iterations/neb0_image05_iter35_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 06:43:27
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 7 2.77 10 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 8 2.77 4 2.77 3 2.77 1 2.77 23 2.80 21 2.80
19 2.80
3 0.408 0.661 0.002- 1 2.77 14 2.77 12 2.77 4 2.77 7 2.77 2 2.77 19 2.79 25 2.80
26 2.81
4 0.158 0.911 0.002- 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 6 2.77 23 2.79 32 2.80
26 2.81
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 20 2.80 24 2.80
18 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 2.82
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 2.80 29 2.80
25 2.81
8 0.158 0.161 0.001- 16 2.77 5 2.77 6 2.77 4 2.77 2 2.77 15 2.77 24 2.80 22 2.80
23 2.80
9 0.908 0.911 0.002- 4 2.77 13 2.77 6 2.77 12 2.77 10 2.77 11 2.77 30 2.79 32 2.80
28 2.80
10 0.908 0.661 0.002- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.77 20 2.79 17 2.79
28 2.81
11 0.658 0.911 0.002- 2 2.77 15 2.77 10 2.77 1 2.77 13 2.77 9 2.77 30 2.80 17 2.80
21 2.80
12 0.158 0.661 0.002- 4 2.77 3 2.77 14 2.77 9 2.77 16 2.77 10 2.77 28 2.80 27 2.80
26 2.80
13 0.658 0.161 0.002- 6 2.77 14 2.77 7 2.77 9 2.77 15 2.77 11 2.77 29 2.80 31 2.80
30 2.80
14 0.408 0.411 0.002- 13 2.77 3 2.77 7 2.77 12 2.77 16 2.77 15 2.77 31 2.79 25 2.80
27 2.80
15 0.408 0.161 0.002- 2 2.77 11 2.77 16 2.77 8 2.77 13 2.77 14 2.77 22 2.79 31 2.80
21 2.80
16 0.158 0.411 0.002- 8 2.77 15 2.77 14 2.77 12 2.77 5 2.77 10 2.77 20 2.79 22 2.80
27 2.80
17 0.742 0.744 0.081- 38 2.77 40 2.77 36 2.77 30 2.77 21 2.77 20 2.77 19 2.77 18 2.77
28 2.78 10 2.79 11 2.80 1 2.80
18 0.741 0.494 0.081- 36 2.75 41 2.77 29 2.77 17 2.77 24 2.77 25 2.77 20 2.77 19 2.78
44 2.78 7 2.80 5 2.80 1 2.80
19 0.491 0.745 0.081- 38 2.76 23 2.77 45 2.77 21 2.77 25 2.77 17 2.77 26 2.77 18 2.78
41 2.78 3 2.79 2 2.80 1 2.80
20 0.992 0.494 0.081- 36 2.77 35 2.77 34 2.77 27 2.77 28 2.77 17 2.77 22 2.77 18 2.77
24 2.78 16 2.79 10 2.79 5 2.80
21 0.492 0.994 0.081- 39 2.76 37 2.77 19 2.77 23 2.77 38 2.77 22 2.77 30 2.77 17 2.77
31 2.77 11 2.80 15 2.80 2 2.80
22 0.242 0.244 0.081- 35 2.76 31 2.77 33 2.77 39 2.77 21 2.77 23 2.77 20 2.77 27 2.77
24 2.77 15 2.79 16 2.80 8 2.80
23 0.242 0.994 0.081- 39 2.76 19 2.77 21 2.77 24 2.77 46 2.77 22 2.77 32 2.77 26 2.78
45 2.78 4 2.79 2 2.80 8 2.80
24 0.992 0.244 0.081- 35 2.75 23 2.77 29 2.77 46 2.77 18 2.77 22 2.77 20 2.78 32 2.78
44 2.78 6 2.79 8 2.80 5 2.80
25 0.491 0.495 0.081- 41 2.76 26 2.77 42 2.77 27 2.77 19 2.77 31 2.77 18 2.77 29 2.78
43 2.78 14 2.80 3 2.80 7 2.81
26 0.241 0.744 0.081- 45 2.76 32 2.76 28 2.76 27 2.76 25 2.77 19 2.77 23 2.78 43 2.78
47 2.78 12 2.80 3 2.81 4 2.81
27 0.242 0.494 0.081- 34 2.76 26 2.76 28 2.77 25 2.77 33 2.77 20 2.77 31 2.77 22 2.77
43 2.78 14 2.80 12 2.80 16 2.80
28 0.992 0.744 0.081- 40 2.76 32 2.76 26 2.76 34 2.76 27 2.77 20 2.77 30 2.77 17 2.78
47 2.79 12 2.80 9 2.80 10 2.81
29 0.742 0.244 0.081- 42 2.77 48 2.77 44 2.77 24 2.77 18 2.77 30 2.77 31 2.77 25 2.78
32 2.78 13 2.80 6 2.80 7 2.80
30 0.742 0.994 0.081- 37 2.76 48 2.77 40 2.77 17 2.77 21 2.77 29 2.77 31 2.77 32 2.77
28 2.77 9 2.79 11 2.80 13 2.80
31 0.491 0.244 0.081- 33 2.76 37 2.77 22 2.77 42 2.77 21 2.77 27 2.77 30 2.77 29 2.77
25 2.77 14 2.79 15 2.80 13 2.80
32 0.992 0.993 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 24 2.78 29 2.78
9 2.80 4 2.80 47 2.81 6 2.82
33 0.326 0.327 0.159- 31 2.76 37 2.77 27 2.77 22 2.77 43 2.77 51 2.77 39 2.77 42 2.77
34 2.78 35 2.79 49 2.80 50 2.81
34 0.075 0.576 0.159- 47 2.76 27 2.76 28 2.76 20 2.77 43 2.77 36 2.77 35 2.78 33 2.78
40 2.78 55 2.79 51 2.79 53 2.81
35 0.074 0.326 0.158- 24 2.75 22 2.76 51 2.76 44 2.77 20 2.77 36 2.77 46 2.77 39 2.77
34 2.78 33 2.79 58 2.81 57 2.82
36 0.825 0.576 0.158- 18 2.75 20 2.77 44 2.77 35 2.77 17 2.77 41 2.77 38 2.77 55 2.77
34 2.77 40 2.78 64 2.81 58 2.81
37 0.575 0.077 0.159- 30 2.76 33 2.77 40 2.77 31 2.77 21 2.77 48 2.77 42 2.77 39 2.78
38 2.78 50 2.80 52 2.80 56 2.80
38 0.575 0.826 0.158- 19 2.76 17 2.77 45 2.77 21 2.77 36 2.77 40 2.77 41 2.77 39 2.78
37 2.78 56 2.80 61 2.80 64 2.81
39 0.325 0.077 0.158- 21 2.76 23 2.76 45 2.77 22 2.77 35 2.77 33 2.77 46 2.77 38 2.78
37 2.78 57 2.80 50 2.80 61 2.81
40 0.825 0.827 0.159- 28 2.76 30 2.77 17 2.77 37 2.77 48 2.77 38 2.77 47 2.77 34 2.78
36 2.78 55 2.78 54 2.80 56 2.80
41 0.575 0.576 0.159- 25 2.76 42 2.76 44 2.77 36 2.77 18 2.77 38 2.77 45 2.77 43 2.77
19 2.78 64 2.79 62 2.80 60 2.83
42 0.576 0.327 0.159- 44 2.76 41 2.76 25 2.77 29 2.77 31 2.77 37 2.77 48 2.77 33 2.77
43 2.78 49 2.79 52 2.82 60 2.82
43 0.325 0.577 0.160- 47 2.75 34 2.77 33 2.77 45 2.77 41 2.77 42 2.78 26 2.78 27 2.78
25 2.78 62 2.79 53 2.80 49 2.80
44 0.825 0.327 0.159- 42 2.76 35 2.77 48 2.77 36 2.77 29 2.77 41 2.77 46 2.77 18 2.78
24 2.78 58 2.79 59 2.80 60 2.82
45 0.325 0.827 0.159- 26 2.76 19 2.77 38 2.77 39 2.77 46 2.77 47 2.77 41 2.77 43 2.77
23 2.78 61 2.79 63 2.80 62 2.81
46 0.075 0.077 0.158- 32 2.75 48 2.76 35 2.77 23 2.77 24 2.77 45 2.77 44 2.77 39 2.77
47 2.79 57 2.80 59 2.80 63 2.81
47 0.076 0.825 0.160- 43 2.75 34 2.76 45 2.77 40 2.77 63 2.78 54 2.78 26 2.78 46 2.79
28 2.79 48 2.79 53 2.80 32 2.81
48 0.825 0.077 0.158- 32 2.76 46 2.76 30 2.77 44 2.77 29 2.77 37 2.77 40 2.77 42 2.77
47 2.79 54 2.80 59 2.80 52 2.81
49 0.411 0.406 0.238- 52 2.74 60 2.76 50 2.76 53 2.79 42 2.79 62 2.79 33 2.80 43 2.80
51 2.81
50 0.409 0.158 0.238- 56 2.76 51 2.76 49 2.76 61 2.77 52 2.77 57 2.78 37 2.80 39 2.80
33 2.81
51 0.159 0.405 0.236- 57 2.74 50 2.76 58 2.76 35 2.76 33 2.77 53 2.79 34 2.79 49 2.81
55 2.81
52 0.659 0.159 0.238- 49 2.74 54 2.75 56 2.77 60 2.77 59 2.77 50 2.77 37 2.80 48 2.81
42 2.82
53 0.159 0.656 0.239- 68 2.62 67 2.77 51 2.79 49 2.79 55 2.79 43 2.80 62 2.80 47 2.80
54 2.81 34 2.81 63 2.81
54 0.907 0.911 0.238- 52 2.75 59 2.76 56 2.77 47 2.78 63 2.79 55 2.79 40 2.80 48 2.80
53 2.81
55 0.906 0.659 0.237- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.78 34 2.79 53 2.79 54 2.79
