./iterations/neb0_image05_iter17_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.18 16:52:43
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.658 0.661 0.002- 3 2.77 10 2.77 7 2.77 5 2.77 11 2.77 2 2.77 17 2.80 19 2.80
18 2.80
2 0.408 0.911 0.002- 15 2.77 11 2.77 4 2.77 8 2.77 3 2.77 1 2.77 23 2.79 19 2.79
21 2.80
3 0.408 0.661 0.002- 1 2.77 2 2.77 14 2.77 12 2.77 7 2.77 4 2.77 19 2.79 25 2.80
26 2.80
4 0.158 0.911 0.002- 8 2.77 2 2.77 6 2.77 9 2.77 12 2.77 3 2.77 23 2.79 32 2.79
26 2.80
5 0.908 0.411 0.002- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 24 2.79 18 2.79
20 2.80
6 0.908 0.161 0.002- 5 2.77 7 2.77 8 2.77 13 2.77 9 2.77 4 2.77 24 2.79 29 2.80
32 2.80
7 0.658 0.411 0.002- 5 2.77 6 2.77 1 2.77 13 2.77 14 2.77 3 2.77 18 2.79 29 2.80
25 2.80
8 0.158 0.161 0.002- 16 2.77 4 2.77 6 2.77 5 2.77 2 2.77 15 2.77 24 2.79 23 2.79
22 2.80
9 0.908 0.911 0.002- 13 2.77 6 2.77 4 2.77 11 2.77 12 2.77 10 2.77 30 2.79 32 2.79
28 2.80
10 0.908 0.661 0.002- 1 2.77 11 2.77 5 2.77 16 2.77 9 2.77 12 2.77 17 2.79 20 2.79
28 2.80
11 0.658 0.911 0.002- 2 2.77 15 2.77 10 2.77 1 2.77 9 2.77 13 2.77 30 2.79 17 2.79
21 2.79
12 0.158 0.661 0.002- 3 2.77 4 2.77 9 2.77 14 2.77 10 2.77 16 2.77 28 2.80 26 2.80
27 2.80
13 0.658 0.161 0.002- 9 2.77 6 2.77 14 2.77 7 2.77 11 2.77 15 2.77 29 2.79 30 2.80
31 2.80
14 0.408 0.411 0.002- 13 2.77 3 2.77 7 2.77 15 2.77 12 2.77 16 2.77 31 2.79 25 2.79
27 2.80
15 0.408 0.161 0.002- 2 2.77 16 2.77 11 2.77 8 2.77 14 2.77 13 2.77 22 2.79 31 2.79
21 2.80
16 0.158 0.411 0.002- 8 2.77 15 2.77 5 2.77 10 2.77 14 2.77 12 2.77 20 2.79 22 2.79
27 2.80
17 0.741 0.744 0.081- 40 2.76 38 2.76 36 2.76 30 2.77 21 2.77 19 2.77 18 2.77 20 2.77
28 2.77 10 2.79 11 2.79 1 2.80
18 0.741 0.494 0.081- 36 2.75 41 2.76 44 2.77 29 2.77 24 2.77 17 2.77 19 2.78 20 2.78
25 2.78 7 2.79 5 2.79 1 2.80
19 0.491 0.744 0.081- 38 2.76 45 2.76 23 2.77 21 2.77 41 2.77 17 2.77 25 2.77 26 2.77
18 2.78 3 2.79 2 2.79 1 2.80
20 0.992 0.494 0.081- 36 2.76 35 2.76 34 2.76 28 2.77 27 2.77 22 2.77 17 2.77 24 2.77
18 2.78 16 2.79 10 2.79 5 2.80
21 0.491 0.994 0.081- 39 2.76 37 2.76 38 2.77 19 2.77 23 2.77 30 2.77 22 2.77 17 2.77
31 2.77 11 2.79 15 2.80 2 2.80
22 0.242 0.244 0.081- 35 2.76 39 2.76 31 2.77 33 2.77 27 2.77 21 2.77 20 2.77 23 2.77
24 2.77 15 2.79 16 2.79 8 2.80
23 0.241 0.994 0.081- 39 2.76 46 2.76 45 2.77 19 2.77 21 2.77 24 2.77 32 2.77 22 2.77
26 2.78 4 2.79 2 2.79 8 2.79
24 0.992 0.244 0.081- 35 2.76 46 2.76 44 2.77 23 2.77 18 2.77 22 2.77 29 2.77 20 2.77
32 2.78 8 2.79 6 2.79 5 2.79
25 0.491 0.494 0.081- 41 2.76 42 2.76 26 2.77 27 2.77 31 2.77 19 2.77 29 2.78 18 2.78
43 2.78 14 2.79 3 2.80 7 2.80
26 0.241 0.744 0.081- 45 2.76 28 2.77 27 2.77 25 2.77 32 2.77 47 2.77 43 2.77 19 2.77
23 2.78 12 2.80 3 2.80 4 2.80
27 0.241 0.494 0.081- 34 2.76 26 2.77 28 2.77 33 2.77 25 2.77 20 2.77 43 2.77 22 2.77
31 2.77 14 2.80 16 2.80 12 2.80
28 0.992 0.744 0.081- 40 2.76 34 2.76 26 2.77 27 2.77 20 2.77 32 2.77 47 2.77 17 2.77
30 2.78 12 2.80 10 2.80 9 2.80
29 0.741 0.244 0.081- 48 2.76 44 2.76 42 2.76 18 2.77 31 2.77 24 2.77 30 2.77 25 2.78
32 2.78 13 2.79 7 2.80 6 2.80
30 0.741 0.994 0.081- 48 2.76 37 2.76 40 2.76 17 2.77 21 2.77 32 2.77 29 2.77 31 2.77
28 2.78 9 2.79 11 2.79 13 2.80
31 0.491 0.244 0.081- 37 2.76 33 2.76 42 2.76 22 2.77 27 2.77 21 2.77 25 2.77 29 2.77
30 2.77 15 2.79 14 2.79 13 2.80
32 0.992 0.993 0.081- 46 2.75 48 2.76 26 2.77 28 2.77 23 2.77 30 2.77 24 2.78 29 2.78
47 2.79 9 2.79 4 2.79 6 2.80
33 0.325 0.327 0.159- 31 2.76 27 2.77 22 2.77 43 2.77 42 2.77 37 2.77 34 2.77 39 2.78
51 2.78 35 2.78 49 2.80 50 2.80
34 0.075 0.577 0.159- 27 2.76 47 2.76 20 2.76 28 2.76 43 2.77 33 2.77 35 2.77 40 2.77
36 2.78 55 2.79 51 2.80 53 2.82
35 0.075 0.327 0.158- 24 2.76 22 2.76 20 2.76 36 2.77 39 2.77 34 2.77 51 2.77 44 2.77
46 2.77 33 2.78 58 2.80 57 2.81
36 0.825 0.576 0.158- 18 2.75 20 2.76 17 2.76 35 2.77 44 2.77 41 2.77 38 2.77 34 2.78
55 2.78 40 2.78 64 2.81 58 2.81
37 0.575 0.077 0.158- 30 2.76 21 2.76 31 2.76 40 2.77 48 2.77 33 2.77 42 2.77 39 2.78
38 2.78 50 2.80 52 2.80 56 2.81
38 0.575 0.826 0.158- 19 2.76 17 2.76 21 2.77 45 2.77 40 2.77 36 2.77 41 2.77 39 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.325 0.077 0.158- 21 2.76 23 2.76 22 2.76 45 2.77 35 2.77 46 2.77 38 2.77 33 2.78
37 2.78 50 2.80 57 2.80 61 2.81
40 0.825 0.827 0.158- 17 2.76 28 2.76 30 2.76 37 2.77 38 2.77 47 2.77 48 2.77 34 2.77
36 2.78 55 2.79 54 2.79 56 2.80
41 0.575 0.576 0.158- 25 2.76 18 2.76 42 2.76 44 2.77 36 2.77 19 2.77 38 2.77 45 2.78
43 2.78 64 2.80 62 2.80 60 2.83
42 0.575 0.327 0.159- 41 2.76 25 2.76 29 2.76 31 2.76 44 2.77 33 2.77 48 2.77 37 2.77
43 2.77 49 2.79 52 2.81 60 2.81
43 0.324 0.577 0.159- 47 2.75 34 2.77 33 2.77 27 2.77 45 2.77 26 2.77 42 2.77 25 2.78
41 2.78 62 2.80 49 2.81 53 2.81
44 0.825 0.327 0.159- 29 2.76 48 2.77 24 2.77 42 2.77 41 2.77 36 2.77 18 2.77 46 2.77
35 2.77 58 2.79 59 2.80 60 2.81
45 0.325 0.827 0.158- 26 2.76 19 2.76 23 2.77 38 2.77 47 2.77 39 2.77 43 2.77 46 2.77
41 2.78 63 2.80 61 2.80 62 2.82
46 0.075 0.077 0.158- 32 2.75 23 2.76 24 2.76 48 2.77 44 2.77 35 2.77 45 2.77 39 2.77
47 2.78 57 2.80 59 2.80 63 2.80
47 0.076 0.825 0.159- 43 2.75 34 2.76 26 2.77 45 2.77 28 2.77 40 2.77 46 2.78 54 2.79
63 2.79 48 2.79 32 2.79 53 2.81
48 0.825 0.077 0.158- 32 2.76 30 2.76 29 2.76 44 2.77 46 2.77 37 2.77 42 2.77 40 2.77
47 2.79 54 2.80 59 2.80 52 2.81
49 0.411 0.407 0.238- 52 2.75 60 2.76 50 2.77 62 2.79 42 2.79 53 2.79 33 2.80 51 2.80
43 2.81
50 0.409 0.158 0.237- 56 2.76 51 2.76 61 2.77 49 2.77 52 2.77 57 2.77 39 2.80 37 2.80
33 2.80
51 0.159 0.406 0.237- 57 2.75 58 2.76 50 2.76 35 2.77 33 2.78 53 2.79 34 2.80 49 2.80
55 2.80
52 0.659 0.159 0.238- 49 2.75 54 2.75 56 2.77 60 2.77 50 2.77 59 2.77 37 2.80 48 2.81
42 2.81
53 0.158 0.658 0.239- 68 2.54 67 2.76 55 2.78 51 2.79 49 2.79 54 2.79 63 2.80 62 2.81
43 2.81 47 2.81 34 2.82
54 0.907 0.911 0.237- 52 2.75 59 2.76 56 2.77 47 2.79 55 2.79 40 2.79 63 2.79 53 2.79
48 2.80
55 0.906 0.660 0.237- 64 2.75 56 2.76 58 2.77 36 2.78 53 2.78 40 2.79 54 2.79 34 2.79
51 2.80
56 0.658 0.909 0.238- 55 2.76 50 2.76 61 2.77 54 2.77 52 2.77 64 2.77 38 2.80 40 2.80
37 2.81
57 0.159 0.159 0.237- 51 2.75 63 2.75 59 2.77 61 2.77 50 2.77 58 2.77 39 2.80 46 2.80
35 2.81
58 0.908 0.409 0.238- 60 2.76 51 2.76 59 2.76 55 2.77 64 2.77 57 2.77 44 2.79 35 2.80
36 2.81
59 0.909 0.159 0.238- 54 2.76 58 2.76 60 2.77 63 2.77 57 2.77 52 2.77 48 2.80 46 2.80
44 2.80
60 0.659 0.409 0.238- 65 2.54 49 2.76 58 2.76 59 2.77 62 2.77 52 2.77 64 2.77 44 2.81
42 2.81 41 2.83
61 0.409 0.909 0.238- 62 2.76 63 2.76 56 2.77 50 2.77 64 2.77 57 2.77 45 2.80 38 2.80
39 2.81
62 0.410 0.659 0.238- 66 2.27 64 2.75 61 2.76 60 2.77 63 2.78 49 2.79 43 2.80 41 2.80
53 2.81 45 2.82
63 0.159 0.910 0.238- 57 2.75 61 2.76 59 2.77 62 2.78 47 2.79 54 2.79 45 2.80 53 2.80
46 2.80
64 0.659 0.659 0.238- 55 2.75 62 2.75 61 2.77 58 2.77 60 2.77 56 2.77 41 2.80 36 2.81
38 2.81
65 0.624 0.338 0.318- 71 0.98 66 2.40 60 2.54
66 0.461 0.583 0.312- 69 1.04 62 2.27 65 2.40
67 0.242 0.536 0.324- 70 1.01 72 1.52 68 1.55 53 2.76
68 0.144 0.696 0.326- 70 0.97 67 1.55 53 2.54
69 0.458 0.595 0.347- 66 1.04
70 0.148 0.612 0.313- 68 0.97 67 1.01
71 0.630 0.340 0.352- 65 0.98
72 0.367 0.432 0.353- 67 1.52
73 0.477 0.458 0.371-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6658
direct lattice vectors reciprocal lattice vectors
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
position of ions in fractional coordinates (direct lattice)
0.657992420 0.660832100 0.002053740
0.407989890 0.910932440 0.002052230
0.408077710 0.660867750 0.002171020
0.158010400 0.910944840 0.002168580
0.907939830 0.410794150 0.002054210
0.907955230 0.160978720 0.002025850
0.658144980 0.410819400 0.002068460
0.157925620 0.160889960 0.001995510
0.907955020 0.910943150 0.002169730
0.907905440 0.660861580 0.002136930
0.657930180 0.910860800 0.002132390
0.158023450 0.660878420 0.002101330
0.658063270 0.160879360 0.002063070
0.408101290 0.410817000 0.002184090
0.407978040 0.160829120 0.002145140
0.157995030 0.410745420 0.002142410
0.741349150 0.744121380 0.080956680
0.741397940 0.494011280 0.080955710
0.491151980 0.744366060 0.080926300
0.991631830 0.494188530 0.080939820
0.491331980 0.994069790 0.081003810
0.241544120 0.244178240 0.080992570
0.241436630 0.994130670 0.080848520
0.991510770 0.244008130 0.080884090
0.490814530 0.494325980 0.081145690
0.241225270 0.743691560 0.081238620
0.241231980 0.494245750 0.081231630
0.991802820 0.743730650 0.081160560
0.741272060 0.244138740 0.080973220
0.741340580 0.993929260 0.080961290
0.491079240 0.244186910 0.081028750
0.991712310 0.993458000 0.081111610
0.325252500 0.326917670 0.158762870
0.075003510 0.576711750 0.158671250
0.074771140 0.326784470 0.158248750
0.824939070 0.576234030 0.158248960
0.575085530 0.076990570 0.158411950
0.574905360 0.826439280 0.158408160
0.324745520 0.076788090 0.158341810
0.824701530 0.826972880 0.158400160
0.575097640 0.576214300 0.158466330
0.574863380 0.327191360 0.158554340
0.324212910 0.577114520 0.159265350
0.824764570 0.326630020 0.158556060
0.324873040 0.826809700 0.158417980
0.074565600 0.076790970 0.158284000
0.075826930 0.825128360 0.159373360
0.824885220 0.077113010 0.158266050
0.410838060 0.407151070 0.237919320
0.408955460 0.158326640 0.237499480
0.158614120 0.406445210 0.236908160
0.658658470 0.158939640 0.237835230
0.157776960 0.658052050 0.238988100
0.906715240 0.910934310 0.237284700
0.905870160 0.659643160 0.236875830
0.657913420 0.909421900 0.237519810
0.158619060 0.158764200 0.237474980
0.908233130 0.408785490 0.237520910
0.908618790 0.159203840 0.237637230
0.659109140 0.408631580 0.238459520
0.408662390 0.908949870 0.237528810
0.410233430 0.659136110 0.237939270
0.158948750 0.910203070 0.237518260
0.658541180 0.658972300 0.237631380
0.624252710 0.337734690 0.318412080
0.460789260 0.582537520 0.311728620
0.242345330 0.536247560 0.324372830
0.143910330 0.695969090 0.325520350
0.458460380 0.595015520 0.347157190
0.148196540 0.612042280 0.313434860
0.629752670 0.340466880 0.351923730
0.366564480 0.431626030 0.352628090
0.477270290 0.457633240 0.371361710
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)
0.65799242 0.66083210 0.00205374
0.40798989 0.91093244 0.00205223
0.40807771 0.66086775 0.00217102
0.15801040 0.91094484 0.00216858
0.90793983 0.41079415 0.00205421
0.90795523 0.16097872 0.00202585
0.65814498 0.41081940 0.00206846
0.15792562 0.16088996 0.00199551
0.90795502 0.91094315 0.00216973
0.90790544 0.66086158 0.00213693
0.65793018 0.91086080 0.00213239
0.15802345 0.66087842 0.00210133
0.65806327 0.16087936 0.00206307
0.40810129 0.41081700 0.00218409
0.40797804 0.16082912 0.00214514
0.15799503 0.41074542 0.00214241
0.74134915 0.74412138 0.08095668
0.74139794 0.49401128 0.08095571
0.49115198 0.74436606 0.08092630
0.99163183 0.49418853 0.08093982
0.49133198 0.99406979 0.08100381
0.24154412 0.24417824 0.08099257
0.24143663 0.99413067 0.08084852
0.99151077 0.24400813 0.08088409
0.49081453 0.49432598 0.08114569
0.24122527 0.74369156 0.08123862
0.24123198 0.49424575 0.08123163
0.99180282 0.74373065 0.08116056
0.74127206 0.24413874 0.08097322
0.74134058 0.99392926 0.08096129
0.49107924 0.24418691 0.08102875
0.99171231 0.99345800 0.08111161
0.32525250 0.32691767 0.15876287
0.07500351 0.57671175 0.15867125
0.07477114 0.32678447 0.15824875
0.82493907 0.57623403 0.15824896
0.57508553 0.07699057 0.15841195
0.57490536 0.82643928 0.15840816
0.32474552 0.07678809 0.15834181
0.82470153 0.82697288 0.15840016
0.57509764 0.57621430 0.15846633
0.57486338 0.32719136 0.15855434
0.32421291 0.57711452 0.15926535
0.82476457 0.32663002 0.15855606
0.32487304 0.82680970 0.15841798
0.07456560 0.07679097 0.15828400
0.07582693 0.82512836 0.15937336
0.82488522 0.07711301 0.15826605
0.41083806 0.40715107 0.23791932
0.40895546 0.15832664 0.23749948
0.15861412 0.40644521 0.23690816
0.65865847 0.15893964 0.23783523
0.15777696 0.65805205 0.23898810
0.90671524 0.91093431 0.23728470
0.90587016 0.65964316 0.23687583
0.65791342 0.90942190 0.23751981
0.15861906 0.15876420 0.23747498
0.90823313 0.40878549 0.23752091
0.90861879 0.15920384 0.23763723
0.65910914 0.40863158 0.23845952
0.40866239 0.90894987 0.23752881
0.41023343 0.65913611 0.23793927
0.15894875 0.91020307 0.23751826
0.65854118 0.65897230 0.23763138
0.62425271 0.33773469 0.31841208
0.46078926 0.58253752 0.31172862
0.24234533 0.53624756 0.32437283
0.14391033 0.69596909 0.32552035
0.45846038 0.59501552 0.34715719
0.14819654 0.61204228 0.31343486
0.62975267 0.34046688 0.35192373
0.36656448 0.43162603 0.35262809
0.47727029 0.45763324 0.37136171
position of ions in cartesian coordinates (Angst):
10.95838388 6.34500317 0.05966610
9.57304963 8.74635057 0.05962223
8.18780252 6.34534546 0.06307337
6.80162117 8.74646963 0.06300248
12.34345288 3.94425480 0.05967976
10.95878462 1.54564297 0.05885583
9.57414274 3.94449724 0.06009375
2.64279053 1.54479073 0.05797438
15.11617158 8.74645340 0.06303589
13.72930755 6.34528622 0.06208297
12.34371509 8.74566272 0.06195108
5.41553550 6.34544791 0.06104871
8.18770706 1.54468896 0.05993716
6.80192046 3.94447419 0.06345309
5.41475903 1.54420658 0.06232149
4.02862097 3.94378692 0.06224218
12.34426132 7.14470818 2.35198692
10.95832976 4.74326706 2.35195874
9.57170710 7.14705749 2.35110431
13.73363004 4.74496894 2.35149710
10.95792254 9.54459683 2.35335616
4.03156464 2.34448615 2.35302962
8.18769568 9.54518137 2.34884462
12.34542566 2.34285283 2.34987801
8.18188148 4.74628867 2.35747812
6.79705601 7.14058125 2.36017796
5.41434037 4.74551834 2.35997489
15.11884971 7.14095657 2.35791013
9.57177855 2.34410689 2.35246745
13.72896346 9.54324752 2.35212086
6.79818321 2.34456939 2.35408073
16.50219697 9.53872270 2.35648801
5.41829272 3.13891176 4.61244451
4.02852825 5.53731860 4.60978273
2.64049295 3.13763284 4.59750808
12.34033937 5.53273175 4.59751419
6.80270809 0.73922773 4.60224944
10.95524099 7.93508646 4.60213933
4.02609141 0.73728361 4.60021170
13.72766372 7.94020984 4.60190691
9.57026345 5.53254232 4.60382931
8.18722036 3.14153961 4.60638621
6.79372028 5.54118581 4.62704277
10.95473770 3.13614988 4.60643618
8.18521147 7.93864306 4.60242462
1.25238803 0.73731126 4.59853218
5.41474214 7.92249961 4.63018072
9.57289060 0.74040334 4.59801069
6.81194085 3.90927564 6.91213041
5.41172321 1.52017893 6.89993304
4.01164677 3.90249830 6.88275377
8.18355324 1.52606467 6.90968739
5.39713485 6.31831042 6.94318105
15.10237726 8.74636853 6.89369317
13.69998836 6.33358751 6.88181451
12.33555280 8.73184707 6.90052368
2.63869458 1.52438017 6.89922126
12.33556976 3.92496858 6.90055564
10.95630248 1.52860139 6.90393501
9.57270422 3.92349081 6.92782452
9.56951529 8.72731485 6.90078515
8.20210351 6.32871906 6.91271001
6.80791260 8.73934750 6.90047865
10.95415822 6.32714623 6.90376506
8.79324125 3.24277177 9.25063934
8.33799051 5.59325494 9.05646870
5.65951884 5.14880023 9.42381351
5.45358810 6.68237224 9.45715174
8.38134160 5.71306291 10.08575415
5.03586491 5.87654595 9.10603909
8.86936450 3.26900499 10.22423364
6.45675986 4.14427284 10.24469700
7.82831355 4.39398201 10.78895387
