658
1.1712 0.8940 0.8357 0.8357 0.7310 0.7310 0.6526 0.5627 0.5627 0.0522
0.4834 0.4086 0.4086 0.3954 0.3715 0.1911 0.1720 0.1652 0.1673 0.1673
0.3287 0.3202 0.3048 0.3048 0.2291 0.2866 0.2585 0.2585 0.2645 0.2452
0.2477 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.95938715
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406539.47902707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05276280
PAW double counting = 61551.24152891 -59929.69492039
entropy T*S EENTRO = -0.00040736
eigenvalues EBANDS = -2525.61646453
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93425619 eV
energy without entropy = -417.93384883 energy(sigma->0) = -417.93412041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3772
total energy-change (2. order) :-0.1786648E-03 (-0.6049923E-07)
number of electron 674.0000010 magnetization -0.0010204
augmentation part 200.2304956 magnetization -0.0001057
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.137153 electrons x Angstroem
Tr[quadrupol] -14244.483347
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000550 eV
added-field ion interaction -8.867508 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29666E-03 rms(broyden)= 0.29593E-03
rms(prec ) = 0.36336E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5505
20.8442 11.7699 5.0811 4.0479 2.3275 2.3275 1.5314 1.5314 1.6664 1.6664
1.1764 0.9521 0.8362 0.8362 0.7534 0.7183 0.7183 0.5815 0.5815 0.0467
0.5434 0.4342 0.3988 0.3988 0.3954 0.3686 0.1908 0.1718 0.1652 0.1673
0.1673 0.2252 0.3246 0.3004 0.3004 0.2999 0.2933 0.2733 0.2641 0.2529
0.2445 0.2470 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.78432506
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406539.53796634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05281714
PAW double counting = 61551.24198616 -59929.69551754
entropy T*S EENTRO = -0.00040536
eigenvalues EBANDS = -2526.38255826
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93443486 eV
energy without entropy = -417.93402950 energy(sigma->0) = -417.93429974
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3627
total energy-change (2. order) :-0.1435004E-03 (-0.6067092E-07)
number of electron 674.0000010 magnetization -0.0017408
augmentation part 200.2304935 magnetization -0.0009125
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.137052 electrons x Angstroem
Tr[quadrupol] -14244.522036
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000550 eV
added-field ion interaction -8.043162 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19493E-03 rms(broyden)= 0.19382E-03
rms(prec ) = 0.21676E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5582
20.8079 11.7486 6.0356 4.1002 2.4359 2.3155 1.8706 1.5372 1.5372 1.5524
1.2618 0.9777 0.8845 0.8477 0.8477 0.7233 0.7233 0.5765 0.5765 0.5605
0.5282 0.0516 0.4235 0.3999 0.3951 0.1718 0.1673 0.1673 0.1652 0.1908
0.3719 0.3537 0.2234 0.3245 0.3029 0.3029 0.2827 0.2827 0.2801 0.2641
0.2516 0.2444 0.2467 0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.60867131
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406539.55723566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05273572
PAW double counting = 61551.23606248 -59929.68963761
entropy T*S EENTRO = -0.00040823
eigenvalues EBANDS = -2527.18765065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93457836 eV
energy without entropy = -417.93417013 energy(sigma->0) = -417.93444228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3451
total energy-change (2. order) :-0.8436595E-04 (-0.4916558E-07)
number of electron 674.0000010 magnetization -0.0016766
augmentation part 200.2304937 magnetization -0.0008175