51 2.81
56 0.658 0.910 0.238- 50 2.76 55 2.76 54 2.77 61 2.77 52 2.77 64 2.78 38 2.80 40 2.80
37 2.80
57 0.159 0.159 0.238- 51 2.74 63 2.75 59 2.77 61 2.77 50 2.78 58 2.78 46 2.80 39 2.80
35 2.82
58 0.908 0.409 0.238- 51 2.76 60 2.76 59 2.76 55 2.77 64 2.77 57 2.78 44 2.79 35 2.81
36 2.81
59 0.909 0.159 0.238- 58 2.76 54 2.76 60 2.77 57 2.77 52 2.77 63 2.77 48 2.80 44 2.80
46 2.80
60 0.659 0.409 0.239- 65 2.54 49 2.76 58 2.76 62 2.77 59 2.77 52 2.77 64 2.77 42 2.82
44 2.82 41 2.83
61 0.409 0.909 0.238- 63 2.76 62 2.76 50 2.77 56 2.77 64 2.77 57 2.77 45 2.79 38 2.80
39 2.81
62 0.410 0.659 0.238- 66 2.24 64 2.75 61 2.76 60 2.77 63 2.78 43 2.79 49 2.79 41 2.80
53 2.80 45 2.81
63 0.159 0.910 0.238- 57 2.75 61 2.76 59 2.77 47 2.78 62 2.78 54 2.79 45 2.80 46 2.81
53 2.81
64 0.658 0.659 0.238- 55 2.75 62 2.75 61 2.77 60 2.77 58 2.77 56 2.78 41 2.79 38 2.81
36 2.81
65 0.625 0.335 0.318- 71 1.00 60 2.54
66 0.459 0.586 0.311- 69 1.04 62 2.24
67 0.239 0.534 0.325- 70 1.03 68 1.60 72 1.61 53 2.77
68 0.138 0.699 0.328- 70 0.98 67 1.60 53 2.62
69 0.455 0.597 0.347- 66 1.04
70 0.149 0.616 0.312- 68 0.98 67 1.03
71 0.625 0.340 0.352- 65 1.00
72 0.371 0.427 0.355- 67 1.61
73 0.479 0.458 0.373-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6658
direct lattice vectors reciprocal lattice vectors
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
position of ions in fractional coordinates (direct lattice)
0.658125500 0.660980410 0.001688990
0.408144290 0.911209660 0.001650640
0.408240400 0.661098560 0.002031730
0.158163410 0.911090500 0.002050210
0.908052830 0.410967230 0.001651060
0.908109190 0.161210360 0.001684470
0.658301510 0.411052650 0.001777850
0.158044640 0.161165620 0.001488060
0.908224650 0.911131790 0.002077600
0.908005450 0.661158890 0.001852940
0.658020810 0.911112050 0.001855720
0.158247720 0.661077390 0.001961530
0.658224890 0.161130000 0.001753380
0.408298470 0.411087270 0.002060070
0.408175300 0.161006490 0.001865010
0.158241630 0.410921660 0.001850940
0.741559050 0.744125400 0.080731980
0.741479690 0.493976610 0.080796610
0.491214560 0.744503310 0.080761230
0.991665690 0.494185030 0.080542540
0.491553260 0.994046810 0.080858330
0.241719480 0.244081000 0.080690600
0.241696400 0.994135650 0.080611810
0.991663700 0.243743690 0.080600600
0.490942560 0.494566910 0.081133260
0.241291110 0.743800460 0.081449340
0.241511500 0.494312400 0.081095900
0.992094780 0.743880650 0.081191790
0.741695620 0.243985480 0.080780240
0.741563480 0.993921040 0.080828760
0.491474200 0.244108700 0.080858460
0.992240820 0.992950660 0.081193320
0.325760540 0.326534160 0.158535970
0.074957430 0.576457210 0.158584160
0.074303980 0.326464400 0.157966580
0.824843340 0.576206730 0.158161220
0.575410120 0.077166910 0.158522350
0.575194590 0.826439490 0.158460670
0.324881770 0.076864610 0.158398280
0.824774590 0.827261290 0.158507610
0.575074780 0.576354360 0.158675240
0.575568070 0.327143400 0.158594580
0.324501120 0.576960680 0.159562240
0.824759440 0.326683960 0.158733880
0.325207840 0.826853830 0.158662920
0.074797530 0.076517630 0.158372770
0.076257110 0.824584550 0.160142310
0.825430630 0.076870840 0.158407930
0.411361210 0.406263430 0.237735420
0.409370070 0.158212980 0.237629070
0.158819290 0.405196530 0.236273370
0.658868970 0.159079370 0.238015530
0.158927290 0.656298300 0.238818060
0.906952520 0.910882800 0.237587430
0.905733740 0.659471800 0.236620780
0.657963360 0.909738770 0.237559010
0.158756330 0.158544930 0.237551710
0.908138970 0.408831390 0.237672320
0.908546000 0.159406480 0.237751330
0.659001470 0.408839640 0.238779900
0.408744260 0.908888830 0.237568030
0.410084300 0.658867620 0.238034510
0.159174010 0.910000920 0.237800140
0.658321180 0.658998650 0.237704470
0.624961190 0.334797670 0.318037850
0.458685270 0.586361530 0.311177640
0.239182010 0.534250330 0.324876580
0.137941630 0.699395090 0.327711390
0.454833060 0.596555350 0.346754710
0.148573970 0.616049930 0.312448130
0.625387040 0.339752340 0.352252650
0.371390860 0.426533440 0.354747240
0.478736670 0.458012920 0.372960440
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)
0.65812550 0.66098041 0.00168899
0.40814429 0.91120966 0.00165064
0.40824040 0.66109856 0.00203173
0.15816341 0.91109050 0.00205021
0.90805283 0.41096723 0.00165106
0.90810919 0.16121036 0.00168447
0.65830151 0.41105265 0.00177785
0.15804464 0.16116562 0.00148806
0.90822465 0.91113179 0.00207760
0.90800545 0.66115889 0.00185294
0.65802081 0.91111205 0.00185572
0.15824772 0.66107739 0.00196153
0.65822489 0.16113000 0.00175338
0.40829847 0.41108727 0.00206007
0.40817530 0.16100649 0.00186501
0.15824163 0.41092166 0.00185094
0.74155905 0.74412540 0.08073198
0.74147969 0.49397661 0.08079661
0.49121456 0.74450331 0.08076123
0.99166569 0.49418503 0.08054254
0.49155326 0.99404681 0.08085833
0.24171948 0.24408100 0.08069060
0.24169640 0.99413565 0.08061181
0.99166370 0.24374369 0.08060060
0.49094256 0.49456691 0.08113326
0.24129111 0.74380046 0.08144934
0.24151150 0.49431240 0.08109590
0.99209478 0.74388065 0.08119179
0.74169562 0.24398548 0.08078024
0.74156348 0.99392104 0.08082876
0.49147420 0.24410870 0.08085846
0.99224082 0.99295066 0.08119332
0.32576054 0.32653416 0.15853597
0.07495743 0.57645721 0.15858416
0.07430398 0.32646440 0.15796658
0.82484334 0.57620673 0.15816122
0.57541012 0.07716691 0.15852235
0.57519459 0.82643949 0.15846067
0.32488177 0.07686461 0.15839828
0.82477459 0.82726129 0.15850761
0.57507478 0.57635436 0.15867524
0.57556807 0.32714340 0.15859458
0.32450112 0.57696068 0.15956224
0.82475944 0.32668396 0.15873388
0.32520784 0.82685383 0.15866292
0.07479753 0.07651763 0.15837277
0.07625711 0.82458455 0.16014231
0.82543063 0.07687084 0.15840793
0.41136121 0.40626343 0.23773542
0.40937007 0.15821298 0.23762907
0.15881929 0.40519653 0.23627337
0.65886897 0.15907937 0.23801553
0.15892729 0.65629830 0.23881806