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4536 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4236716E+04 (-0.2539722E+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 254,
dipolmoment 0.000000 0.000000 -0.000187 electrons x Angstroem
Tr[quadrupol] -14251.410934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.005939 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64644397
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407952.98461008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.79777167
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00250930
eigenvalues EBANDS = 2476.63755610
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.71599849 eV
energy without entropy = 4236.71850780 energy(sigma->0) = 4236.71683493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.4339959E+04 (-0.3937420E+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 254,
dipolmoment 0.000000 0.000000 -0.000187 electrons x Angstroem
Tr[quadrupol] -14251.410934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.005939 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64644397
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407952.98461008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.79777167
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00460102
eigenvalues EBANDS = -1863.31887789
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.24252722 eV
energy without entropy = -103.23792620 energy(sigma->0) = -103.24099354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3231972E+03 (-0.3025477E+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 254,
dipolmoment 0.000000 0.000000 -0.000187 electrons x Angstroem
Tr[quadrupol] -14251.410934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.005939 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64644397
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407952.98461008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.79777167
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01010397
eigenvalues EBANDS = -2186.53074203
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.43968636 eV
energy without entropy = -426.44979033 energy(sigma->0) = -426.44305435
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.8588504E+01 (-0.8475946E+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 254,
dipolmoment 0.000000 0.000000 -0.000187 electrons x Angstroem
Tr[quadrupol] -14251.410934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.005939 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64644397
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407952.98461008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.79777167
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01426066
eigenvalues EBANDS = -2195.12340284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.02819048 eV
energy without entropy = -435.04245114 energy(sigma->0) = -435.03294404
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10960
total energy-change (2. order) :-0.2944832E+00 (-0.2934957E+00)
number of electron 674.0000010 magnetization 69.7936248
augmentation part 188.6842507 magnetization 54.5672199
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.000187 electrons x Angstroem
Tr[quadrupol] -14251.410934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.005939 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99683E+01 rms(broyden)= 0.99679E+01
rms(prec ) = 0.10035E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64644397
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407952.98461008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.79777167
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01456456
eigenvalues EBANDS = -2195.41818994
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.32267368 eV
energy without entropy = -435.33723824 energy(sigma->0) = -435.32752854
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9726
total energy-change (2. order) : 0.5600690E+02 (-0.1136661E+02)
number of electron 674.0000011 magnetization 66.4063084
augmentation part 198.4982603 magnetization 48.2662601
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.022987 electrons x Angstroem
Tr[quadrupol] -14242.444037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 0.729781 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67639E+01 rms(broyden)= 0.67637E+01
rms(prec ) = 0.69487E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0618
1.0618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.38214890
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407222.38684081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.97639332
PAW double counting = 52102.36513766 -50393.73948378
entropy T*S EENTRO = 0.00443666
eigenvalues EBANDS = -2787.68699216
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.31577778 eV
energy without entropy = -379.32021444 energy(sigma->0) = -379.31725667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9902
total energy-change (2. order) :-0.1169073E+03 (-0.1577862E+02)
number of electron 674.0000010 magnetization 63.2968214
augmentation part 194.5294452 magnetization 52.7199902
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.799152 electrons x Angstroem
Tr[quadrupol] -14265.458335
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018684 eV
added-field ion interaction -27.755151 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89766E+01 rms(broyden)= 0.89764E+01
rms(prec ) = 0.10019E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8846
1.4129 0.3562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.87854883
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -408039.97594615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.54467745
PAW double counting = 57306.00207011 -55643.81291370
entropy T*S EENTRO = 0.00558301
eigenvalues EBANDS = -1998.63447390
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.22303193 eV
energy without entropy = -496.22861494 energy(sigma->0) = -496.22489293
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9871
total energy-change (2. order) : 0.1067056E+03 (-0.5937622E+01)
number of electron 674.0000011 magnetization 61.6693460
augmentation part 201.3350791 magnetization 46.6582717
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.524379 electrons x Angstroem
Tr[quadrupol] -14254.827069
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008044 eV
added-field ion interaction 13.518434 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40535E+01 rms(broyden)= 0.40532E+01
rms(prec ) = 0.49503E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9069
1.8294 0.5831 0.3083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.16277249
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407457.32500613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.02946223
PAW double counting = 60491.53720168 -58864.01310892
entropy T*S EENTRO = -0.00851921
eigenvalues EBANDS = -2486.66964879
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.51742421 eV
energy without entropy = -389.50890501 energy(sigma->0) = -389.51458448
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10263
total energy-change (2. order) :-0.1363379E+03 (-0.5010326E+01)
number of electron 674.0000010 magnetization 59.4419066
augmentation part 196.8555175 magnetization 46.6162178
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -3.432833 electrons x Angstroem
Tr[quadrupol] -14248.149739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.344753 eV
added-field ion interaction -37.286608 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91520E+01 rms(broyden)= 0.91518E+01
rms(prec ) = 0.12728E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8397
2.1889 0.7350 0.3098 0.1250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.02102216
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407360.45275166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.94745505
PAW double counting = 61276.93214377 -59653.93096165
entropy T*S EENTRO = 0.00626096
eigenvalues EBANDS = -2663.14787410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -525.85528303 eV
energy without entropy = -525.86154400 energy(sigma->0) = -525.85737002
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10472
total energy-change (2. order) : 0.1370212E+03 (-0.3987722E+01)
number of electron 674.0000011 magnetization 57.9726138
augmentation part 201.4404320 magnetization 40.8614113
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.743580 electrons x Angstroem
Tr[quadrupol] -14255.633117
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016176 eV
added-field ion interaction 14.732284 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38919E+01 rms(broyden)= 0.38915E+01
rms(prec ) = 0.42690E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7540
2.2703 0.7483 0.3832 0.2607 0.1072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.36849206
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407496.66127375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.18663937
PAW double counting = 62342.21974276 -60729.00420189
entropy T*S EENTRO = 0.00235551
eigenvalues EBANDS = -2436.71528857
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.83411207 eV
energy without entropy = -388.83646758 energy(sigma->0) = -388.83489724
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9776
total energy-change (2. order) : 0.1513269E+02 (-0.7951212E+00)
number of electron 674.0000011 magnetization 57.2198219
augmentation part 201.3995847 magnetization 40.6291761
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.034053 electrons x Angstroem
Tr[quadrupol] -14254.963188
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction 0.065072 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18926E+01 rms(broyden)= 0.18925E+01
rms(prec ) = 0.20556E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7096
2.0061 0.7487 0.7487 0.3237 0.3237 0.1069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.71742135
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407501.09715644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.29076395
PAW double counting = 62638.32252683 -61026.32846558
entropy T*S EENTRO = -0.00771522
eigenvalues EBANDS = -2400.36821617
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.70141884 eV
energy without entropy = -373.69370362 energy(sigma->0) = -373.69884710
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10214
total energy-change (2. order) :-0.4567388E+01 (-0.5361190E+00)
number of electron 674.0000011 magnetization 56.2386523
augmentation part 201.0013756 magnetization 39.7992220
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.143638 electrons x Angstroem
Tr[quadrupol] -14253.936102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000604 eV
added-field ion interaction -1.131601 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14037E+01 rms(broyden)= 0.14036E+01
rms(prec ) = 0.15016E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6824
1.9593 0.8103 0.8103 0.4995 0.2953 0.2953 0.1071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.52017828
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407495.26344455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.03547192
PAW double counting = 62015.24465462 -60395.01609488
entropy T*S EENTRO = -0.00344802
eigenvalues EBANDS = -2414.55554697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.26880717 eV
energy without entropy = -378.26535915 energy(sigma->0) = -378.26765783
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10132
total energy-change (2. order) :-0.2675208E+01 (-0.1721208E+00)
number of electron 674.0000011 magnetization 54.0251273
augmentation part 200.8276573 magnetization 38.0924269
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.133120 electrons x Angstroem
Tr[quadrupol] -14254.458673
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000518 eV
added-field ion interaction -0.651558 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12172E+01 rms(broyden)= 0.12172E+01
rms(prec ) = 0.12818E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6954
2.0295 0.8603 0.8603 0.8092 0.3253 0.3253 0.1071 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.00030664
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407517.28890096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.76934123
PAW double counting = 61956.56884488 -60335.04455394
entropy T*S EENTRO = -0.00709478
eigenvalues EBANDS = -2394.71138063
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.94401513 eV
energy without entropy = -380.93692034 energy(sigma->0) = -380.94165020
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10175
total energy-change (2. order) :-0.2647654E+01 (-0.8080894E-01)
number of electron 674.0000011 magnetization 51.8467119
augmentation part 200.5681811 magnetization 35.9684942
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.099001 electrons x Angstroem
Tr[quadrupol] -14255.946344
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000287 eV
added-field ion interaction 0.106202 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10368E+01 rms(broyden)= 0.10368E+01
rms(prec ) = 0.10803E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7037
2.1114 0.9222 0.9222 0.9503 0.4722 0.1071 0.3050 0.3050 0.2376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.75829866
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407572.75201761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.56612959
PAW double counting = 62081.44749593 -60460.48441530
entropy T*S EENTRO = -0.00495455
eigenvalues EBANDS = -2339.89162784
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59166869 eV
energy without entropy = -383.58671414 energy(sigma->0) = -383.59001718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10288
total energy-change (2. order) :-0.2277215E+01 (-0.5698294E-01)
number of electron 674.0000011 magnetization 48.6614555
augmentation part 200.4315178 magnetization 32.7915429
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.080826 electrons x Angstroem
Tr[quadrupol] -14257.116462
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000191 eV
added-field ion interaction 0.569013 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86241E+00 rms(broyden)= 0.86239E+00
rms(prec ) = 0.90394E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6993
2.1408 1.0010 1.0010 0.8988 0.6989 0.1071 0.3046 0.3046 0.3215 0.2150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.22120555
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407611.26836916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.93608866
PAW double counting = 62137.90275422 -60517.38401884
entropy T*S EENTRO = -0.00485791
eigenvalues EBANDS = -2302.04110834
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.86888339 eV
energy without entropy = -385.86402547 energy(sigma->0) = -385.86726408
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11155
total energy-change (2. order) :-0.4562369E+01 (-0.1080155E+00)
number of electron 674.0000011 magnetization 44.6289665
augmentation part 200.2908670 magnetization 29.6743211
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.077619 electrons x Angstroem
Tr[quadrupol] -14258.087872