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.136988 electrons x Angstroem
Tr[quadrupol] -14244.561620
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000549 eV
added-field ion interaction -7.221942 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15931E-03 rms(broyden)= 0.15795E-03
rms(prec ) = 0.17210E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2808
11.9912 6.3464 6.3464 3.7025 2.4755 2.2079 1.9337 1.5026 1.5026 1.0308
1.0308 0.8317 0.8317 0.7135 0.7135 0.7118 0.5670 0.5670 0.5341 0.0597
0.4493 0.4064 0.3861 0.3745 0.1717 0.1651 0.1672 0.1672 0.3238 0.3238
0.3087 0.3087 0.2918 0.2792 0.2662 0.2630 0.2413 0.2413 0.2494 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.42989230
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406539.56201010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05267083
PAW double counting = 61551.21357912 -59929.66705669
entropy T*S EENTRO = -0.00040835
eigenvalues EBANDS = -2528.00421413
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93466272 eV
energy without entropy = -417.93425437 energy(sigma->0) = -417.93452661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3257
total energy-change (2. order) :-0.4139067E-04 (-0.3979411E-07)
number of electron 674.0000010 magnetization -0.0013974
augmentation part 200.2304888 magnetization -0.0007048
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.137006 electrons x Angstroem
Tr[quadrupol] -14244.601977
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000549 eV
added-field ion interaction -6.405333 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11756E-03 rms(broyden)= 0.11571E-03
rms(prec ) = 0.12786E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2961
12.0226 6.8142 6.8142 3.7135 2.5369 2.2194 1.9525 1.6700 1.5054 1.0548
1.0548 0.8690 0.8690 0.7422 0.7422 0.6725 0.6725 0.5595 0.5595 0.0600
0.4686 0.4686 0.4064 0.3733 0.3661 0.1717 0.1651 0.1672 0.1672 0.3285
0.3101 0.3101 0.2904 0.2821 0.2362 0.2413 0.2461 0.2507 0.2656 0.2634
0.2575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.24650063
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406539.57049389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05266974
PAW double counting = 61551.18792424 -59929.64127055
entropy T*S EENTRO = -0.00040738
eigenvalues EBANDS = -2528.81251119
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93470412 eV
energy without entropy = -417.93429674 energy(sigma->0) = -417.93456832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2943
total energy-change (2. order) :-0.2491234E-04 (-0.2616526E-07)
number of electron 674.0000010 magnetization -0.0008489
augmentation part 200.2304861 magnetization -0.0003326
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.137042 electrons x Angstroem
Tr[quadrupol] -14244.663323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000549 eV
added-field ion interaction -5.180395 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94944E-04 rms(broyden)= 0.92650E-04
rms(prec ) = 0.11289E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3159
12.1273 8.8298 5.7351 3.7054 2.6375 2.2020 1.9868 1.8478 1.4942 1.0640
1.0640 0.9598 0.9598 0.7658 0.7658 0.7066 0.7066 0.5959 0.5595 0.5595
0.0503 0.4759 0.4075 0.3975 0.3759 0.1717 0.1651 0.1672 0.1672 0.3451
0.3294 0.3104 0.3104 0.2901 0.2315 0.2804 0.2418 0.2418 0.2461 0.2680
0.2631 0.2570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.47143861
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406539.56806806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05265627
PAW double counting = 61551.18986120 -59929.64319052