0.90695252 0.91088280 0.23758743
0.90573374 0.65947180 0.23662078
0.65796336 0.90973877 0.23755901
0.15875633 0.15854493 0.23755171
0.90813897 0.40883139 0.23767232
0.90854600 0.15940648 0.23775133
0.65900147 0.40883964 0.23877990
0.40874426 0.90888883 0.23756803
0.41008430 0.65886762 0.23803451
0.15917401 0.91000092 0.23780014
0.65832118 0.65899865 0.23770447
0.62496119 0.33479767 0.31803785
0.45868527 0.58636153 0.31117764
0.23918201 0.53425033 0.32487658
0.13794163 0.69939509 0.32771139
0.45483306 0.59655535 0.34675471
0.14857397 0.61604993 0.31244813
0.62538704 0.33975234 0.35225265
0.37139086 0.42653344 0.35474724
0.47873667 0.45801292 0.37296044
position of ions in cartesian coordinates (Angst):
10.96068147 6.34642717 0.04906924
9.57629820 8.74901231 0.04795508
8.19088573 6.34756159 0.05902666
6.80412503 8.74786819 0.05956355
12.34566516 3.94591663 0.04796728
10.96177564 1.54786707 0.04893792
9.57717118 3.94673680 0.05165083
2.64563820 1.54743749 0.04323173
15.12020666 8.74826464 0.06035929
13.73206448 6.34814085 0.05383238
12.34611268 8.74807510 0.05391314
5.41912494 6.34735833 0.05698718
8.19088833 1.54709549 0.05093992
6.80560480 3.94706920 0.05985001
5.41792927 1.54590960 0.05418304
4.03233198 3.94547909 0.05377427
12.34661074 7.14474678 2.34545885
10.95904392 4.74293418 2.34733650
9.57316175 7.14837530 2.34630863
13.73398604 4.74493533 2.33995516
10.96024846 9.54437618 2.34912962
4.03296979 2.34355250 2.34425666
8.19060333 9.54522918 2.34196762
12.34565527 2.34031380 2.34164194
8.18463652 4.74860197 2.35711700
6.79838965 7.14162686 2.36629989
5.41780885 4.74615828 2.35603160
15.12291816 7.14239680 2.35881744
9.57562493 2.34263536 2.34686092
13.73138916 9.54316860 2.34827054
6.80212854 2.34381846 2.34913340
16.50524410 9.53385146 2.35886189
5.42179934 3.13522948 4.60585252
4.02660634 5.53487463 4.60725255
2.63353930 3.13455967 4.58931037
12.33912668 5.53246963 4.59496513
6.80728432 0.74092086 4.60545682
10.95844882 7.93508847 4.60366487
4.02802618 0.73801832 4.60185229
13.73007251 7.94297902 4.60502859
9.57078642 5.53388711 4.60989865
8.19476732 3.14107912 4.60755528
6.79606283 5.53970871 4.63566814
10.95497983 3.13666779 4.61160228
8.18916800 7.93906677 4.60954072
1.25344416 0.73468678 4.60111116
5.41649692 7.91727820 4.65252057
9.57759505 0.73807813 4.60213265
6.81282038 3.90075293 6.90678767
5.41568988 1.51908762 6.90369795
4.00699947 3.89050905 6.86431159
8.18666162 1.52740629 6.91492554
5.40016662 6.30147172 6.93824098
15.10472242 8.74587395 6.90248820
13.69752596 6.33194220 6.87440469
12.33786304 8.73488951 6.90166253
2.63900097 1.52227485 6.90145045
12.33478027 3.92540929 6.90495446
10.95661879 1.53054705 6.90724989
9.57266386 3.92548850 6.93713234
9.57008461 8.72672878 6.90192459
8.19896176 6.32614114 6.91547696
6.80928942 8.73740655 6.90866794
10.95186517 6.32739923 6.90588850
8.78481488 3.21457186 9.23976705
8.33586199 5.62997131 9.04046140
5.61337589 5.12962375 9.43844866
5.40640558 6.71526710 9.52080674
8.34966184 5.72784764 10.07406114
5.06226564 5.91502555 9.07737220
8.81700219 3.26214431 10.23378956
6.48203893 4.09537616 10.30626342
7.84667590 4.39762752 10.83540084
--------------------------------------------------------------------------------------------------------
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 4538 (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) : 0.4232829E+04 (-0.2539378E+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 238,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14249.319470
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005119 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750197
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -407292.56788951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.38891304
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00258472
eigenvalues EBANDS = 2477.65244709
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.82850047 eV
energy without entropy = 4232.83108519 energy(sigma->0) = 4232.82936205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.4336688E+04 (-0.3934698E+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 238,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14249.319470
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005119 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750197
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -407292.56788951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.38891304
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00287922
eigenvalues EBANDS = -1859.03541366
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.85965478 eV
energy without entropy = -103.85677556 energy(sigma->0) = -103.85869504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10272
total energy-change (2. order) :-0.3229035E+03 (-0.3022755E+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 238,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14249.319470
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005119 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750197
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -407292.56788951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.38891304
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00980919
eigenvalues EBANDS = -2181.95163840
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.76319111 eV
energy without entropy = -426.77300030 energy(sigma->0) = -426.76646084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10840
total energy-change (2. order) :-0.8528835E+01 (-0.8421175E+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 238,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14249.319470
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005119 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750197
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -407292.56788951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.38891304