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000176 eV
added-field ion interaction 0.778019 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73674E+00 rms(broyden)= 0.73672E+00
rms(prec ) = 0.76884E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7463
1.9310 1.9310 1.0772 0.7003 0.7003 0.6486 0.1071 0.3132 0.3132 0.2742
0.2131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.43022627
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407644.09709912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.20824472
PAW double counting = 62068.10584328 -60447.22788711
entropy T*S EENTRO = -0.00702856
eigenvalues EBANDS = -2271.61297452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.43125262 eV
energy without entropy = -390.42422405 energy(sigma->0) = -390.42890976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11738
total energy-change (2. order) :-0.5123346E+01 (-0.1694828E+00)
number of electron 674.0000011 magnetization 39.4670810
augmentation part 200.1806255 magnetization 25.4748855
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.172858 electrons x Angstroem
Tr[quadrupol] -14258.514909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000874 eV
added-field ion interaction -5.487746 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70437E+00 rms(broyden)= 0.70435E+00
rms(prec ) = 0.74469E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8184
2.4971 2.4971 1.0158 0.7656 0.7656 0.7443 0.1071 0.3162 0.3162 0.3238
0.2598 0.2125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.16376293
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407667.18161699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.22433498
PAW double counting = 61876.76360529 -60254.50121478
entropy T*S EENTRO = -0.01170967
eigenvalues EBANDS = -2245.78118233
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.55459814 eV
energy without entropy = -395.54288847 energy(sigma->0) = -395.55069492
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12363
total energy-change (2. order) :-0.5698830E+01 (-0.2630403E+00)
number of electron 674.0000011 magnetization 36.9893283
augmentation part 200.1125190 magnetization 25.0081868
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.270912 electrons x Angstroem
Tr[quadrupol] -14258.820149
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002147 eV
added-field ion interaction -12.642155 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77324E+00 rms(broyden)= 0.77322E+00
rms(prec ) = 0.83949E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8120
2.6775 2.6775 0.9186 0.9186 0.7464 0.7464 0.1071 0.3516 0.3516 0.3279
0.2879 0.2364 0.2085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.00808092
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407680.13434287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.91962417
PAW double counting = 61654.82990201 -60030.76708780
entropy T*S EENTRO = -0.01715249
eigenvalues EBANDS = -2229.86187491
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.25342853 eV
energy without entropy = -401.23627604 energy(sigma->0) = -401.24771103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11058
total energy-change (2. order) :-0.1726845E+01 (-0.6284274E-01)
number of electron 674.0000011 magnetization 33.6126737
augmentation part 200.1065317 magnetization 22.5649918
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.288438 electrons x Angstroem
Tr[quadrupol] -14258.941916
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002434 eV
added-field ion interaction -15.181211 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68523E+00 rms(broyden)= 0.68523E+00
rms(prec ) = 0.74085E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8323
3.3786 2.4267 1.0556 1.0556 0.6801 0.6801 0.5270 0.4441 0.1071 0.3013
0.3013 0.2658 0.2147 0.2147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.46873796
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407682.25305613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.89223437
PAW double counting = 61618.98946501 -59994.65805901
entropy T*S EENTRO = -0.01902464
eigenvalues EBANDS = -2226.16999393
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.98027394 eV
energy without entropy = -402.96124930 energy(sigma->0) = -402.97393239
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11685
total energy-change (2. order) :-0.2767756E+01 (-0.1005528E+00)
number of electron 674.0000011 magnetization 26.9674895
augmentation part 200.0586174 magnetization 17.1901799
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.274792 electrons x Angstroem
Tr[quadrupol] -14259.187594
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002209 eV
added-field ion interaction -13.643106 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62042E+00 rms(broyden)= 0.62041E+00
rms(prec ) = 0.66514E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9682
5.2242 2.2098 1.2678 1.2678 0.7499 0.7499 0.7349 0.5863 0.1071 0.3119
0.3119 0.3331 0.2622 0.2117 0.1945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.00706808
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407679.72615184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.88454711
PAW double counting = 61617.74272833 -59993.53044453
entropy T*S EENTRO = -0.00629142
eigenvalues EBANDS = -2230.88890790
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.74802975 eV
energy without entropy = -405.74173833 energy(sigma->0) = -405.74593261
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13097
total energy-change (2. order) :-0.3958328E+01 (-0.2414853E+00)
number of electron 674.0000011 magnetization 21.8070156
augmentation part 200.0278561 magnetization 14.3021481
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.272734 electrons x Angstroem
Tr[quadrupol] -14259.396817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002176 eV
added-field ion interaction -13.540950 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51598E+00 rms(broyden)= 0.51596E+00
rms(prec ) = 0.55549E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1434
8.1629 2.1235 1.4484 1.4484 0.7838 0.7838 0.8503 0.5940 0.1071 0.3975
0.3157 0.3157 0.2915 0.2647 0.2106 0.1965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.10925711
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407666.35511743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.64797999
PAW double counting = 61630.91501443 -60007.46169160
entropy T*S EENTRO = -0.02182867
eigenvalues EBANDS = -2244.30939430
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.70635805 eV
energy without entropy = -409.68452937 energy(sigma->0) = -409.69908182
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12102
total energy-change (2. order) :-0.2726517E+01 (-0.1115243E+00)
number of electron 674.0000011 magnetization 20.2736129
augmentation part 200.0177264 magnetization 15.3949530
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.249424 electrons x Angstroem
Tr[quadrupol] -14259.404944
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001820 eV
added-field ion interaction -10.151065 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57753E+00 rms(broyden)= 0.57751E+00
rms(prec ) = 0.61520E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1063
8.4852 2.1369 1.4797 1.4797 0.7917 0.7917 0.8311 0.6010 0.4027 0.1071
0.3173 0.3173 0.2860 0.2674 0.2104 0.1971 0.1042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.49949818
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407644.60056247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.09808178
PAW double counting = 61622.83324277 -59999.99438089
entropy T*S EENTRO = -0.02594573
eigenvalues EBANDS = -2269.01223066
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.43287459 eV
energy without entropy = -412.40692886 energy(sigma->0) = -412.42422602
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10370
total energy-change (2. order) :-0.1453818E+01 (-0.9750931E-02)
number of electron 674.0000011 magnetization 20.2842796
augmentation part 200.0227823 magnetization 16.1470414
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.239368 electrons x Angstroem
Tr[quadrupol] -14259.263665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001676 eV
added-field ion interaction -9.027610 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56971E+00 rms(broyden)= 0.56971E+00
rms(prec ) = 0.60787E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0523
8.3609 2.1263 1.4702 1.4702 0.7887 0.7887 0.8369 0.5991 0.4097 0.1071
0.3181 0.3181 0.2858 0.2698 0.2091 0.2024 0.1857 0.1943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.62309670
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407634.14856938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.62329666
PAW double counting = 61605.04295710 -59982.25636568
entropy T*S EENTRO = -0.01972131
eigenvalues EBANDS = -2280.52080890
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.88669238 eV
energy without entropy = -413.86697107 energy(sigma->0) = -413.88011861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11071
total energy-change (2. order) :-0.2047157E+00 (-0.1923374E-02)
number of electron 674.0000011 magnetization 20.2591970
augmentation part 200.0263994 magnetization 16.1213547
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.239464 electrons x Angstroem
Tr[quadrupol] -14259.255601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001678 eV
added-field ion interaction -9.031235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56898E+00 rms(broyden)= 0.56898E+00
rms(prec ) = 0.60714E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9975
8.3673 2.1271 1.4710 1.4710 0.7888 0.7888 0.8364 0.5991 0.4095 0.1071
0.3181 0.3181 0.2857 0.2698 0.2093 0.2019 0.1847 0.1937 0.0048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.61947034
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407634.21685180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.41868502
PAW double counting = 61605.21062165 -59982.42776247
entropy T*S EENTRO = -0.01981595
eigenvalues EBANDS = -2280.44517735
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.09140812 eV
energy without entropy = -414.07159217 energy(sigma->0) = -414.08480280
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11388
total energy-change (2. order) :-0.1734390E-01 (-0.3613523E-03)
number of electron 674.0000011 magnetization 20.5080778
augmentation part 200.0264353 magnetization 16.3871171
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.238740 electrons x Angstroem
Tr[quadrupol] -14259.247678
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001667 eV
added-field ion interaction -9.003940 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56914E+00 rms(broyden)= 0.56914E+00
rms(prec ) = 0.60681E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9621
8.3471 2.1179 1.4672 1.4672 0.7890 0.7890 0.8414 0.5997 0.1910 0.1910
0.4107 0.3182 0.3182 0.1071 0.2865 0.2690 0.2102 0.1980 0.1621 0.1621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.64677547
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407633.88105861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.39823823
PAW double counting = 61604.35159362 -59981.56193312
entropy T*S EENTRO = -0.01966042
eigenvalues EBANDS = -2280.81212963
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.10875202 eV
energy without entropy = -414.08909161 energy(sigma->0) = -414.10219855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11287
total energy-change (2. order) : 0.1196736E+00 (-0.1200718E-02)
number of electron 674.0000011 magnetization 20.5628155
augmentation part 200.0376554 magnetization 16.2189139
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.247354 electrons x Angstroem
Tr[quadrupol] -14259.372720
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001790 eV
added-field ion interaction -9.328788 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55987E+00 rms(broyden)= 0.55987E+00
rms(prec ) = 0.59696E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9861
8.6013 2.0948 1.4384 1.4384 0.8639 0.7917 0.7917 0.5099 0.5099 0.5720
0.3728 0.3728 0.1071 0.3989 0.3167 0.3167 0.2769 0.2769 0.2504 0.2111
0.1959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.32180530
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407639.50577149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.55733295
PAW double counting = 61625.90703541 -60003.26012090
entropy T*S EENTRO = -0.02173622
eigenvalues EBANDS = -2274.75704592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.98907844 eV
energy without entropy = -413.96734222 energy(sigma->0) = -413.98183304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17046
total energy-change (2. order) : 0.1101525E+01 (-0.3518155E-01)
number of electron 674.0000011 magnetization 20.5373693
augmentation part 200.1171545 magnetization 15.5395684
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.288763 electrons x Angstroem
Tr[quadrupol] -14260.009845
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002439 eV
added-field ion interaction -10.028973 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58379E+00 rms(broyden)= 0.58379E+00
rms(prec ) = 0.60685E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9787
8.7956 2.0960 1.4399 1.4399 0.8591 0.7917 0.7917 0.6078 0.6078 0.5725
0.4509 0.4509 0.4126 0.1071 0.3180 0.3180 0.2838 0.2684 0.2568 0.2568
0.2109 0.1961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.62097029
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407664.22564784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.74223200
PAW double counting = 61698.25050547 -60076.08110200
entropy T*S EENTRO = -0.02707280
eigenvalues EBANDS = -2248.93686065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.88755310 eV
energy without entropy = -412.86048030 energy(sigma->0) = -412.87852884
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16427
total energy-change (2. order) : 0.1867338E+01 (-0.3490518E-01)
number of electron 674.0000011 magnetization 20.1399165
augmentation part 200.1918422 magnetization 14.7280609
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.329392 electrons x Angstroem
Tr[quadrupol] -14260.475481
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003174 eV
added-field ion interaction -11.440022 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65186E+00 rms(broyden)= 0.65185E+00
rms(prec ) = 0.67297E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9930
9.1718 2.1246 1.4558 1.4558 0.6729 0.6729 0.7823 0.7823 0.8263 0.6981
0.6981 0.5881 0.4275 0.1071 0.3206 0.3206 0.2860 0.2860 0.2913 0.2642
0.2109 0.1958 0.1997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.20918728
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407683.62643542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.47614960
PAW double counting = 61755.11915222 -60133.36319890
entropy T*S EENTRO = -0.02839707
eigenvalues EBANDS = -2227.57609478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.02021464 eV
energy without entropy = -410.99181757 energy(sigma->0) = -411.01074895