entropy T*S EENTRO = -0.00040829
eigenvalues EBANDS = -2530.03990253
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93472903 eV
energy without entropy = -417.93432074 energy(sigma->0) = -417.93459293
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2875
total energy-change (2. order) :-0.1561341E-04 (-0.2339389E-07)
number of electron 674.0000010 magnetization -0.0007450
augmentation part 200.2304794 magnetization -0.0004299
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.137075 electrons x Angstroem
Tr[quadrupol] -14244.683577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000550 eV
added-field ion interaction -4.772648 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77021E-04 rms(broyden)= 0.74181E-04
rms(prec ) = 0.95574E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3234
12.2437 9.5135 5.6086 3.6919 2.7802 2.1168 2.1168 1.9334 1.4609 1.1829
1.0634 1.0634 0.8607 0.8607 0.7534 0.7229 0.7229 0.0535 0.6218 0.5860
0.5394 0.5394 0.4685 0.4075 0.1651 0.1673 0.1673 0.1717 0.3760 0.3569
0.3502 0.2135 0.3233 0.3098 0.3098 0.2922 0.2797 0.2647 0.2611 0.2416
0.2481 0.2481 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.87918515
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406539.56535428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05264916
PAW double counting = 61551.19960258 -59929.65293298
entropy T*S EENTRO = -0.00040805
eigenvalues EBANDS = -2530.45037051
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93474464 eV
energy without entropy = -417.93433659 energy(sigma->0) = -417.93460862
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2682
total energy-change (2. order) :-0.9077681E-05 (-0.1845373E-07)
number of electron 674.0000010 magnetization -0.0007450
augmentation part 200.2304794 magnetization -0.0004299
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.137070 electrons x Angstroem
Tr[quadrupol] -14244.683305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000550 eV
added-field ion interaction -4.772469 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.87936501
Ewald energy TEWEN = 356624.65225097
-Hartree energ DENC = -406539.55909491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05261905
PAW double counting = 61551.20879190 -59929.66215408
entropy T*S EENTRO = -0.00040786
eigenvalues EBANDS = -2530.45675711
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93475372 eV
energy without entropy = -417.93434586 energy(sigma->0) = -417.93461777
--------------------------------------------------------------------------------------------------------
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 -73.8275 2 -73.8296 3 -73.8354 4 -73.8403 5 -73.8144
6 -73.8097 7 -73.8183 8 -73.8176 9 -73.8471 10 -73.8243
11 -73.8423 12 -73.8174 13 -73.8349 14 -73.8402 15 -73.8431
16 -73.8261 17 -74.3556 18 -74.3579 19 -74.3400 20 -74.3287
21 -74.3592 22 -74.3530 23 -74.3389 24 -74.3550 25 -74.3254
26 -74.3504 27 -74.3479 28 -74.3545 29 -74.3630 30 -74.3622
31 -74.3567 32 -74.3241 33 -74.3513 34 -74.3425 35 -74.3536
36 -74.3555 37 -74.3532 38 -74.3449 39 -74.3474 40 -74.3560
41 -74.3280 42 -74.3406 43 -74.3371 44 -74.3255 45 -74.3206
46 -74.3447 47 -74.3695 48 -74.3450 49 -73.8314 50 -73.8483
51 -73.8487 52 -73.8620 53 -74.2114 54 -73.8101 55 -73.8380
56 -73.8559 57 -73.8615 58 -73.8378 59 -73.8450 60 -73.8312
61 -73.8597 62 -73.8227 63 -73.8090 64 -73.8573 65 -40.3094
66 -40.1568 67 -39.6167 68 -40.6571 69 -77.0067 70 -77.1836
71 -77.0343 72 -75.9041 73 -95.1525
E-fermi : -0.1843 XC(G=0): -5.1104 alpha+bet : -5.3909
Fermi energy: -0.1842761519
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5721 1.00000