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01340329
eigenvalues EBANDS = -2190.48406718
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.29202579 eV
energy without entropy = -435.30542908 energy(sigma->0) = -435.29649356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11160
total energy-change (2. order) :-0.3056274E+00 (-0.3045258E+00)
number of electron 674.0000010 magnetization 69.7880051
augmentation part 188.6783566 magnetization 54.5917852
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14249.319470
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005119 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99391E+01 rms(broyden)= 0.99387E+01
rms(prec ) = 0.10006E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750197
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -407292.56788951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.38891304
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01366643
eigenvalues EBANDS = -2190.78995769
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.59765316 eV
energy without entropy = -435.61131959 energy(sigma->0) = -435.60220864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9718
total energy-change (2. order) : 0.5651966E+02 (-0.1139984E+02)
number of electron 674.0000010 magnetization 66.3921654
augmentation part 198.5172038 magnetization 48.1499561
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.028237 electrons x Angstroem
Tr[quadrupol] -14240.319056
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 0.223730 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67339E+01 rms(broyden)= 0.67337E+01
rms(prec ) = 0.69133E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0676
1.0676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.87609020
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406565.21293451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.62332060
PAW double counting = 52077.64256249 -50368.91499859
entropy T*S EENTRO = 0.00323629
eigenvalues EBANDS = -2778.94346300
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.07799761 eV
energy without entropy = -379.08123390 energy(sigma->0) = -379.07907638
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9857
total energy-change (2. order) :-0.1130060E+03 (-0.1542547E+02)
number of electron 674.0000010 magnetization 63.2504798
augmentation part 194.6267098 magnetization 52.7310998
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.234034 electrons x Angstroem
Tr[quadrupol] -14265.023685
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001602 eV
added-field ion interaction -5.345664 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88812E+01 rms(broyden)= 0.88809E+01
rms(prec ) = 0.98634E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8914
1.4242 0.3585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.30511706
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -407392.34060723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.02858430
PAW double counting = 57302.10012959 -55639.99840584
entropy T*S EENTRO = -0.00991238
eigenvalues EBANDS = -1999.01710279
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -492.08400839 eV
energy without entropy = -492.07409600 energy(sigma->0) = -492.08070426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9696
total energy-change (2. order) : 0.1134248E+03 (-0.5656508E+01)
number of electron 674.0000010 magnetization 60.6926174
augmentation part 201.6764687 magnetization 45.3422284
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.072594 electrons x Angstroem
Tr[quadrupol] -14250.786436
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000154 eV
added-field ion interaction -1.008367 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24558E+01 rms(broyden)= 0.24556E+01
rms(prec ) = 0.26352E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9809
1.9781 0.6374 0.3272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.64386239
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406774.94691914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.43087757
PAW double counting = 60501.91543910 -58874.61433764
entropy T*S EENTRO = -0.00335608
eigenvalues EBANDS = -2477.93291709
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.65916197 eV
energy without entropy = -378.65580590 energy(sigma->0) = -378.65804328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10097
total energy-change (2. order) :-0.5066178E+02 (-0.2686936E+01)
number of electron 674.0000010 magnetization 59.6858202
augmentation part 199.6923233 magnetization 48.9624642
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -1.912606 electrons x Angstroem
Tr[quadrupol] -14249.303819
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.107017 eV
added-field ion interaction -26.567114 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61498E+01 rms(broyden)= 0.61496E+01
rms(prec ) = 0.82140E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8306
2.0871 0.7264 0.3212 0.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.97825187
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406790.33070831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.23346500
PAW double counting = 61520.01551316 -59896.31423965
entropy T*S EENTRO = -0.00272369
eigenvalues EBANDS = -2482.74869153
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.32094426 eV
energy without entropy = -429.31822056 energy(sigma->0) = -429.32003636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10295
total energy-change (2. order) : 0.4035427E+02 (-0.1353897E+01)
number of electron 674.0000010 magnetization 58.1494324
augmentation part 201.2368791 magnetization 41.9323326
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.716773 electrons x Angstroem
Tr[quadrupol] -14254.443620
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015030 eV