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16738
total energy-change (2. order) : 0.2217845E+01 (-0.6156686E-01)
number of electron 674.0000011 magnetization 19.0723234
augmentation part 200.2778847 magnetization 13.3777683
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.390265 electrons x Angstroem
Tr[quadrupol] -14261.049630
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004456 eV
added-field ion interaction -13.554182 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76513E+00 rms(broyden)= 0.76513E+00
rms(prec ) = 0.79060E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0244
9.8864 2.1866 1.4733 1.4733 1.0734 1.0734 0.6639 0.6639 0.7605 0.7605
0.7856 0.6029 0.4279 0.1071 0.3284 0.3284 0.3076 0.3076 0.2740 0.2740
0.2486 0.2110 0.1959 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.09374570
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407709.01653890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.36405753
PAW double counting = 61817.18835903 -60195.88197749
entropy T*S EENTRO = -0.02509765
eigenvalues EBANDS = -2199.29434035
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.80236970 eV
energy without entropy = -408.77727205 energy(sigma->0) = -408.79400382
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17343
total energy-change (2. order) : 0.3935323E+01 (-0.1740757E+00)
number of electron 674.0000011 magnetization 18.6432139
augmentation part 200.4093189 magnetization 12.6437900
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.501988 electrons x Angstroem
Tr[quadrupol] -14262.131341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007372 eV
added-field ion interaction -14.438950 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96901E+00 rms(broyden)= 0.96900E+00
rms(prec ) = 0.99516E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0216
10.0908 2.1911 1.4328 1.4328 1.3094 1.3094 0.6507 0.6507 0.7655 0.7655
0.8046 0.5877 0.3763 0.3763 0.4083 0.1071 0.3176 0.3176 0.2777 0.2777
0.2587 0.2587 0.2110 0.1961 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.20606156
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407757.87622566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.45001781
PAW double counting = 61913.12574727 -60292.41623746
entropy T*S EENTRO = -0.02353287
eigenvalues EBANDS = -2148.10229971
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.86704662 eV
energy without entropy = -404.84351375 energy(sigma->0) = -404.85920233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16586
total energy-change (2. order) : 0.2575883E+01 (-0.5984511E-01)
number of electron 674.0000011 magnetization 16.7396762
augmentation part 200.4320890 magnetization 10.4862354
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.565764 electrons x Angstroem
Tr[quadrupol] -14263.253135
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009364 eV
added-field ion interaction -11.209271 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10613E+01 rms(broyden)= 0.10613E+01
rms(prec ) = 0.10836E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0439
10.4518 2.1877 1.7500 1.7500 1.3554 1.3554 0.6400 0.6400 0.8373 0.7724
0.7724 0.5686 0.5099 0.5099 0.1071 0.3934 0.3163 0.3163 0.2819 0.2819
0.2883 0.2641 0.1960 0.2111 0.2201 0.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.43374787
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407795.79998637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.44495039
PAW double counting = 61962.39710107 -60341.81832048
entropy T*S EENTRO = -0.02255405
eigenvalues EBANDS = -2112.69552455
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.29116369 eV
energy without entropy = -402.26860963 energy(sigma->0) = -402.28364567
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17369
total energy-change (2. order) : 0.3907713E+01 (-0.1303853E+00)
number of electron 674.0000011 magnetization 14.4687124
augmentation part 200.4439926 magnetization 8.4066010
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.691142 electrons x Angstroem
Tr[quadrupol] -14265.113442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013975 eV
added-field ion interaction -5.444912 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11605E+01 rms(broyden)= 0.11605E+01
rms(prec ) = 0.11725E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1396
12.2299 2.3823 2.3823 2.1678 1.2588 1.2588 0.6369 0.6369 0.8002 0.8002
0.8593 0.6597 0.6597 0.6061 0.4347 0.1071 0.3218 0.3218 0.3112 0.3112
0.2970 0.2780 0.2571 0.1961 0.2110 0.2206 0.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.19349631
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407863.33186676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.33589240
PAW double counting = 62014.21586881 -60393.64917725
entropy T*S EENTRO = -0.01996151
eigenvalues EBANDS = -2049.89712532
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.38345088 eV
energy without entropy = -398.36348938 energy(sigma->0) = -398.37679705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17573
total energy-change (2. order) : 0.6166971E+01 (-0.1860733E+00)
number of electron 674.0000011 magnetization 12.8243704
augmentation part 200.5653840 magnetization 6.8431252
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.807092 electrons x Angstroem
Tr[quadrupol] -14266.931415
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019057 eV
added-field ion interaction -1.542262 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13986E+01 rms(broyden)= 0.13986E+01
rms(prec ) = 0.14117E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1635
13.3410 2.5583 2.5583 2.1633 1.2369 1.2369 0.6372 0.6372 0.8419 0.8419
0.8287 0.7012 0.7012 0.6217 0.4316 0.1071 0.3350 0.3350 0.3157 0.3157
0.2946 0.2761 0.2492 0.2492 0.2110 0.1960 0.1922 0.1635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.09106456
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407935.05236074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.95672352
PAW double counting = 62094.73558561 -60474.74746695
entropy T*S EENTRO = -0.01742533
eigenvalues EBANDS = -1979.95202317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.21648006 eV
energy without entropy = -392.19905473 energy(sigma->0) = -392.21067162
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16804
total energy-change (2. order) : 0.3434363E+01 (-0.5903904E-01)
number of electron 674.0000011 magnetization 10.8409941
augmentation part 200.6367785 magnetization 5.0600758
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.863465 electrons x Angstroem
Tr[quadrupol] -14268.487787
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021812 eV
added-field ion interaction 6.078782 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15263E+01 rms(broyden)= 0.15263E+01
rms(prec ) = 0.15392E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1974
14.6938 2.6833 2.6833 2.1637 1.2240 1.2240 0.9379 0.9379 0.6381 0.6381
0.7252 0.7252 0.7854 0.6180 0.4308 0.4308 0.1071 0.3769 0.3139 0.3139
0.2939 0.2797 0.2797 0.2617 0.1960 0.2112 0.2112 0.1639 0.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.70935345
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407971.66570494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.41221875
PAW double counting = 62139.64361119 -60520.13214647
entropy T*S EENTRO = -0.01664670
eigenvalues EBANDS = -1949.50222470
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.78211698 eV
energy without entropy = -388.76547028 energy(sigma->0) = -388.77656808
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15563
total energy-change (2. order) : 0.1409092E+01 (-0.1826085E-01)
number of electron 674.0000011 magnetization 7.3338026
augmentation part 200.6544808 magnetization 2.1254110
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.911129 electrons x Angstroem
Tr[quadrupol] -14269.235208
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024286 eV
added-field ion interaction 9.132805 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15866E+01 rms(broyden)= 0.15866E+01
rms(prec ) = 0.16000E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2641
17.0453 2.7362 2.7362 2.1620 1.2045 1.2045 1.0825 1.0825 0.6389 0.6389
0.7402 0.7402 0.8052 0.5755 0.5082 0.5082 0.4072 0.1071 0.3152 0.3152
0.3060 0.2949 0.2949 0.2695 0.2549 0.2110 0.1961 0.2222 0.1643 0.1565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.76090169
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407995.69528719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.32418526
PAW double counting = 62160.66460830 -60541.53113299
entropy T*S EENTRO = -0.00939094
eigenvalues EBANDS = -1927.65633182
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.37302527 eV
energy without entropy = -387.36363432 energy(sigma->0) = -387.36989495
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15141
total energy-change (2. order) :-0.4410394E+00 (-0.8777727E-02)
number of electron 674.0000011 magnetization 5.1545596
augmentation part 200.6319812 magnetization 0.9482651
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.943445 electrons x Angstroem
Tr[quadrupol] -14268.613469
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026040 eV
added-field ion interaction -7.432593 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16123E+01 rms(broyden)= 0.16123E+01
rms(prec ) = 0.16277E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2913
18.5824 2.6709 2.6709 2.1559 1.2166 1.2166 1.1289 1.1289 0.6393 0.6393
0.8867 0.7481 0.7481 0.5801 0.5801 0.5864 0.4468 0.1071 0.3228 0.3228
0.3125 0.3125 0.3000 0.2724 0.2569 0.2569 0.1961 0.2113 0.2113 0.1639
0.1566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.19375073
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -408013.48519842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.80755310
PAW double counting = 62156.46491654 -60537.67361016
entropy T*S EENTRO = 0.00269226
eigenvalues EBANDS = -1892.89359118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.81406470 eV
energy without entropy = -387.81675695 energy(sigma->0) = -387.81496211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16169
total energy-change (2. order) :-0.3952590E+01 (-0.4171940E-01)
number of electron 674.0000011 magnetization 3.8116770
augmentation part 200.5665150 magnetization 0.4117935
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.860740 electrons x Angstroem
Tr[quadrupol] -14267.738980
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021674 eV
added-field ion interaction -14.485408 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15030E+01 rms(broyden)= 0.15030E+01
rms(prec ) = 0.15156E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3000
19.5833 2.5353 2.5353 2.1229 1.4721 1.4721 0.6394 0.6394 0.9954 0.9954
0.9654 0.7642 0.7642 0.6404 0.6404 0.6075 0.1071 0.4184 0.3825 0.3825
0.3131 0.3131 0.3016 0.2801 0.2801 0.2623 0.2407 0.1961 0.2111 0.2190
0.1640 0.1559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.14530082
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407985.21136631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.69820427
PAW double counting = 62096.82667860 -60477.91564819
entropy T*S EENTRO = 0.00345589
eigenvalues EBANDS = -1915.08270207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.76665456 eV
energy without entropy = -391.77011045 energy(sigma->0) = -391.76780652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17297
total energy-change (2. order) :-0.5552050E+01 (-0.1152679E+00)
number of electron 674.0000011 magnetization 3.1215052
augmentation part 200.4640420 magnetization 0.5856853
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.749712 electrons x Angstroem
Tr[quadrupol] -14265.666886
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016443 eV
added-field ion interaction -21.564345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13052E+01 rms(broyden)= 0.13052E+01
rms(prec ) = 0.13165E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3029
20.4023 2.2243 2.2243 2.1168 1.8286 1.8286 0.6395 0.6395 0.9569 0.8778
0.8778 0.8398 0.8398 0.6934 0.6934 0.5985 0.4940 0.4940 0.3961 0.1071
0.3144 0.3144 0.2970 0.2970 0.3014 0.2723 0.2560 0.2334 0.1961 0.2105
0.2105 0.1640 0.1558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.07159472
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407924.66078072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.44283016
PAW double counting = 62016.78041025 -60397.67677820
entropy T*S EENTRO = 0.00183217
eigenvalues EBANDS = -1970.04723576
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.31870493 eV
energy without entropy = -397.32053710 energy(sigma->0) = -397.31931566
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16513
total energy-change (2. order) :-0.2934300E+01 (-0.4509266E-01)
number of electron 674.0000011 magnetization 2.1054015
augmentation part 200.4142338 magnetization 0.0659873
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.688993 electrons x Angstroem
Tr[quadrupol] -14264.779744
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013888 eV
added-field ion interaction -19.817869 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11870E+01 rms(broyden)= 0.11870E+01
rms(prec ) = 0.11974E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3272
21.4373 2.2433 2.2433 2.1235 2.0818 2.0818 0.6394 0.6394 0.9641 0.9641
0.9124 0.8095 0.8095 0.7375 0.7375 0.5948 0.5948 0.5367 0.4191 0.1071
0.3157 0.3157 0.3063 0.3063 0.2974 0.2815 0.2559 0.2450 0.1961 0.2109
0.2109 0.1848 0.1640 0.1559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.82062621
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407883.84670729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.16065299
PAW double counting = 61969.64865289 -60350.45310647
entropy T*S EENTRO = 0.00162477
eigenvalues EBANDS = -2013.35417053
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.25300500 eV
energy without entropy = -400.25462977 energy(sigma->0) = -400.25354659
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17291
total energy-change (2. order) :-0.4097451E+01 (-0.1069657E+00)
number of electron 674.0000011 magnetization 1.0057535
augmentation part 200.3733866 magnetization -0.3209365
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.596748 electrons x Angstroem
Tr[quadrupol] -14263.250291
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010418 eV
added-field ion interaction -17.164562 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10068E+01 rms(broyden)= 0.10068E+01
rms(prec ) = 0.10158E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3648
22.4574 2.7412 2.7412 2.1136 2.0557 2.0557 1.0357 1.0357 0.6394 0.6394
0.8703 0.8703 0.8350 0.7415 0.7415 0.6268 0.6268 0.5224 0.5224 0.1071
0.3353 0.3353 0.3117 0.3117 0.3026 0.3026 0.2865 0.2596 0.2378 0.1961
0.2111 0.2145 0.1557 0.1638 0.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.47740280
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407814.31889497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.91097790
PAW double counting = 61898.45279177 -60279.13673639
entropy T*S EENTRO = 0.00279898
eigenvalues EBANDS = -2086.50821830