2 -21.5801 1.00000
3 -21.2443 1.00000
4 -20.5243 1.00000
5 -12.8108 1.00000
6 -9.9169 1.00000
7 -9.7742 1.00000
8 -9.4620 1.00000
9 -8.4308 1.00000
10 -7.9609 1.00000
11 -7.9369 1.00000
12 -7.9356 1.00000
13 -7.9326 1.00000
14 -7.9297 1.00000
15 -7.9271 1.00000
16 -7.7562 1.00000
17 -7.3051 1.00000
18 -7.2533 1.00000
19 -7.1836 1.00000
20 -7.0129 1.00000
21 -7.0044 1.00000
22 -6.9999 1.00000
23 -6.9486 1.00000
24 -6.8632 1.00000
25 -6.8608 1.00000
26 -6.8593 1.00000
27 -6.8491 1.00000
28 -6.8465 1.00000
29 -6.8434 1.00000
30 -6.8407 1.00000
31 -6.8342 1.00000
32 -6.6335 1.00000
33 -6.3987 1.00000
34 -6.3957 1.00000
35 -6.3812 1.00000
36 -6.1088 1.00000
37 -6.1064 1.00000
38 -6.1009 1.00000
39 -6.0984 1.00000
40 -6.0967 1.00000
41 -6.0949 1.00000
42 -6.0932 1.00000
43 -6.0913 1.00000
44 -6.0878 1.00000
45 -6.0852 1.00000
46 -6.0824 1.00000
47 -6.0805 1.00000
48 -6.0782 1.00000
49 -6.0746 1.00000
50 -6.0700 1.00000
51 -6.0026 1.00000
52 -5.9989 1.00000
53 -5.9946 1.00000
54 -5.9353 1.00000
55 -5.9310 1.00000
56 -5.9239 1.00000
57 -5.9232 1.00000
58 -5.9196 1.00000
59 -5.9096 1.00000
60 -5.7560 1.00000
61 -5.7518 1.00000
62 -5.7469 1.00000
63 -5.7387 1.00000
64 -5.7295 1.00000
65 -5.7182 1.00000
66 -5.6161 1.00000
67 -5.6123 1.00000
68 -5.6091 1.00000
69 -5.6072 1.00000
70 -5.6008 1.00000
71 -5.5987 1.00000
72 -5.5117 1.00000
73 -5.2789 1.00000
74 -5.2636 1.00000
75 -5.2615 1.00000
76 -5.2600 1.00000
77 -5.2561 1.00000
78 -5.2498 1.00000
79 -5.2107 1.00000
80 -5.1716 1.00000
81 -5.1647 1.00000
82 -5.1397 1.00000
83 -5.1067 1.00000
84 -5.1045 1.00000
85 -5.0983 1.00000
86 -5.0949 1.00000
87 -5.0898 1.00000
88 -5.0752 1.00000
89 -5.0623 1.00000
90 -5.0585 1.00000
91 -5.0573 1.00000
92 -5.0559 1.00000
93 -5.0502 1.00000
94 -5.0457 1.00000
95 -4.7429 1.00000
96 -4.6646 1.00000
97 -4.6523 1.00000
98 -4.6517 1.00000
99 -4.6412 1.00000
100 -4.6353 1.00000
101 -4.6172 1.00000
102 -4.5997 1.00000
103 -4.5992 1.00000
104 -4.5967 1.00000
105 -4.5930 1.00000
106 -4.5899 1.00000
107 -4.5868 1.00000
108 -4.5844 1.00000
109 -4.5813 1.00000
110 -4.5798 1.00000
111 -4.5752 1.00000
112 -4.5680 1.00000
113 -4.5121 1.00000
114 -4.4586 1.00000
115 -4.4558 1.00000
116 -4.4539 1.00000
117 -4.4503 1.00000
118 -4.4462 1.00000
119 -4.3573 1.00000
120 -4.1848 1.00000
121 -4.1802 1.00000
122 -4.1770 1.00000
123 -4.1685 1.00000
124 -4.1651 1.00000
125 -4.1598 1.00000
126 -4.1576 1.00000
127 -4.1535 1.00000
128 -4.1418 1.00000
129 -4.0967 1.00000
130 -4.0881 1.00000
131 -4.0714 1.00000
132 -4.0419 1.00000
133 -4.0210 1.00000
134 -4.0114 1.00000
135 -4.0089 1.00000
136 -4.0017 1.00000
137 -4.0010 1.00000
138 -3.9881 1.00000
139 -3.9081 1.00000
140 -3.8806 1.00000
141 -3.8719 1.00000
142 -3.8708 1.00000
143 -3.8661 1.00000
144 -3.8593 1.00000
145 -3.8422 1.00000
146 -3.8410 1.00000
147 -3.8384 1.00000
148 -3.8343 1.00000
149 -3.7605 1.00000
150 -3.7283 1.00000
151 -3.7265 1.00000
152 -3.6421 1.00000
153 -3.6386 1.00000
154 -3.6357 1.00000
155 -3.6331 1.00000
156 -3.6221 1.00000
157 -3.6024 1.00000
158 -3.5350 1.00000
159 -3.5225 1.00000
160 -3.5193 1.00000
161 -3.3975 1.00000
162 -3.3875 1.00000
163 -3.3825 1.00000
164 -3.3794 1.00000
165 -3.3732 1.00000
166 -3.3699 1.00000
167 -3.3023 1.00000
168 -3.2835 1.00000
169 -3.2817 1.00000
170 -3.2801 1.00000
171 -3.2688 1.00000
172 -3.2666 1.00000
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spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.81076
E6 (eV) : -20.0027
E8 (eV) : -17.8080
% 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 392059.49989391888.47674************ -252.05754 -165.57440 120.86257