added-field ion interaction 18.510677 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37061E+01 rms(broyden)= 0.37058E+01
rms(prec ) = 0.48461E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7631
2.1791 0.8504 0.3482 0.3482 0.0894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.14802949
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406859.88304613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.68683021
PAW double counting = 61805.81670196 -60184.09961934
entropy T*S EENTRO = -0.00294364
eigenvalues EBANDS = -2418.48081883
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.96667738 eV
energy without entropy = -388.96373374 energy(sigma->0) = -388.96569617
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9839
total energy-change (2. order) : 0.1247082E+02 (-0.4510711E+00)
number of electron 674.0000010 magnetization 56.9137838
augmentation part 200.9858084 magnetization 40.0193100
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.272248 electrons x Angstroem
Tr[quadrupol] -14253.328855
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002168 eV
added-field ion interaction -7.030804 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14279E+01 rms(broyden)= 0.14277E+01
rms(prec ) = 0.16135E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7245
2.0797 0.7932 0.7932 0.2968 0.2968 0.0876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.61941130
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406888.58235357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.20223596
PAW double counting = 62117.22566894 -60497.49468476
entropy T*S EENTRO = 0.00162982
eigenvalues EBANDS = -2348.31595757
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.49586099 eV
energy without entropy = -376.49749081 energy(sigma->0) = -376.49640426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10213
total energy-change (2. order) :-0.4678397E+01 (-0.3641650E+00)
number of electron 674.0000010 magnetization 55.3768414
augmentation part 200.8150777 magnetization 39.1578472
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.292876 electrons x Angstroem
Tr[quadrupol] -14252.523429
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002509 eV
added-field ion interaction -9.311210 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14422E+01 rms(broyden)= 0.14421E+01
rms(prec ) = 0.15480E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7030
2.0691 0.8839 0.8839 0.3926 0.3017 0.3017 0.0879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.33866399
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406877.88424506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.67117583
PAW double counting = 61911.23653974 -60288.48542912
entropy T*S EENTRO = -0.00610630
eigenvalues EBANDS = -2361.89304546
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.17425749 eV
energy without entropy = -381.16815119 energy(sigma->0) = -381.17222205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10076
total energy-change (2. order) :-0.1518159E+01 (-0.1209386E+00)
number of electron 674.0000010 magnetization 53.7611453
augmentation part 200.6354032 magnetization 37.9958071
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.201918 electrons x Angstroem
Tr[quadrupol] -14253.354127
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001193 eV
added-field ion interaction -0.394958 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11948E+01 rms(broyden)= 0.11948E+01
rms(prec ) = 0.12539E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6901
2.1096 1.1745 0.6221 0.6221 0.3294 0.3294 0.2462 0.0878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.25623283
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406896.12816548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.50893353
PAW double counting = 61940.93781706 -60317.98934363
entropy T*S EENTRO = -0.00198786
eigenvalues EBANDS = -2353.12409162
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.69241629 eV
energy without entropy = -382.69042842 energy(sigma->0) = -382.69175367
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9958
total energy-change (2. order) :-0.6866162E+00 (-0.3252043E-01)
number of electron 674.0000010 magnetization 51.6148855
augmentation part 200.5254402 magnetization 35.8324405
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.157349 electrons x Angstroem
Tr[quadrupol] -14254.273960
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000724 eV
added-field ion interaction 1.100635 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90884E+00 rms(broyden)= 0.90882E+00
rms(prec ) = 0.93421E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6818
2.1354 1.1698 0.6956 0.6956 0.4667 0.3293 0.3293 0.0879 0.2266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.75229371
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406924.13976284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.57316019
PAW double counting = 62051.45471649 -60429.60531434
entropy T*S EENTRO = -0.01391082
eigenvalues EBANDS = -2325.24840374
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37903246 eV
energy without entropy = -383.36512164 energy(sigma->0) = -383.37439552
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10379
total energy-change (2. order) :-0.3056842E+01 (-0.3847511E-01)
number of electron 674.0000010 magnetization 46.2696701
augmentation part 200.4645313 magnetization 30.4542779
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.236659 electrons x Angstroem
Tr[quadrupol] -14254.641279
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001639 eV
added-field ion interaction -8.936136 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85389E+00 rms(broyden)= 0.85387E+00
rms(prec ) = 0.90658E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7244
2.1552 1.3273 1.3273 0.6010 0.6010 0.0879 0.3160 0.3160 0.2997 0.2127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.71460908