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.35045577 eV
energy without entropy = -404.35325476 energy(sigma->0) = -404.35138877
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17634
total energy-change (2. order) :-0.5082304E+01 (-0.2591904E+00)
number of electron 674.0000011 magnetization 0.2114043
augmentation part 200.3193967 magnetization -0.2706472
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.450493 electrons x Angstroem
Tr[quadrupol] -14260.912531
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005937 eV
added-field ion interaction -12.957754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75557E+00 rms(broyden)= 0.75557E+00
rms(prec ) = 0.76258E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3717
23.0948 2.9873 2.9873 2.0603 2.0603 2.0303 1.0679 1.0679 0.6394 0.6394
0.9645 0.9645 0.7414 0.7414 0.7169 0.6582 0.6582 0.5254 0.5254 0.1071
0.3680 0.3680 0.3127 0.3127 0.3037 0.3037 0.2886 0.2886 0.2587 0.2366
0.1961 0.2112 0.2132 0.1639 0.1558 0.1612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.68869185
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407709.58491325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.88659525
PAW double counting = 61799.45750303 -60179.88196846
entropy T*S EENTRO = 0.00605512
eigenvalues EBANDS = -2196.77414588
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.43275990 eV
energy without entropy = -409.43881502 energy(sigma->0) = -409.43477827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17325
total energy-change (2. order) :-0.3238189E+01 (-0.2368243E+00)
number of electron 674.0000011 magnetization -0.2348934
augmentation part 200.2528247 magnetization -0.1750300
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.329872 electrons x Angstroem
Tr[quadrupol] -14259.119298
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003183 eV
added-field ion interaction -9.488264 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55755E+00 rms(broyden)= 0.55755E+00
rms(prec ) = 0.56319E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3558
23.3023 3.0192 3.0192 2.0842 2.0842 1.9498 1.0917 1.0917 0.6394 0.6394
0.9890 0.9890 0.7369 0.7369 0.6755 0.6140 0.6140 0.6068 0.6068 0.4329
0.4329 0.1071 0.3097 0.3097 0.3181 0.3181 0.2931 0.2931 0.2620 0.2620
0.2357 0.1961 0.2112 0.2140 0.1639 0.1558 0.1606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.16093625
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407630.73573026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.41510708
PAW double counting = 61729.68609529 -60109.83356124
entropy T*S EENTRO = 0.00555791
eigenvalues EBANDS = -2280.13877612
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.67094865 eV
energy without entropy = -412.67650656 energy(sigma->0) = -412.67280129
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15612
total energy-change (2. order) :-0.1188769E+01 (-0.5977120E-01)
number of electron 674.0000011 magnetization -0.1554769
augmentation part 200.2016487 magnetization 0.1312414
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.277390 electrons x Angstroem
Tr[quadrupol] -14258.522179
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002251 eV
added-field ion interaction -6.323446 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49648E+00 rms(broyden)= 0.49648E+00
rms(prec ) = 0.50171E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3439
23.2698 3.0981 3.0981 2.0518 2.0518 1.9390 1.1228 1.1228 0.6394 0.6394
0.9767 0.9767 0.7851 0.7851 0.7571 0.7571 0.6714 0.6279 0.6279 0.4689
0.4689 0.1071 0.3338 0.3338 0.3112 0.3112 0.3019 0.3019 0.2684 0.2684
0.2577 0.2370 0.1961 0.2112 0.2135 0.1639 0.1558 0.1608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.32668609
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407601.74669294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.51005215
PAW double counting = 61715.38543948 -60095.52182302
entropy T*S EENTRO = 0.00616717
eigenvalues EBANDS = -2312.58896863
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.85971725 eV
energy without entropy = -413.86588442 energy(sigma->0) = -413.86177297
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14181
total energy-change (2. order) :-0.6035484E+00 (-0.1209073E-01)
number of electron 674.0000011 magnetization 0.4897364
augmentation part 200.2121512 magnetization 0.7921266
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.234815 electrons x Angstroem
Tr[quadrupol] -14258.066089
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001613 eV
added-field ion interaction -4.652306 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46563E+00 rms(broyden)= 0.46563E+00
rms(prec ) = 0.47044E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3684
22.9635 3.6560 3.6560 2.0334 1.9796 1.9796 1.4128 1.4128 0.6394 0.6394
0.9833 0.9833 0.9677 0.9677 0.7614 0.7614 0.6638 0.6638 0.6308 0.5501
0.5501 0.1071 0.3860 0.3439 0.3115 0.3115 0.3109 0.3109 0.2926 0.2926
0.2591 0.2469 0.2371 0.1961 0.2112 0.2136 0.1639 0.1558 0.1607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.99846371
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407578.17977550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.87984792
PAW double counting = 61708.07149159 -60088.18444419
entropy T*S EENTRO = 0.00501520
eigenvalues EBANDS = -2337.82328680
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.46326563 eV
energy without entropy = -414.46828083 energy(sigma->0) = -414.46493737
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15897
total energy-change (2. order) :-0.1013856E+01 (-0.2072435E-01)
number of electron 674.0000011 magnetization 0.4944925
augmentation part 200.3262189 magnetization 0.7010105
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.126843 electrons x Angstroem
Tr[quadrupol] -14256.143108
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000471 eV
added-field ion interaction -1.377741 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30232E+00 rms(broyden)= 0.30231E+00
rms(prec ) = 0.30649E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3717
23.1175 3.6989 3.6989 2.3429 2.3429 1.9603 1.4255 1.4255 0.6394 0.6394
0.9856 0.9856 1.0453 1.0453 0.7573 0.7573 0.6576 0.6576 0.5864 0.5864
0.5666 0.4494 0.4082 0.1071 0.3106 0.3106 0.3170 0.3170 0.2998 0.2998
0.2824 0.2592 0.2443 0.2375 0.1961 0.2112 0.2136 0.1639 0.1558 0.1607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.27417111
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407494.76696500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.28571284
PAW double counting = 61660.01535728 -60039.82643038
entropy T*S EENTRO = 0.00291992
eigenvalues EBANDS = -2424.23130937
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.47712116 eV
energy without entropy = -415.48004108 energy(sigma->0) = -415.47809447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14344
total energy-change (2. order) :-0.7394378E+00 (-0.5026912E-02)
number of electron 674.0000011 magnetization 0.3312134
augmentation part 200.2765999 magnetization 0.5687370
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.071227 electrons x Angstroem
Tr[quadrupol] -14255.065890
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000148 eV
added-field ion interaction -3.111324 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18109E+00 rms(broyden)= 0.18109E+00
rms(prec ) = 0.18787E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3678
23.5680 3.5997 3.5997 2.4876 2.4876 1.9367 1.4495 1.4495 1.0967 1.0967
1.0089 1.0089 0.6394 0.6394 0.7554 0.7554 0.6633 0.6633 0.6049 0.6049
0.5994 0.4631 0.4631 0.1071 0.3620 0.3114 0.3114 0.3193 0.3068 0.3068
0.2888 0.2888 0.2589 0.2411 0.2369 0.1961 0.2112 0.2135 0.1639 0.1558
0.1607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.54091098
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407464.35858051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.32248980
PAW double counting = 61647.01005134 -60026.55980226
entropy T*S EENTRO = 0.00177601
eigenvalues EBANDS = -2452.94282676
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.21655896 eV
energy without entropy = -416.21833497 energy(sigma->0) = -416.21715096
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12306
total energy-change (2. order) :-0.5310156E+00 (-0.1911816E-02)
number of electron 674.0000011 magnetization 0.5349888
augmentation part 200.2232055 magnetization 0.8044524
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.047107 electrons x Angstroem
Tr[quadrupol] -14254.695902
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000065 eV
added-field ion interaction -2.760478 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12060E+00 rms(broyden)= 0.12060E+00
rms(prec ) = 0.12696E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3685
23.7807 3.6737 3.6737 2.5510 2.5510 1.8303 1.3836 1.3836 1.1372 1.1372
1.1495 1.1495 0.6394 0.6394 0.7797 0.7797 0.7312 0.7312 0.6501 0.6501
0.5854 0.5485 0.5485 0.1071 0.3914 0.3112 0.3112 0.3295 0.3295 0.3025
0.3025 0.2920 0.2770 0.2590 0.2413 0.2368 0.1961 0.2112 0.2136 0.1639
0.1558 0.1607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.89184061
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407454.99388045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.72735059
PAW double counting = 61643.70441156 -60023.04332031
entropy T*S EENTRO = 0.00146022
eigenvalues EBANDS = -2462.80485923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.74757457 eV
energy without entropy = -416.74903479 energy(sigma->0) = -416.74806131
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14180
total energy-change (2. order) :-0.3600349E+00 (-0.4933200E-02)
number of electron 674.0000011 magnetization 1.0125898
augmentation part 200.2345279 magnetization 1.2078329
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.010917 electrons x Angstroem
Tr[quadrupol] -14253.621621
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.704847 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84352E-01 rms(broyden)= 0.84348E-01
rms(prec ) = 0.87166E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3614
23.4272 3.7098 3.7098 2.7701 2.7701 1.8086 1.8086 1.4776 1.2554 1.2554
0.6394 0.6394 0.9899 0.9899 0.7803 0.7803 0.7124 0.7124 0.7027 0.7027
0.6093 0.6093 0.5334 0.4252 0.1071 0.3631 0.3112 0.3112 0.3235 0.3050
0.3050 0.3042 0.2826 0.2705 0.2591 0.1961 0.2404 0.2367 0.2112 0.2135
0.1639 0.1558 0.1607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.35722642
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407412.16212335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.09939929
PAW double counting = 61626.06212422 -60005.05853844
entropy T*S EENTRO = 0.00114046
eigenvalues EBANDS = -2509.17626054
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10760949 eV
energy without entropy = -417.10874995 energy(sigma->0) = -417.10798965
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12663
total energy-change (2. order) : 0.3183036E+00 (-0.2068100E-02)
number of electron 674.0000011 magnetization 1.2738176
augmentation part 200.2201769 magnetization 1.3342917
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.020449 electrons x Angstroem
Tr[quadrupol] -14252.934972
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 1.259305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13119E+00 rms(broyden)= 0.13119E+00
rms(prec ) = 0.13332E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3512
23.3372 3.6707 3.6707 2.8710 2.8710 1.9167 1.9167 1.3334 1.3334 1.4200
0.6394 0.6394 1.0061 1.0061 0.7771 0.7771 0.7155 0.7155 0.7312 0.7312
0.6038 0.5713 0.5713 0.4494 0.4494 0.1071 0.3779 0.3114 0.3114 0.3204
0.3085 0.3085 0.2913 0.2913 0.2646 0.2592 0.1961 0.2407 0.2367 0.2112
0.2136 0.1639 0.1558 0.1607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.91167548
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407388.23251506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.29108417
PAW double counting = 61627.05887523 -60005.83662069
entropy T*S EENTRO = -0.00005164
eigenvalues EBANDS = -2533.75117578
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78930587 eV
energy without entropy = -416.78925423 energy(sigma->0) = -416.78928865
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11012
total energy-change (2. order) : 0.8384039E-01 (-0.7117579E-03)
number of electron 674.0000011 magnetization 1.2397946
augmentation part 200.1898120 magnetization 1.2101299
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.004662 electrons x Angstroem
Tr[quadrupol] -14252.848110
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.287104 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12961E+00 rms(broyden)= 0.12961E+00
rms(prec ) = 0.13098E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3648
23.7584 3.5041 3.5041 2.2249 2.2249 2.0575 1.3639 1.3639 1.4867 0.6349
0.6349 1.0287 0.8824 0.8824 0.6407 0.6407 0.6231 0.6231 0.5796 0.5796
0.3688 0.3688 0.3878 0.3878 0.1558 0.1607 0.1639 0.3315 0.3128 0.3050
0.2822 0.2822 0.1956 0.2149 0.2149 0.2122 0.2551 0.2551 0.2604 0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.93948702
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407389.98025051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.42293917
PAW double counting = 61639.81954850 -60018.53752506
entropy T*S EENTRO = -0.00044428
eigenvalues EBANDS = -2531.13864275
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.70546547 eV
energy without entropy = -416.70502120 energy(sigma->0) = -416.70531738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12888
total energy-change (2. order) :-0.4952503E+00 (-0.3241932E-02)
number of electron 674.0000011 magnetization 0.8746113
augmentation part 200.1735700 magnetization 0.7908238
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.031700 electrons x Angstroem
Tr[quadrupol] -14253.213064
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction -1.952164 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49749E-01 rms(broyden)= 0.49746E-01
rms(prec ) = 0.54216E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3634
24.0437 3.4760 3.4760 2.1272 2.1272 2.0967 2.0967 1.3652 1.3652 0.6396
0.6396 1.0398 0.8831 0.8831 0.6452 0.6452 0.6790 0.6790 0.6124 0.6124
0.4223 0.4223 0.3871 0.3525 0.3525 0.1558 0.1606 0.1639 0.3396 0.1954
0.2091 0.2091 0.2123 0.3128 0.3021 0.2821 0.2821 0.2502 0.2565 0.2594
0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.70018940
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407409.28975635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.11635573
PAW double counting = 61660.72982651 -60039.59652303
entropy T*S EENTRO = -0.00028990
eigenvalues EBANDS = -2509.62994059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20071582 eV
energy without entropy = -417.20042591 energy(sigma->0) = -417.20061918
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11645
total energy-change (2. order) :-0.1924273E+00 (-0.9279203E-03)
number of electron 674.0000011 magnetization 0.5602311
augmentation part 200.1839954 magnetization 0.5196233
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.056863 electrons x Angstroem