Hartree402386.16461402213.80442************ -208.00308 -139.12833 88.49716
E(xc) -2991.42764 -2991.30978 -3009.63643 -0.14517 -0.16603 0.10952
Local ************************813230.13066 457.18836 308.42093 -203.82540
n-local 304.20128 300.60554 242.20133 0.60871 1.78760 2.05138
augment 3337.65163 3338.96067 3448.79915 -0.29088 -1.24209 -0.86917
Kinetic 9878.04911 9863.28177 10143.03411 2.32223 -3.27146 -6.30776
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.78452 -39.73045 -26.91475 0.02786 0.01937 -0.01083
-------------------------------------------------------------------------------------
Total -68.87490 -67.68340 -2.80023 -0.34953 0.84559 0.50745
in kB -35.68113 -35.06386 -1.45068 -0.18107 0.43807 0.26289
external pressure = -24.07 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)
-----------------------------------------------------------------------------------
10.96154 6.34734 0.04540 0.000547 0.003013 -0.004357
9.57732 8.75014 0.04395 0.001766 0.000973 -0.000895
8.19169 6.34940 0.06002 0.001121 0.003200 0.009052
6.80538 8.74842 0.06084 0.003583 0.002278 0.007015
12.34627 3.94697 0.04195 0.000254 0.003151 -0.011308
10.96314 1.54819 0.04605 -0.000680 0.000406 -0.005941
9.57826 3.94811 0.04957 0.001163 0.001525 -0.000836
2.64694 1.54817 0.03693 0.000706 -0.000394 -0.007886
15.12193 8.74914 0.06181 -0.001970 0.001420 0.006176
13.73372 6.34992 0.05059 0.002008 0.000770 -0.001670
12.34735 8.74929 0.05116 0.000222 0.001454 -0.003888
5.42093 6.34929 0.05965 0.000932 0.004479 0.011745
8.19224 1.54794 0.04830 0.002513 0.000488 -0.001410
6.80764 3.94852 0.05886 0.000851 0.002254 -0.002931
5.41942 1.54668 0.05066 0.001017 0.002070 -0.008814
4.03391 3.94686 0.04855 -0.000333 0.004570 -0.012645
12.34717 7.14483 2.34207 -0.000830 -0.003773 -0.004591
10.95869 4.74228 2.34497 0.004250 -0.005921 -0.009790
9.57472 7.14909 2.34517 0.001490 -0.002950 -0.001067
13.73361 4.74477 2.33435 -0.006053 -0.009073 -0.014343
10.96103 9.54414 2.34695 0.001551 0.003639 -0.009687
4.03254 2.34264 2.33818 -0.001875 0.001731 -0.017028
8.19230 9.54497 2.34031 -0.000629 0.000588 -0.002947
12.34415 2.33794 2.33628 0.001581 0.001204 -0.008166
8.18628 4.74866 2.35743 -0.004227 -0.006791 -0.002807
6.79932 7.14168 2.37118 0.000716 -0.006304 -0.002664
5.41834 4.74566 2.35385 -0.005007 -0.014195 -0.007954
15.12335 7.14205 2.36115 -0.007128 -0.004863 -0.001953
9.57712 2.34080 2.34494 -0.005447 -0.002597 -0.000061
13.73198 9.54298 2.34789 -0.001828 -0.005848 0.000359
6.80455 2.34281 2.34640 -0.006502 0.000202 -0.005111
16.50635 9.53260 2.36021 -0.004078 -0.002925 -0.000522
5.42124 3.13123 4.59943 -0.006503 -0.010792 0.008720
4.02573 5.53125 4.60297 0.005917 -0.001675 0.031379
2.62952 3.13158 4.58114 -0.002563 -0.008181 0.006594
12.33763 5.53107 4.59062 -0.001370 -0.007398 0.006180
6.80886 0.74046 4.60368 -0.004970 -0.009087 0.012617
10.95938 7.93507 4.60126 -0.006520 -0.005636 0.012257
4.02811 0.73766 4.59883 -0.004460 -0.008096 0.004378
13.72997 7.94228 4.60410 -0.001944 -0.011206 0.015122
9.57126 5.53337 4.60899 -0.007304 -0.005027 0.011189
8.19773 3.13899 4.60603 -0.014324 -0.007856 0.015901
6.79507 5.53553 4.63383 -0.011395 0.000398 0.040594
10.95368 3.13447 4.61042 0.001075 -0.012773 0.004640
8.18960 7.93945 4.60949 -0.005316 -0.014787 0.025994
1.25319 0.73129 4.60100 -0.008401 -0.002652 0.009863
5.41620 7.91636 4.65462 -0.004256 -0.019125 0.027003
9.57882 0.73598 4.60320 -0.005043 -0.011796 0.017671
6.81168 3.89431 6.90622 -0.013432 0.002822 -0.015921
5.41448 1.51512 6.90412 -0.010092 -0.009698 -0.026328
4.00459 3.88635 6.85735 0.007745 0.011199 -0.010001
8.18898 1.52493 6.91702 -0.010031 -0.016031 -0.010722