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406951.59990422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.22475584
PAW double counting = 62086.28110353 -60465.22462122
entropy T*S EENTRO = -0.00274349
eigenvalues EBANDS = -2287.67726283
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.43587442 eV
energy without entropy = -386.43313092 energy(sigma->0) = -386.43495992
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12306
total energy-change (2. order) :-0.6673799E+01 (-0.2050835E+00)
number of electron 674.0000010 magnetization 40.9872731
augmentation part 200.3331828 magnetization 26.7397344
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.246425 electrons x Angstroem
Tr[quadrupol] -14255.895383
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001777 eV
added-field ion interaction -14.451543 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68643E+00 rms(broyden)= 0.68641E+00
rms(prec ) = 0.72941E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8020
2.3147 2.3147 1.1584 0.6949 0.5636 0.5636 0.3280 0.3280 0.0879 0.2587
0.2097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.19906353
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406998.73389233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.16910569
PAW double counting = 61987.70942526 -60366.85709323
entropy T*S EENTRO = -0.00755943
eigenvalues EBANDS = -2237.43691181
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.10967343 eV
energy without entropy = -393.10211399 energy(sigma->0) = -393.10715362
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12572
total energy-change (2. order) :-0.5896886E+01 (-0.2573118E+00)
number of electron 674.0000010 magnetization 35.0043843
augmentation part 200.1775847 magnetization 22.2334363
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.218084 electrons x Angstroem
Tr[quadrupol] -14256.981473
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001391 eV
added-field ion interaction -14.090864 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57936E+00 rms(broyden)= 0.57934E+00
rms(prec ) = 0.59581E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9284
3.9082 2.4450 1.0176 1.0176 0.5920 0.5920 0.3634 0.3251 0.3251 0.0879
0.2578 0.2089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.56012763
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -407028.09510323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.65263424
PAW double counting = 61760.87985502 -60138.66248262
entropy T*S EENTRO = -0.01738073
eigenvalues EBANDS = -2212.17239853
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.00655933 eV
energy without entropy = -398.98917859 energy(sigma->0) = -399.00076575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12766
total energy-change (2. order) :-0.5622568E+01 (-0.3260542E+00)
number of electron 674.0000010 magnetization 31.8632481
augmentation part 200.0895540 magnetization 21.3339883
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.180763 electrons x Angstroem
Tr[quadrupol] -14257.757632
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000956 eV
added-field ion interaction -11.140157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60477E+00 rms(broyden)= 0.60476E+00
rms(prec ) = 0.61954E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0115
5.3684 2.3821 1.0124 1.0124 0.6662 0.5843 0.5843 0.0879 0.3317 0.3317
0.3221 0.2577 0.2082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.51127025
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -407038.02795598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.24796206
PAW double counting = 61518.16063099 -59894.26070814
entropy T*S EENTRO = -0.01503233
eigenvalues EBANDS = -2209.09348290
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.62912715 eV
energy without entropy = -404.61409483 energy(sigma->0) = -404.62411638
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11608
total energy-change (2. order) :-0.2804584E+01 (-0.1026199E+00)
number of electron 674.0000010 magnetization 27.8083626
augmentation part 200.0625829 magnetization 18.3409471
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.172320 electrons x Angstroem
Tr[quadrupol] -14257.812210
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000869 eV
added-field ion interaction -9.591540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64889E+00 rms(broyden)= 0.64888E+00
rms(prec ) = 0.67732E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0749
6.7050 2.3410 1.0516 1.0516 0.9346 0.5839 0.5839 0.0879 0.3252 0.3252
0.3518 0.2674 0.2092 0.2299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.05997440
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -407029.91534480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.31724428
PAW double counting = 61480.97057147 -59856.91698490
entropy T*S EENTRO = -0.00646302
eigenvalues EBANDS = -2219.79089708
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.43371074 eV
energy without entropy = -407.42724773 energy(sigma->0) = -407.43155640
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12062
total energy-change (2. order) :-0.2984235E+01 (-0.1264911E+00)
number of electron 674.0000010 magnetization 23.6471024
augmentation part 200.0591838 magnetization 15.4335637
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.175560 electrons x Angstroem
Tr[quadrupol] -14257.660979
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000902 eV
added-field ion interaction -9.248078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57787E+00 rms(broyden)= 0.57786E+00
rms(prec ) = 0.60328E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1828
8.5265 2.2292 1.2709 1.2709 0.9375 0.6601 0.6601 0.4517 0.0879 0.3259
0.3259 0.3359 0.2562 0.2093 0.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.40340385
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -407011.60535805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.92255666