Tr[quadrupol] -14253.258575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000095 eV
added-field ion interaction -3.332170 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39207E-01 rms(broyden)= 0.39206E-01
rms(prec ) = 0.40105E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3643
24.1467 3.4904 3.4904 2.2880 2.2880 2.1705 2.1705 1.3969 1.3969 0.6391
0.6391 0.8855 0.8855 0.9782 0.9782 0.6299 0.6299 0.6457 0.6457 0.5907
0.5907 0.4300 0.4300 0.3786 0.3786 0.1558 0.1608 0.1639 0.1737 0.1963
0.2107 0.2132 0.3285 0.3160 0.3160 0.2907 0.2907 0.2960 0.2584 0.2584
0.2365 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.32011881
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407413.64760188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.98612984
PAW double counting = 61670.31088430 -60049.32390594
entropy T*S EENTRO = -0.00034920
eigenvalues EBANDS = -2503.80784149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39314312 eV
energy without entropy = -417.39279392 energy(sigma->0) = -417.39302672
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11166
total energy-change (2. order) :-0.1733257E-01 (-0.6325162E-03)
number of electron 674.0000011 magnetization 0.4373164
augmentation part 200.1919167 magnetization 0.4260330
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.069316 electrons x Angstroem
Tr[quadrupol] -14253.027717
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000141 eV
added-field ion interaction -3.855109 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54377E-01 rms(broyden)= 0.54377E-01
rms(prec ) = 0.56097E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3632
24.0751 3.4653 3.4653 3.2216 2.1053 2.1053 2.1369 1.3833 1.3833 0.6430
0.6430 1.1159 1.1159 0.8813 0.8813 0.6830 0.6830 0.6302 0.6302 0.6105
0.6105 0.4288 0.4288 0.4394 0.3881 0.1558 0.1639 0.1607 0.1782 0.3387
0.3387 0.3176 0.3176 0.2903 0.2903 0.2926 0.1965 0.2110 0.2132 0.2582
0.2582 0.2363 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.79713400
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407407.06308767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97145004
PAW double counting = 61673.42305223 -60052.48461917
entropy T*S EENTRO = -0.00012858
eigenvalues EBANDS = -2509.82369897
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41047569 eV
energy without entropy = -417.41034711 energy(sigma->0) = -417.41043283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11658
total energy-change (2. order) :-0.4516299E-01 (-0.8505380E-03)
number of electron 674.0000011 magnetization 0.3424299
augmentation part 200.2011248 magnetization 0.3182748
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.068969 electrons x Angstroem
Tr[quadrupol] -14252.569871
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000139 eV
added-field ion interaction -3.630003 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44182E-01 rms(broyden)= 0.44182E-01
rms(prec ) = 0.44872E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3875
23.9686 5.0125 3.4541 3.4541 2.1177 2.1177 2.0306 1.3682 1.3682 0.6421
0.6421 1.2065 1.2065 0.8891 0.8891 0.8762 0.6318 0.6318 0.6701 0.6701
0.5848 0.5848 0.4341 0.4341 0.3788 0.3788 0.1558 0.1608 0.1639 0.1732
0.1966 0.3240 0.3240 0.3231 0.2109 0.2132 0.3030 0.2867 0.2867 0.2891
0.2362 0.2437 0.2582 0.2582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.02224134
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407391.17261268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.87277882
PAW double counting = 61673.03509272 -60052.05172849
entropy T*S EENTRO = -0.00036950
eigenvalues EBANDS = -2525.93046333
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45563868 eV
energy without entropy = -417.45526917 energy(sigma->0) = -417.45551551
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11790
total energy-change (2. order) :-0.6925051E-01 (-0.7106479E-03)
number of electron 674.0000011 magnetization 0.1408048
augmentation part 200.2119061 magnetization 0.1078530
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.068178 electrons x Angstroem
Tr[quadrupol] -14252.170111
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000136 eV
added-field ion interaction -3.384946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33166E-01 rms(broyden)= 0.33165E-01
rms(prec ) = 0.34885E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4015
21.7935 5.9374 3.2171 3.2171 2.0220 2.0220 1.8818 1.2613 1.2613 0.6669
0.6669 0.9644 0.9644 0.7855 0.7855 0.7843 0.7843 0.6053 0.6053 0.4586
0.4001 0.4001 0.4241 0.3504 0.1490 0.1558 0.1639 0.1606 0.1950 0.2090
0.3289 0.2881 0.2881 0.2986 0.2938 0.2355 0.2428 0.2735 0.2582 0.2582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.26730157
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407376.47627744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.74190370
PAW double counting = 61672.03474696 -60051.01308781
entropy T*S EENTRO = -0.00004087
eigenvalues EBANDS = -2540.84885773
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52488919 eV
energy without entropy = -417.52484832 energy(sigma->0) = -417.52487557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11360
total energy-change (2. order) :-0.6539590E-01 (-0.3658273E-03)
number of electron 674.0000011 magnetization -0.0333305
augmentation part 200.2220372 magnetization -0.0323912
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.072418 electrons x Angstroem
Tr[quadrupol] -14251.912409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000153 eV
added-field ion interaction -3.379417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18988E-01 rms(broyden)= 0.18988E-01
rms(prec ) = 0.19786E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4418
22.0617 7.6992 3.2469 3.2469 1.9689 1.9689 2.0077 0.6666 0.6666 1.2607
1.2607 1.0602 1.0074 1.0074 0.7864 0.7864 0.7628 0.7628 0.5841 0.5841
0.4751 0.3871 0.3871 0.3699 0.1452 0.1558 0.1607 0.1639 0.3409 0.1951
0.2091 0.2881 0.2881 0.3091 0.2982 0.2939 0.2359 0.2416 0.2571 0.2571
0.2578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.27281268
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407366.78461848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63017981
PAW double counting = 61667.98644085 -60046.94540257
entropy T*S EENTRO = -0.00002787
eigenvalues EBANDS = -2550.51909195
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59028509 eV
energy without entropy = -417.59025722 energy(sigma->0) = -417.59027580
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10841
total energy-change (2. order) :-0.7834071E-01 (-0.1362463E-03)
number of electron 674.0000011 magnetization -0.0487754
augmentation part 200.2166991 magnetization -0.0166881
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.081093 electrons x Angstroem
Tr[quadrupol] -14251.823097
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000192 eV
added-field ion interaction -3.542282 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12961E-01 rms(broyden)= 0.12961E-01
rms(prec ) = 0.14518E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4573
22.1295 8.8546 3.2568 3.2568 2.1993 1.9795 1.9795 1.2603 1.2603 1.3346
0.6688 0.6688 0.9413 0.9413 0.7971 0.7971 0.7691 0.7691 0.5957 0.5957
0.4873 0.4405 0.3843 0.3843 0.3709 0.1439 0.1557 0.1607 0.1639 0.3393
0.1952 0.2090 0.2920 0.2920 0.3115 0.2982 0.2805 0.2579 0.2579 0.2506
0.2360 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.10990918
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407364.09233947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.54705982
PAW double counting = 61665.82261995 -60044.76085648
entropy T*S EENTRO = -0.00005122
eigenvalues EBANDS = -2553.06439002
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66862580 eV
energy without entropy = -417.66857458 energy(sigma->0) = -417.66860873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10544
total energy-change (2. order) :-0.3978441E-01 (-0.7349813E-04)
number of electron 674.0000011 magnetization 0.0191034
augmentation part 200.2078120 magnetization 0.0523139
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.086145 electrons x Angstroem
Tr[quadrupol] -14251.802391
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000217 eV
added-field ion interaction -3.505933 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10016E-01 rms(broyden)= 0.10016E-01
rms(prec ) = 0.11157E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4839
22.0812 10.4144 3.2361 3.2361 2.2731 2.0606 2.0606 1.5329 1.2672 1.2672
0.6719 0.6719 1.0049 0.8809 0.8809 0.7961 0.7961 0.7178 0.7178 0.5921
0.5921 0.4856 0.3841 0.3841 0.1422 0.3883 0.1557 0.1607 0.1639 0.1952
0.3500 0.2090 0.3283 0.2863 0.2863 0.3026 0.3026 0.2890 0.2357 0.2415
0.2491 0.2585 0.2569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.14623301
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407363.59315266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50883051
PAW double counting = 61663.79438486 -60042.69479088
entropy T*S EENTRO = -0.00006029
eigenvalues EBANDS = -2553.63927719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70841021 eV
energy without entropy = -417.70834991 energy(sigma->0) = -417.70839011
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10548
total energy-change (2. order) :-0.1969102E-01 (-0.5924275E-04)
number of electron 674.0000011 magnetization 0.0222671
augmentation part 200.1957264 magnetization 0.0342868
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.093470 electrons x Angstroem
Tr[quadrupol] -14251.845160
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000256 eV
added-field ion interaction -3.525161 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13424E-01 rms(broyden)= 0.13424E-01
rms(prec ) = 0.14441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4747
22.1230 10.8836 3.1861 3.1861 2.3523 2.0245 2.0245 1.5767 1.2749 1.2749
0.6796 0.6796 1.0154 0.9275 0.9275 0.7965 0.7965 0.7119 0.7119 0.5989
0.5989 0.5145 0.5025 0.3810 0.3810 0.1409 0.3718 0.1557 0.1607 0.1639
0.1951 0.3379 0.2092 0.3242 0.2835 0.2835 0.3102 0.2987 0.2805 0.2593
0.2562 0.2357 0.2474 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.12696666
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407365.69036592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50506114
PAW double counting = 61663.94216650 -60042.81458820
entropy T*S EENTRO = -0.00018688
eigenvalues EBANDS = -2551.56657697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72810123 eV
energy without entropy = -417.72791435 energy(sigma->0) = -417.72803893
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9739
total energy-change (2. order) :-0.4041838E-02 (-0.1012549E-04)
number of electron 674.0000011 magnetization -0.0130445
augmentation part 200.1991128 magnetization -0.0044562
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.095400 electrons x Angstroem
Tr[quadrupol] -14251.850794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000266 eV
added-field ion interaction -3.313300 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13167E-01 rms(broyden)= 0.13167E-01
rms(prec ) = 0.13665E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0859
11.1699 3.4472 2.6961 2.6961 2.5231 1.8986 1.8986 0.7853 0.7853 1.3002
1.3002 1.1785 1.1785 0.8838 0.8232 0.8232 0.5878 0.5878 0.5791 0.5731
0.5731 0.4485 0.4025 0.1366 0.3729 0.1557 0.1640 0.1607 0.3451 0.3040
0.3040 0.2895 0.2895 0.3014 0.2135 0.2817 0.2576 0.2354 0.2400 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.33881718
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407365.15849184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49713191
PAW double counting = 61662.58529686 -60041.46203817
entropy T*S EENTRO = -0.00014339
eigenvalues EBANDS = -2552.30213805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73214306 eV
energy without entropy = -417.73199967 energy(sigma->0) = -417.73209527
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9846
total energy-change (2. order) :-0.3793230E-02 (-0.8954171E-05)
number of electron 674.0000011 magnetization -0.0224843
augmentation part 200.2036431 magnetization -0.0097416
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.098721 electrons x Angstroem
Tr[quadrupol] -14251.879579
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000285 eV
added-field ion interaction -3.134109 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93088E-02 rms(broyden)= 0.93088E-02
rms(prec ) = 0.98271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0850
11.3060 2.7248 2.7248 3.2081 3.0144 1.8712 1.8712 0.7818 0.7818 1.2988
1.2988 1.2121 1.1822 1.1822 0.7841 0.7841 0.6243 0.5865 0.5865 0.5538
0.5538 0.5234 0.4271 0.3672 0.3672 0.1366 0.1556 0.1640 0.1607 0.3269
0.3269 0.2841 0.2841 0.3040 0.2943 0.2103 0.2584 0.2335 0.2393 0.2475
0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.51798932
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407365.50332292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49492929
PAW double counting = 61662.35345627 -60041.25155712
entropy T*S EENTRO = -0.00017796
eigenvalues EBANDS = -2552.11667561
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73593629 eV
energy without entropy = -417.73575833 energy(sigma->0) = -417.73587697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8235
total energy-change (2. order) :-0.1741863E-02 (-0.4034848E-05)
number of electron 674.0000011 magnetization 0.0072134
augmentation part 200.2050930 magnetization 0.0215049
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.100918 electrons x Angstroem
Tr[quadrupol] -14251.898441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000298 eV
added-field ion interaction -2.902748 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10691E-01 rms(broyden)= 0.10691E-01
rms(prec ) = 0.11066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0875
11.5187 2.7182 2.7182 3.2262 2.9682 1.9060 1.9060 1.6506 0.7935 0.7935
1.3191 1.3191 1.1787 1.1787 0.7763 0.7763 0.6136 0.6136 0.5843 0.5843
0.5768 0.5768 0.4337 0.4337 0.3789 0.1366 0.1557 0.1640 0.1607 0.3470
0.1923 0.3250 0.2837 0.2837 0.3031 0.3000 0.2822 0.2180 0.2582 0.2360
0.2416 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.74933759
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407365.55619410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49239271
PAW double counting = 61661.21518058 -60040.11435521
entropy T*S EENTRO = -0.00010467
eigenvalues EBANDS = -2552.29335749
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73767816 eV
energy without entropy = -417.73757349 energy(sigma->0) = -417.73764327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8350
total energy-change (2. order) :-0.1743510E-02 (-0.4687687E-05)
number of electron 674.0000011 magnetization 0.0214441
augmentation part 200.2032425 magnetization 0.0257183
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.104468 electrons x Angstroem
Tr[quadrupol] -14251.953136
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000319 eV
added-field ion interaction -2.693171 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84404E-02 rms(broyden)= 0.84404E-02