5.40368 6.30011 6.94535 -0.003055 0.005231 0.029305
15.10372 8.74324 6.90842 -0.001812 -0.019153 -0.011942
13.69580 6.32931 6.87126 0.010583 -0.017781 -0.011733
12.33777 8.73287 6.90322 -0.005664 -0.014794 -0.012477
2.63609 1.51849 6.90079 -0.005555 -0.003857 -0.022519
12.33266 3.92404 6.90481 -0.002318 -0.011088 -0.029513
10.95639 1.52916 6.91155 -0.006183 -0.014751 -0.003788
9.57261 3.92468 6.94052 -0.005629 -0.007284 -0.035043
9.56984 8.72546 6.90425 -0.007048 -0.011543 -0.009674
8.20016 6.32402 6.91852 -0.011837 -0.003581 -0.043448
6.80876 8.73593 6.91554 -0.009734 -0.018854 -0.003957
10.95027 6.32720 6.90792 -0.002936 -0.011056 -0.014894
8.77410 3.19594 9.24053 -0.012350 -0.136822 -0.489508
8.33247 5.65427 9.06634 -0.018794 -0.004527 -0.606315
5.60562 5.16105 9.45612 0.229646 -0.187018 0.160670
5.40021 6.72795 9.56425 -0.066849 -0.131372 -0.057371
8.34456 5.72590 10.06259 0.097215 0.103788 0.740881
5.07384 5.93272 9.09202 -0.096587 0.698455 0.113779
8.83517 3.25687 10.22914 -0.060666 0.112068 0.357826
6.46343 4.10009 10.30734 0.765630 0.023224 0.125860
7.84687 4.38999 10.81732 -0.662554 -0.175674 -0.246339
-----------------------------------------------------------------------------------
total drift: 0.000071 -0.000484 -0.002322
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.7455137574 eV
energy without entropy= -455.7451058972 energy(sigma->0) = -455.74537780
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.213 7.203 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.791
5 0.374 0.213 7.205 7.792
6 0.375 0.213 7.205 7.793
7 0.375 0.213 7.204 7.792
8 0.374 0.213 7.204 7.791
9 0.376 0.214 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.376 0.213 7.202 7.792
13 0.375 0.213 7.203 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.374 0.213 7.203 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 0.365 0.273 7.200 7.838
21 0.366 0.273 7.197 7.836
22 0.365 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.365 0.273 7.196 7.834
25 0.365 0.272 7.200 7.837
26 0.365 0.272 7.197 7.834
27 0.365 0.273 7.198 7.836
28 0.365 0.273 7.197 7.835
29 0.365 0.273 7.195 7.833
30 0.366 0.274 7.196 7.836
31 0.366 0.273 7.197 7.835
32 0.365 0.272 7.201 7.837
33 0.366 0.273 7.198 7.837
34 0.366 0.274 7.199 7.838
35 0.366 0.273 7.198 7.838
36 0.366 0.273 7.197 7.837
37 0.365 0.272 7.198 7.835
38 0.365 0.272 7.198 7.835
39 0.365 0.272 7.198 7.834
40 0.366 0.273 7.197 7.836
41 0.365 0.271 7.200 7.836
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 7.838
46 0.365 0.272 7.198 7.835
47 0.366 0.274 7.192 7.831
48 0.366 0.273 7.198 7.836
49 0.373 0.215 7.215 7.803
50 0.376 0.215 7.202 7.793
51 0.376 0.214 7.214 7.804
52 0.377 0.218 7.202 7.797
53 0.357 0.243 7.164 7.764
54 0.374 0.212 7.210 7.797
55 0.374 0.212 7.211 7.798
56 0.376 0.216 7.201 7.793
57 0.376 0.216 7.200 7.793
58 0.376 0.214 7.203 7.792
59 0.376 0.215 7.201 7.792
60 0.378 0.219 7.209 7.806
61 0.376 0.216 7.200 7.792
62 0.381 0.221 7.218 7.819
63 0.374 0.212 7.209 7.795
64 0.376 0.216 7.201 7.793
65 1.138 0.639 0.339 2.116
66 1.139 0.662 0.335 2.136
67 1.128 0.727 0.341 2.196
68 1.165 0.612 0.346 2.123
69 0.150 0.635 0.000 0.786
70 0.147 0.641 0.000 0.787
71 0.150 0.634 0.000 0.785
72 0.152 0.628 0.000 0.780
73 0.518 0.670 0.098 1.286
--------------------------------------------------
tot 29.37 21.46 462.29 513.12
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): 5250.375
User time (sec): 4173.258
System time (sec): 1077.117
Elapsed time (sec): 5253.884
Maximum memory used (kb): 212868.
Average memory used (kb): N/A
Minor page faults: 128947
Major page faults: 0
Voluntary context switches: 3188