PAW double counting = 61461.54799979 -59837.52555621
entropy T*S EENTRO = -0.01105877
eigenvalues EBANDS = -2238.99812219
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.41794602 eV
energy without entropy = -410.40688725 energy(sigma->0) = -410.41425976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11852
total energy-change (2. order) :-0.2291210E+01 (-0.9822270E-01)
number of electron 674.0000010 magnetization 21.4736905
augmentation part 200.0668142 magnetization 15.1287078
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.175228 electrons x Angstroem
Tr[quadrupol] -14257.358615
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000898 eV
added-field ion interaction -7.662164 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54591E+00 rms(broyden)= 0.54590E+00
rms(prec ) = 0.55546E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1854
9.2881 2.1905 1.3902 1.3902 0.8668 0.7033 0.7033 0.0879 0.4137 0.3256
0.3256 0.3657 0.2593 0.2593 0.2072 0.1901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.98932072
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406984.09671033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.72235702
PAW double counting = 61491.59224869 -59868.03648319
entropy T*S EENTRO = -0.02886688
eigenvalues EBANDS = -2267.69921123
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.70915630 eV
energy without entropy = -412.68028943 energy(sigma->0) = -412.69953401
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10673
total energy-change (2. order) :-0.1000250E+01 (-0.2062300E-01)
number of electron 674.0000010 magnetization 20.3242181
augmentation part 200.0625852 magnetization 15.1683638
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.168580 electrons x Angstroem
Tr[quadrupol] -14257.129997
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000831 eV
added-field ion interaction -6.868461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55559E+00 rms(broyden)= 0.55559E+00
rms(prec ) = 0.55894E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1278
9.3978 2.2046 1.3906 1.3906 0.8648 0.7049 0.7049 0.3959 0.3682 0.3239
0.3239 0.0879 0.2463 0.2248 0.1933 0.1748 0.1748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.78309047
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406967.98860757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.64110837
PAW double counting = 61497.70594885 -59874.30415602
entropy T*S EENTRO = -0.02991730
eigenvalues EBANDS = -2284.36506195
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.70940625 eV
energy without entropy = -413.67948894 energy(sigma->0) = -413.69943381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10376
total energy-change (2. order) :-0.5027299E+00 (-0.5659340E-02)
number of electron 674.0000010 magnetization 18.7636948
augmentation part 200.0664558 magnetization 14.1579542
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.163843 electrons x Angstroem
Tr[quadrupol] -14257.001756
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000785 eV
added-field ion interaction -6.186638 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56749E+00 rms(broyden)= 0.56749E+00
rms(prec ) = 0.57202E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0716
9.3833 2.2032 1.3918 1.3918 0.8637 0.7055 0.7055 0.3891 0.3738 0.3238
0.3238 0.0879 0.2481 0.2125 0.2125 0.2148 0.1903 0.0681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.46495936
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406960.99808357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.15387514
PAW double counting = 61466.87032200 -59843.26011691
entropy T*S EENTRO = -0.02748060
eigenvalues EBANDS = -2292.26380044
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.21213612 eV
energy without entropy = -414.18465552 energy(sigma->0) = -414.20297592
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10930
total energy-change (2. order) :-0.2852443E+00 (-0.5735884E-02)
number of electron 674.0000010 magnetization 17.9901393
augmentation part 200.0602723 magnetization 14.0988484
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.162768 electrons x Angstroem
Tr[quadrupol] -14256.856824
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000775 eV
added-field ion interaction -6.146055 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58876E+00 rms(broyden)= 0.58876E+00
rms(prec ) = 0.59557E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0584
9.2827 2.2013 1.4009 1.4009 0.5549 0.8584 0.7087 0.7087 0.0879 0.3249
0.3249 0.3733 0.3733 0.3204 0.3204 0.2521 0.2226 0.2059 0.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.50555320
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406953.90523764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.89043365
PAW double counting = 61425.27530722 -59801.38461667
entropy T*S EENTRO = -0.02269339
eigenvalues EBANDS = -2299.70431570
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.49738043 eV
energy without entropy = -414.47468704 energy(sigma->0) = -414.48981597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10498
total energy-change (2. order) :-0.8271870E-01 (-0.1421424E-02)
number of electron 674.0000010 magnetization 18.5575906
augmentation part 200.0549314 magnetization 15.0295293
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.160759 electrons x Angstroem
Tr[quadrupol] -14256.803765
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000756 eV
added-field ion interaction -6.070184 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58962E+00 rms(broyden)= 0.58962E+00
rms(prec ) = 0.59587E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0392
9.1881 2.2022 1.4073 1.4073 0.9716 0.8584 0.7073 0.7073 0.3977 0.3977
0.4021 0.3236 0.3236 0.3529 0.0879 0.2494 0.2494 0.2076 0.1887 0.1548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.58144320
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406951.01121223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.79752101