rms(prec ) = 0.85905E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0907
11.5816 3.3428 2.7908 2.7908 2.8649 2.1567 1.9069 1.9069 0.7618 0.7618
1.3133 1.3133 1.1417 1.1417 0.7797 0.7797 0.7861 0.6148 0.6148 0.5915
0.5915 0.5402 0.5402 0.4546 0.3791 0.1374 0.1557 0.1606 0.1640 0.1795
0.3558 0.3350 0.2921 0.2921 0.3052 0.2983 0.2983 0.2831 0.2182 0.2579
0.2357 0.2432 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.95889290
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407367.24172821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50098031
PAW double counting = 61661.89167668 -60040.79566192
entropy T*S EENTRO = -0.00017312
eigenvalues EBANDS = -2550.82283075
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73942167 eV
energy without entropy = -417.73924855 energy(sigma->0) = -417.73936396
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9214
total energy-change (2. order) :-0.1242975E-02 (-0.1066803E-04)
number of electron 674.0000011 magnetization 0.0220298
augmentation part 200.2009249 magnetization 0.0198728
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.108318 electrons x Angstroem
Tr[quadrupol] -14252.036496
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000343 eV
added-field ion interaction -2.146056 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44583E-02 rms(broyden)= 0.44581E-02
rms(prec ) = 0.46339E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0875
11.6736 3.1973 3.1973 2.7568 2.7568 2.3197 1.9208 1.9208 0.7721 0.7721
1.3027 1.3027 1.1886 1.1886 0.9048 0.7742 0.7742 0.6076 0.6076 0.6078
0.6078 0.5499 0.5499 0.4710 0.3851 0.1388 0.1557 0.1606 0.1640 0.1721
0.3526 0.3507 0.2170 0.2999 0.2999 0.2988 0.2988 0.3046 0.2836 0.2670
0.2578 0.2363 0.2412 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.50598358
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407369.40224578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51296472
PAW double counting = 61663.16012194 -60042.07387938
entropy T*S EENTRO = -0.00016334
eigenvalues EBANDS = -2549.21286883
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74066464 eV
energy without entropy = -417.74050131 energy(sigma->0) = -417.74061020
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7327
total energy-change (2. order) :-0.6114620E-03 (-0.2797962E-05)
number of electron 674.0000011 magnetization 0.0056703
augmentation part 200.2024390 magnetization 0.0020719
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.111066 electrons x Angstroem
Tr[quadrupol] -14251.848042
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000361 eV
added-field ion interaction -6.177087 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23298E-02 rms(broyden)= 0.23296E-02
rms(prec ) = 0.26040E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0507
11.5441 2.8709 2.3017 2.3017 2.1697 1.8956 1.8956 1.3883 1.3883 1.1372
1.1372 0.9705 0.8255 0.8255 0.6630 0.6630 0.5721 0.5721 0.6625 0.6625
0.6180 0.4858 0.3731 0.3592 0.1410 0.3397 0.1558 0.1606 0.1639 0.1721
0.1941 0.3094 0.2979 0.2979 0.2839 0.2585 0.2518 0.2378 0.2378 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.47493564
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407370.04087884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51498325
PAW double counting = 61663.41826528 -60042.34211091
entropy T*S EENTRO = -0.00016828
eigenvalues EBANDS = -2544.53572469
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74127611 eV
energy without entropy = -417.74110783 energy(sigma->0) = -417.74122001
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6847
total energy-change (2. order) :-0.5673192E-03 (-0.1661433E-05)
number of electron 674.0000011 magnetization -0.0097138
augmentation part 200.2036189 magnetization -0.0101292
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.113737 electrons x Angstroem
Tr[quadrupol] -14251.774458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000378 eV
added-field ion interaction -8.022366 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18869E-02 rms(broyden)= 0.18867E-02
rms(prec ) = 0.25122E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0516
11.5936 2.7424 2.7424 2.3656 2.3656 1.7580 1.7580 1.3412 1.3412 1.1996
1.1996 1.2320 0.8782 0.8782 0.6665 0.6665 0.6916 0.5781 0.5781 0.6311
0.6056 0.4862 0.4183 0.1369 0.3668 0.1558 0.1608 0.1639 0.1706 0.1931
0.3459 0.3300 0.3047 0.2986 0.2907 0.2239 0.2739 0.2366 0.2413 0.2490
0.2576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.62963907
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407370.52564637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51555715
PAW double counting = 61663.43252495 -60042.36386971
entropy T*S EENTRO = -0.00016066
eigenvalues EBANDS = -2542.19931029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74184342 eV
energy without entropy = -417.74168276 energy(sigma->0) = -417.74178987
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6496
total energy-change (2. order) :-0.5273222E-03 (-0.6334061E-06)
number of electron 674.0000011 magnetization -0.0058408
augmentation part 200.2041023 magnetization -0.0027007
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.114223 electrons x Angstroem
Tr[quadrupol] -14251.765934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000382 eV
added-field ion interaction -8.397433 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77331E-03 rms(broyden)= 0.77280E-03
rms(prec ) = 0.85437E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0541
11.6024 3.0929 2.3815 2.3815 2.6335 1.9484 1.9484 1.2777 1.2777 1.4277
1.1914 1.1914 0.8642 0.8642 0.6694 0.6694 0.7135 0.5805 0.5805 0.6181
0.6014 0.5223 0.4899 0.0991 0.4079 0.1557 0.1639 0.1608 0.1706 0.1931
0.3600 0.3456 0.3267 0.3047 0.2991 0.2884 0.2251 0.2369 0.2413 0.2608
0.2486 0.2559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.25456854
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407370.78975279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51517749
PAW double counting = 61663.12300821 -60042.05598062
entropy T*S EENTRO = -0.00015537
eigenvalues EBANDS = -2541.55865864
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74237075 eV
energy without entropy = -417.74221538 energy(sigma->0) = -417.74231896
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5759
total energy-change (2. order) :-0.2495890E-03 (-0.2507528E-06)
number of electron 674.0000011 magnetization -0.0000557
augmentation part 200.2038273 magnetization 0.0021441
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.114487 electrons x Angstroem
Tr[quadrupol] -14251.771653
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000383 eV
added-field ion interaction -8.416876 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62137E-03 rms(broyden)= 0.62092E-03
rms(prec ) = 0.78325E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0506
11.6011 3.3236 2.3829 2.3829 2.5980 1.9208 1.9208 1.3045 1.3045 1.3950
1.2793 1.2793 0.8597 0.8251 0.7277 0.7277 0.7366 0.6149 0.6149 0.6262
0.5863 0.5863 0.4866 0.1029 0.4112 0.1557 0.1609 0.1639 0.1704 0.1899
0.3658 0.3417 0.3313 0.3313 0.3106 0.2999 0.2889 0.2231 0.2369 0.2413
0.2490 0.2607 0.2563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.23512338
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407371.05460075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51572922
PAW double counting = 61663.14040914 -60042.07260185
entropy T*S EENTRO = -0.00015535
eigenvalues EBANDS = -2541.27594657
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74262034 eV
energy without entropy = -417.74246499 energy(sigma->0) = -417.74256855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5352
total energy-change (2. order) :-0.1734682E-03 (-0.2019680E-06)
number of electron 674.0000011 magnetization -0.0008601
augmentation part 200.2033168 magnetization -0.0001599
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.114518 electrons x Angstroem
Tr[quadrupol] -14251.792686
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000384 eV
added-field ion interaction -8.077414 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50369E-03 rms(broyden)= 0.50316E-03
rms(prec ) = 0.66393E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0567
11.6071 3.4576 2.4092 2.4092 2.6319 1.9726 1.9726 1.5465 1.5465 1.3080
1.3080 1.2999 0.8755 0.8066 0.7436 0.7436 0.6953 0.6953 0.6206 0.6206
0.6442 0.6153 0.1020 0.4877 0.4521 0.3969 0.1558 0.1608 0.1639 0.1706
0.1865 0.3598 0.3453 0.3261 0.3066 0.3066 0.2995 0.2889 0.2145 0.2375
0.2413 0.2604 0.2485 0.2558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.57458563
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407371.30103090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51683790
PAW double counting = 61663.21337041 -60042.14446667
entropy T*S EENTRO = -0.00015780
eigenvalues EBANDS = -2541.37135481
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74279380 eV
energy without entropy = -417.74263600 energy(sigma->0) = -417.74274120
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4406
total energy-change (2. order) :-0.2183968E-03 (-0.1233672E-06)
number of electron 674.0000011 magnetization -0.0016582
augmentation part 200.2032250 magnetization -0.0006721
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.114277 electrons x Angstroem
Tr[quadrupol] -14251.812038
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000382 eV
added-field ion interaction -7.719487 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51214E-03 rms(broyden)= 0.51163E-03
rms(prec ) = 0.69917E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0660
10.9429 3.9982 3.2802 2.0619 2.0619 1.9474 1.9474 1.4336 1.1302 1.1302
1.0501 0.9850 0.7826 0.6953 0.6953 0.7198 0.6189 0.6189 0.6213 0.1064
0.5129 0.4443 0.4443 0.1560 0.1607 0.1701 0.1893 0.3714 0.2051 0.3554
0.3472 0.3236 0.2374 0.2434 0.2480 0.2609 0.2571 0.3076 0.2843 0.2926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.93251402
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407371.45949275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51705543
PAW double counting = 61663.17905629 -60042.11003177
entropy T*S EENTRO = -0.00015889
eigenvalues EBANDS = -2541.57137696
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74301220 eV
energy without entropy = -417.74285331 energy(sigma->0) = -417.74295924
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4226
total energy-change (2. order) :-0.1535719E-03 (-0.9678129E-07)
number of electron 674.0000011 magnetization -0.0009101
augmentation part 200.2031086 magnetization 0.0001715
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.114181 electrons x Angstroem
Tr[quadrupol] -14251.830045
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000381 eV
added-field ion interaction -7.372316 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36048E-03 rms(broyden)= 0.35974E-03
rms(prec ) = 0.42758E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0619
10.9438 4.2790 3.3489 2.0673 2.0673 2.0043 1.9289 1.4316 1.1275 1.1275
1.0585 1.0220 0.8131 0.7070 0.7070 0.6987 0.6223 0.6223 0.6262 0.5476
0.1030 0.4574 0.4574 0.3871 0.1560 0.1607 0.1702 0.1887 0.1975 0.3655
0.3552 0.3444 0.3176 0.3095 0.2925 0.2778 0.2381 0.2435 0.2599 0.2555
0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.27968567
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407371.58790404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51730138
PAW double counting = 61663.17941231 -60042.11040036
entropy T*S EENTRO = -0.00015963
eigenvalues EBANDS = -2541.79052354
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74316577 eV
energy without entropy = -417.74300614 energy(sigma->0) = -417.74311256
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3101
total energy-change (2. order) :-0.6978973E-04 (-0.3840202E-07)
number of electron 674.0000011 magnetization -0.0021860
augmentation part 200.2032072 magnetization -0.0013734
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.113912 electrons x Angstroem
Tr[quadrupol] -14251.846971
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000380 eV
added-field ion interaction -7.015090 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35548E-03 rms(broyden)= 0.35475E-03
rms(prec ) = 0.46118E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0626
10.9443 4.3172 3.3812 2.4586 2.1101 2.1101 1.7641 1.4412 1.1260 1.1260
1.2019 1.0447 0.8551 0.7238 0.7238 0.6671 0.6671 0.6733 0.6069 0.6069
0.1061 0.4736 0.4411 0.4411 0.1560 0.1607 0.1699 0.1912 0.1867 0.3721
0.3554 0.3495 0.2103 0.3240 0.2424 0.2424 0.2476 0.2615 0.2583 0.3061
0.2883 0.2968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.63691325
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407371.61431066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51703164
PAW double counting = 61663.13402418 -60042.06506141
entropy T*S EENTRO = -0.00015950
eigenvalues EBANDS = -2542.12109551
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74323556 eV
energy without entropy = -417.74307606 energy(sigma->0) = -417.74318240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3975
total energy-change (2. order) :-0.6882799E-04 (-0.8199745E-07)
number of electron 674.0000011 magnetization -0.0016783
augmentation part 200.2034395 magnetization -0.0005273
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.113461 electrons x Angstroem
Tr[quadrupol] -14251.862089
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000377 eV
added-field ion interaction -6.648757 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22551E-03 rms(broyden)= 0.22434E-03
rms(prec ) = 0.25657E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0706
10.9442 4.4185 3.5630 2.6429 2.1019 2.1019 1.6192 1.6192 1.4486 1.1415
1.1415 1.0275 0.9679 0.6801 0.6801 0.7491 0.7491 0.6753 0.6062 0.6062
0.5630 0.1047 0.4540 0.4540 0.4116 0.1559 0.1607 0.1692 0.1716 0.1909
0.1971 0.3516 0.3516 0.3553 0.3259 0.3093 0.2927 0.2812 0.2614 0.2590
0.2402 0.2431 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.00324918
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407371.60104044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51653463
PAW double counting = 61663.06519900 -60041.99644220
entropy T*S EENTRO = -0.00015770
eigenvalues EBANDS = -2542.50006929
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74330439 eV
energy without entropy = -417.74314669 energy(sigma->0) = -417.74325182
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3446
total energy-change (2. order) :-0.6317824E-04 (-0.4895564E-07)
number of electron 674.0000011 magnetization -0.0007591
augmentation part 200.2034513 magnetization 0.0001057
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.113125 electrons x Angstroem
Tr[quadrupol] -14251.879036
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000374 eV
added-field ion interaction -6.291599 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21484E-03 rms(broyden)= 0.21362E-03
rms(prec ) = 0.26798E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0838
10.9449 4.7590 3.6605 2.7993 2.1712 2.1712 1.6447 1.6447 1.4941 1.1511
1.1511 1.1807 0.9828 0.8011 0.6844 0.6844 0.7314 0.7314 0.6201 0.6201
0.6133 0.4976 0.4976 0.1037 0.4193 0.1560 0.1606 0.1696 0.1723 0.1908
0.1966 0.3548 0.3548 0.3619 0.3532 0.3240 0.3085 0.2927 0.2797 0.2597
0.2597 0.2400 0.2430 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.36040945
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407371.66796091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51659836
PAW double counting = 61663.06895581 -60042.00007147
entropy T*S EENTRO = -0.00015755
eigenvalues EBANDS = -2542.79056369
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74336757 eV
energy without entropy = -417.74321002 energy(sigma->0) = -417.74331505
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3940834E-04 (-0.3394982E-07)
number of electron 674.0000011 magnetization 0.0014975
augmentation part 200.2033321 magnetization 0.0020401
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.112876 electrons x Angstroem
Tr[quadrupol] -14251.896382
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000373 eV
added-field ion interaction -5.940955 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19179E-03 rms(broyden)= 0.19042E-03
rms(prec ) = 0.23040E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0847
10.5869 5.1480 3.4003 2.1488 1.7116 1.7116 1.5276 1.5276 1.2326 1.1450
0.8207 0.8207 0.9933 0.8497 0.7953 0.7953 0.6624 0.6402 0.6402 0.5861
0.0884 0.5097 0.4375 0.4375 0.1600 0.1698 0.1723 0.3671 0.3601 0.1884
0.3357 0.3185 0.2974 0.2974 0.2301 0.2696 0.2602 0.2470 0.2470 0.2516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.71105573
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407371.74956423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51691334
PAW double counting = 61663.11537776 -60042.04630056
entropy T*S EENTRO = -0.00015862
eigenvalues EBANDS = -2543.06015284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74340698 eV
energy without entropy = -417.74324836 energy(sigma->0) = -417.74335410
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2619
total energy-change (2. order) :-0.8900526E-05 (-0.1112787E-07)
number of electron 674.0000011 magnetization 0.0014975
augmentation part 200.2033321 magnetization 0.0020401
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.112664 electrons x Angstroem
Tr[quadrupol] -14251.913119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000371 eV
added-field ion interaction -5.593648 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.05836392
Ewald energy TEWEN = 357470.81878912
-Hartree energ DENC = -407371.77037902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51697989
PAW double counting = 61663.14525355 -60042.07600233
entropy T*S EENTRO = -0.00015951
eigenvalues EBANDS = -2543.38689482
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74341588 eV
energy without entropy = -417.74325637 energy(sigma->0) = -417.74336271
--------------------------------------------------------------------------------------------------------
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 -73.8508 2 -73.8510 3 -73.8479 4 -73.8481 5 -73.8372
6 -73.8251 7 -73.8338 8 -73.8430 9 -73.8515 10 -73.8441
11 -73.8559 12 -73.8277 13 -73.8498 14 -73.8500 15 -73.8551
16 -73.8462 17 -74.3766 18 -74.3787 19 -74.3643 20 -74.3497
21 -74.3767 22 -74.3696 23 -74.3587 24 -74.3753 25 -74.3435
26 -74.3670 27 -74.3630 28 -74.3687 29 -74.3824 30 -74.3752
31 -74.3698 32 -74.3425 33 -74.3639 34 -74.3488 35 -74.3693
36 -74.3730 37 -74.3679 38 -74.3638 39 -74.3677 40 -74.3700
41 -74.3458 42 -74.3538 43 -74.3494 44 -74.3461 45 -74.3407
46 -74.3624 47 -74.3949 48 -74.3597 49 -73.8333 50 -73.8592
51 -73.8341 52 -73.8679 53 -74.2021 54 -73.8355 55 -73.8445
56 -73.8646 57 -73.8704 58 -73.8541 59 -73.8568 60 -73.8511
61 -73.8693 62 -73.8421 63 -73.8314 64 -73.8705 65 -40.5075
66 -39.8687 67 -39.4878 68 -40.6802 69 -77.1382 70 -77.0640
71 -77.0151 72 -76.1087 73 -95.1707
E-fermi : -0.1916 XC(G=0): -5.1149 alpha+bet : -5.3921
Fermi energy: -0.1916100068
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.7167 1.00000
2 -21.5944 1.00000
3 -21.2701 1.00000
4 -20.7133 1.00000
5 -12.7174 1.00000
6 -9.8064 1.00000
7 -9.7249 1.00000
8 -9.4153 1.00000
9 -8.4465 1.00000
10 -7.9780 1.00000
11 -7.9685 1.00000
12 -7.9654 1.00000
13 -7.9642 1.00000
14 -7.9607 1.00000
15 -7.9577 1.00000
16 -7.8262 1.00000
17 -7.3229 1.00000
18 -7.2758 1.00000
19 -7.2371 1.00000
20 -7.0397 1.00000
21 -7.0329 1.00000
22 -7.0296 1.00000
23 -6.9384 1.00000
24 -6.8913 1.00000
25 -6.8895 1.00000
26 -6.8872 1.00000
27 -6.8714 1.00000
28 -6.8687 1.00000
29 -6.8677 1.00000
30 -6.8638 1.00000
31 -6.8585 1.00000
32 -6.5637 1.00000
33 -6.4287 1.00000
34 -6.4260 1.00000
35 -6.4091 1.00000
36 -6.1284 1.00000
37 -6.1259 1.00000
38 -6.1256 1.00000
39 -6.1248 1.00000
40 -6.1233 1.00000
41 -6.1208 1.00000
42 -6.1173 1.00000
43 -6.1161 1.00000
44 -6.1155 1.00000
45 -6.1137 1.00000
46 -6.1133 1.00000
47 -6.1116 1.00000
48 -6.1086 1.00000
49 -6.1064 1.00000
50 -6.0911 1.00000
51 -6.0199 1.00000
52 -6.0175 1.00000
53 -6.0121 1.00000
54 -5.9652 1.00000
55 -5.9625 1.00000
56 -5.9554 1.00000
57 -5.9549 1.00000
58 -5.9525 1.00000
59 -5.9501 1.00000
60 -5.8024 1.00000
61 -5.7691 1.00000
62 -5.7643 1.00000
63 -5.7583 1.00000
64 -5.7529 1.00000
65 -5.7467 1.00000
66 -5.6621 1.00000
67 -5.6425 1.00000
68 -5.6377 1.00000
69 -5.6355 1.00000
70 -5.6319 1.00000
71 -5.6306 1.00000
72 -5.5904 1.00000
73 -5.3074 1.00000
74 -5.2869 1.00000
75 -5.2864 1.00000
76 -5.2839 1.00000
77 -5.2805 1.00000
78 -5.2758 1.00000
79 -5.2271 1.00000
80 -5.1933 1.00000
81 -5.1819 1.00000
82 -5.1566 1.00000
83 -5.1359 1.00000
84 -5.1283 1.00000
85 -5.1269 1.00000
86 -5.1224 1.00000
87 -5.1183 1.00000
88 -5.0938 1.00000
89 -5.0874 1.00000
90 -5.0849 1.00000
91 -5.0810 1.00000
92 -5.0782 1.00000
93 -5.0746 1.00000
94 -5.0693 1.00000
95 -4.7823 1.00000
96 -4.6811 1.00000
97 -4.6729 1.00000
98 -4.6700 1.00000
99 -4.6650 1.00000
100 -4.6608 1.00000
101 -4.6372 1.00000
102 -4.6222 1.00000
103 -4.6201 1.00000
104 -4.6188 1.00000
105 -4.6154 1.00000
106 -4.6132 1.00000
107 -4.6115 1.00000
108 -4.6103 1.00000
109 -4.6073 1.00000
110 -4.6056 1.00000
111 -4.6020 1.00000
112 -4.5926 1.00000
113 -4.5433 1.00000
114 -4.4805 1.00000
115 -4.4784 1.00000
116 -4.4775 1.00000
117 -4.4745 1.00000
118 -4.4719 1.00000
119 -4.3791 1.00000
120 -4.2042 1.00000
121 -4.1979 1.00000
122 -4.1923 1.00000
123 -4.1850 1.00000
124 -4.1836 1.00000
125 -4.1819 1.00000
126 -4.1805 1.00000
127 -4.1734 1.00000
128 -4.1707 1.00000
129 -4.1043 1.00000
130 -4.1024 1.00000
131 -4.0880 1.00000
132 -4.0560 1.00000
133 -4.0469 1.00000
134 -4.0361 1.00000
135 -4.0307 1.00000
136 -4.0274 1.00000
137 -4.0243 1.00000
138 -4.0177 1.00000
139 -3.9943 1.00000
140 -3.8947 1.00000
141 -3.8876 1.00000
142 -3.8811 1.00000
143 -3.8780 1.00000
144 -3.8753 1.00000
145 -3.8700 1.00000
146 -3.8648 1.00000
147 -3.8612 1.00000
148 -3.8510 1.00000
149 -3.8014 1.00000
150 -3.7530 1.00000
151 -3.7518 1.00000
152 -3.6532 1.00000
153 -3.6496 1.00000
154 -3.6474 1.00000
155 -3.6462 1.00000
156 -3.6390 1.00000
157 -3.6213 1.00000
158 -3.5650 1.00000
159 -3.5563 1.00000
160 -3.5543 1.00000
161 -3.4118 1.00000
162 -3.4030 1.00000
163 -3.3966 1.00000
164 -3.3943 1.00000
165 -3.3903 1.00000
166 -3.3853 1.00000
167 -3.3204 1.00000
168 -3.2979 1.00000
169 -3.2967 1.00000
170 -3.2942 1.00000
171 -3.2828 1.00000
172 -3.2799 1.00000
173 -3.2736 1.00000
174 -3.2707 1.00000
175 -3.2270 1.00000
176 -3.2212 1.00000
177 -3.2177 1.00000
178 -3.2089 1.00000
179 -3.2066 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) -37.87138
E6 (eV) : -20.0340
E8 (eV) : -17.8374
% 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 392954.60599392712.16119************ -247.30562 -170.08548 151.98944
Hartree403242.89853403022.41757************ -207.49499 -133.72236 108.80552
E(xc) -2991.87780 -2991.81984 -3010.22235 -0.15500 -0.23066 0.14997
Local ************************814931.80432 453.36679 305.27373 -253.82244
n-local 306.16464 303.07759 247.60664 0.34616 1.33098 1.73447
augment 3337.81308 3338.71615 3447.73690 -0.07749 -0.72925 -0.66538
Kinetic 9875.18484 9866.70511 10147.25497 1.19741 -1.27015 -7.36446
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.84143 -39.78568 -26.93004 0.02660 0.01719 -0.01193
-------------------------------------------------------------------------------------
Total -67.01259 -64.78323 1.00668 -0.09612 0.58402 0.81520
in kB -34.71634 -33.56141 0.52152 -0.04979 0.30255 0.42232
external pressure = -22.59 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)
-----------------------------------------------------------------------------------
10.95838 6.34500 0.05967 -0.002053 0.000434 -0.046979
9.57305 8.74635 0.05962 0.004163 0.007154 -0.051026
8.18780 6.34535 0.06307 0.002543 0.003296 -0.015671
6.80162 8.74647 0.06300 -0.001533 0.000622 -0.013168
12.34345 3.94425 0.05968 -0.001623 0.002486 -0.047911
10.95878 1.54564 0.05886 0.000587 0.006309 -0.045188
9.57414 3.94450 0.06009 0.001668 0.004559 -0.036700
2.64279 1.54479 0.05797 0.000302 0.008698 -0.066113
15.11617 8.74645 0.06304 0.005756 0.002660 -0.009176
13.72931 6.34529 0.06208 -0.000823 0.006662 -0.032303
12.34372 8.74566 0.06195 -0.002620 0.005863 -0.033631
5.41554 6.34545 0.06105 0.003870 0.001427 -0.020476
8.18771 1.54469 0.05994 0.002719 0.006379 -0.039616
6.80192 3.94447 0.06345 0.003492 0.006938 -0.009742
5.41476 1.54421 0.06232 0.001353 0.002326 -0.032001
4.02862 3.94379 0.06224 0.004512 0.001355 -0.029898
12.34426 7.14471 2.35199 -0.000494 -0.007285 -0.030907
10.95833 4.74327 2.35196 -0.005858 -0.007745 -0.025072
9.57171 7.14706 2.35110 -0.009140 -0.002054 -0.024875
13.73363 4.74497 2.35150 -0.012852 -0.008408 -0.059236
10.95792 9.54460 2.35336 -0.000798 -0.004369 -0.020706
4.03156 2.34449 2.35303 -0.004420 -0.009146 -0.039799
8.18770 9.54518 2.34884 -0.000898 -0.001656 -0.040471
12.34543 2.34285 2.34988 -0.006685 -0.014712 -0.035525
8.18188 4.74629 2.35748 -0.003453 0.006075 -0.003578
6.79706 7.14058 2.36018 -0.008446 -0.001767 0.022387
5.41434 4.74552 2.35997 0.005170 -0.005054 -0.020840
15.11885 7.14096 2.35791 0.008498 0.003514 -0.001685
9.57178 2.34411 2.35247 0.003194 -0.009751 -0.029122
13.72896 9.54325 2.35212 -0.000661 -0.008019 -0.022876
6.79818 2.34457 2.35408 0.001874 -0.006900 -0.022598
16.50220 9.53872 2.35649 0.000703 -0.034295 0.011602
5.41829 3.13891 4.61244 0.008433 -0.020684 0.002007
4.02853 5.53732 4.60978 -0.021852 -0.009053 0.024468
2.64049 3.13763 4.59751 -0.047866 -0.019936 -0.008014
12.34034 5.53273 4.59751 -0.017895 -0.005282 0.019385
6.80271 0.73923 4.60225 0.007725 0.004389 0.048855
10.95524 7.93509 4.60214 0.000732 -0.008020 0.040113
4.02609 0.73728 4.60021 -0.003195 -0.000571 0.040574
13.72766 7.94021 4.60191 0.000904 0.010377 0.048058
9.57026 5.53254 4.60383 -0.011948 0.002881 0.062941
8.18722 3.14154 4.60639 0.022082 -0.004227 0.040158
6.79372 5.54119 4.62704 -0.001198 -0.000856 0.088809
10.95474 3.13615 4.60644 -0.010411 0.001830 0.061890
8.18521 7.93864 4.60242 0.009015 -0.008337 0.071317
1.25239 0.73731 4.59853 -0.007128 -0.011437 0.037492
5.41474 7.92250 4.63018 -0.003481 -0.045335 0.166276
9.57289 0.74040 4.59801 0.009846 -0.015516 0.047462
6.81194 3.90928 6.91213 -0.012446 -0.041220 -0.031956
5.41172 1.52018 6.89993 0.012025 0.000170 0.019869
4.01165 3.90250 6.88275 -0.034235 -0.069355 -0.104460
8.18355 1.52606 6.90969 -0.005571 0.001195 0.010038
5.39713 6.31831 6.94318 -0.012131 -0.114763 -0.035108
15.10238 8.74637 6.89369 0.001921 -0.004845 0.035777
13.69999 6.33359 6.88181 -0.022264 -0.013675 -0.039370
12.33555 8.73185 6.90052 -0.001444 0.015974 0.002543
2.63869 1.52438 6.89922 -0.003748 -0.006234 0.013900
12.33557 3.92497 6.90056 -0.014719 -0.002505 0.024307
10.95630 1.52860 6.90394 -0.016075 0.009163 0.009916
9.57270 3.92349 6.92782 0.000235 0.021448 -0.001946
9.56952 8.72731 6.90079 -0.011047 -0.006661 -0.000852
8.20210 6.32872 6.91271 -0.038989 -0.036152 0.050276
6.80791 8.73935 6.90048 -0.007060 -0.017539 0.032596
10.95416 6.32715 6.90377 -0.023228 -0.008090 0.006180
8.79324 3.24277 9.25064 0.097068 -0.297390 -1.165120
8.33799 5.59325 9.05647 0.140197 0.422782 0.392037
5.65952 5.14880 9.42381 0.009256 -0.352063 0.133260
5.45359 6.68237 9.45715 -0.088503 0.353930 0.285898
8.38134 5.71306 10.08575 -0.034055 0.114480 -0.850755
5.03586 5.87655 9.10604 0.001862 0.718639 -0.281800
8.86936 3.26900 10.22423 -0.545207 0.280716 0.866134
6.45676 4.14427 10.24470 0.816308 -0.368890 -0.039317
7.82831 4.39398 10.78895 -0.129963 -0.424932 0.749063
-----------------------------------------------------------------------------------
total drift: 0.000318 -0.000411 -0.002082
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.6147939295 eV
energy without entropy= -455.6146344209 energy(sigma->0) = -455.61474076
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.203 7.792
2 0.375 0.215 7.202 7.792
3 0.375 0.214 7.203 7.792
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.204 7.793
6 0.375 0.213 7.205 7.794
7 0.375 0.214 7.204 7.793
8 0.375 0.214 7.204 7.793
9 0.375 0.214 7.202 7.792
10 0.375 0.214 7.203 7.792
11 0.376 0.215 7.202 7.792
12 0.376 0.213 7.203 7.792
13 0.375 0.214 7.203 7.792
14 0.375 0.214 7.202 7.792
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.203 7.792
17 0.366 0.275 7.197 7.838
18 0.366 0.274 7.196 7.836
19 0.366 0.274 7.198 7.838
20 0.365 0.274 7.201 7.840
21 0.366 0.275 7.197 7.838
22 0.366 0.274 7.198 7.838
23 0.366 0.274 7.199 7.839
24 0.366 0.274 7.196 7.836
25 0.365 0.273 7.201 7.839
26 0.366 0.274 7.197 7.836
27 0.366 0.274 7.198 7.838
28 0.366 0.274 7.197 7.837
29 0.366 0.274 7.195 7.835
30 0.366 0.275 7.197 7.838
31 0.366 0.274 7.198 7.838
32 0.365 0.273 7.201 7.839
33 0.366 0.274 7.198 7.838
34 0.366 0.274 7.200 7.841
35 0.366 0.275 7.198 7.839
36 0.366 0.275 7.198 7.839
37 0.366 0.273 7.198 7.837
38 0.365 0.273 7.198 7.837
39 0.366 0.273 7.198 7.837
40 0.366 0.274 7.198 7.838
41 0.365 0.272 7.201 7.838
42 0.365 0.273 7.199 7.837
43 0.366 0.273 7.198 7.837
44 0.366 0.273 7.200 7.839
45 0.366 0.273 7.202 7.840
46 0.366 0.273 7.198 7.838
47 0.367 0.275 7.191 7.833
48 0.366 0.273 7.199 7.838
49 0.372 0.214 7.217 7.803
50 0.376 0.215 7.202 7.794
51 0.374 0.212 7.217 7.802
52 0.377 0.218 7.202 7.797
53 0.357 0.241 7.167 7.766
54 0.375 0.214 7.209 7.798
55 0.374 0.212 7.212 7.798
56 0.376 0.216 7.201 7.793
57 0.376 0.216 7.201 7.793
58 0.376 0.215 7.203 7.793
59 0.376 0.215 7.202 7.793
60 0.378 0.220 7.208 7.807
61 0.376 0.216 7.200 7.793
62 0.380 0.221 7.215 7.817
63 0.375 0.213 7.208 7.796
64 0.376 0.216 7.201 7.793
65 1.164 0.668 0.356 2.188
66 1.092 0.607 0.304 2.004
67 1.138 0.778 0.350 2.266
68 1.180 0.636 0.357 2.173
69 0.151 0.632 0.000 0.783
70 0.148 0.639 0.000 0.787
71 0.151 0.633 0.000 0.784
72 0.152 0.629 0.000 0.782
73 0.517 0.674 0.099 1.290
--------------------------------------------------
tot 29.40 21.56 462.32 513.28
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): 6829.539
User time (sec): 5528.910
System time (sec): 1300.629
Elapsed time (sec): 6844.390
Maximum memory used (kb): 216696.
Average memory used (kb): N/A
Minor page faults: 225208
Major page faults: 0
Voluntary context switches: 3705