PAW double counting = 61414.37506837 -59790.43450105
entropy T*S EENTRO = -0.01977152
eigenvalues EBANDS = -2302.71683582
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.58009913 eV
energy without entropy = -414.56032761 energy(sigma->0) = -414.57350862
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10141
total energy-change (2. order) : 0.5099129E-01 (-0.3635294E-03)
number of electron 674.0000010 magnetization 18.6016059
augmentation part 200.0610701 magnetization 14.7830615
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.163796 electrons x Angstroem
Tr[quadrupol] -14256.837012
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000785 eV
added-field ion interaction -6.184857 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58598E+00 rms(broyden)= 0.58598E+00
rms(prec ) = 0.59239E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0854
9.6122 2.2087 1.2321 1.2321 1.3751 1.3751 0.8577 0.7169 0.7169 0.4643
0.4643 0.0879 0.3879 0.3256 0.3256 0.3368 0.2541 0.2541 0.2083 0.1892
0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.46674175
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406952.93999835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.86499190
PAW double counting = 61418.04465412 -59794.10373941
entropy T*S EENTRO = -0.02252851
eigenvalues EBANDS = -2300.68741824
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.52910784 eV
energy without entropy = -414.50657933 energy(sigma->0) = -414.52159833
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11109
total energy-change (2. order) : 0.4079842E-01 (-0.8133203E-04)
number of electron 674.0000010 magnetization 19.4411083
augmentation part 200.0603227 magnetization 15.6043296
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.163880 electrons x Angstroem
Tr[quadrupol] -14256.840449
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000786 eV
added-field ion interaction -6.188021 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58552E+00 rms(broyden)= 0.58552E+00
rms(prec ) = 0.59194E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0665
9.8294 2.2114 1.1124 1.4066 1.4066 0.8788 0.8788 0.8526 0.7126 0.7126
0.4664 0.4664 0.0879 0.3805 0.3264 0.3264 0.3308 0.2549 0.2549 0.2084
0.1893 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.46357624
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406953.05294721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.90674341
PAW double counting = 61418.49258563 -59794.55046511
entropy T*S EENTRO = -0.02268631
eigenvalues EBANDS = -2300.57330497
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.48830942 eV
energy without entropy = -414.46562311 energy(sigma->0) = -414.48074732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12475
total energy-change (2. order) :-0.1280211E-02 (-0.6525674E-03)
number of electron 674.0000010 magnetization 21.1629547
augmentation part 200.0850900 magnetization 16.8420737
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.162310 electrons x Angstroem
Tr[quadrupol] -14256.858265
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000771 eV
added-field ion interaction -6.128747 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57654E+00 rms(broyden)= 0.57653E+00
rms(prec ) = 0.58371E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1763
9.4544 4.2023 2.1984 1.4865 1.4865 1.0983 1.0983 0.8213 0.7180 0.7180
0.4957 0.4957 0.0879 0.3818 0.3265 0.3265 0.3327 0.2589 0.2589 0.2085
0.2409 0.1894 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.52286557
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406952.52041449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.90071063
PAW double counting = 61423.67790741 -59799.72695681
entropy T*S EENTRO = -0.02506716
eigenvalues EBANDS = -2301.16682367
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.48958963 eV
energy without entropy = -414.46452247 energy(sigma->0) = -414.48123391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14812
total energy-change (2. order) : 0.7691346E-01 (-0.2061487E-02)
number of electron 674.0000010 magnetization 26.8466780
augmentation part 200.1139182 magnetization 21.5019203
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.168433 electrons x Angstroem
Tr[quadrupol] -14256.899464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000830 eV
added-field ion interaction -6.359937 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54827E+00 rms(broyden)= 0.54826E+00
rms(prec ) = 0.55588E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2591
8.5510 7.7953 2.1642 1.7205 1.4958 1.1154 1.1154 0.7892 0.7133 0.7133
0.5063 0.5063 0.0879 0.4010 0.3265 0.3265 0.3414 0.2812 0.2609 0.2342
0.2088 0.1894 0.2028 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.29161629
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406953.71220755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.01260618
PAW double counting = 61438.18038657 -59814.23851674
entropy T*S EENTRO = -0.02865530
eigenvalues EBANDS = -2299.76609452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.41267618 eV
energy without entropy = -414.38402087 energy(sigma->0) = -414.40312441
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17497
total energy-change (2. order) : 0.2457961E+00 (-0.1259791E-01)
number of electron 674.0000010 magnetization 29.7247041
augmentation part 200.1431960 magnetization 21.4995439
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.179179 electrons x Angstroem
Tr[quadrupol] -14257.052943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000939 eV
added-field ion interaction -6.765724 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50808E+00 rms(broyden)= 0.50806E+00
rms(prec ) = 0.51301E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2544
9.0474 8.2137 2.1440 1.8270 1.4673 1.0887 1.0887 0.7865 0.7081 0.7081
0.5010 0.5010 0.0879 0.4046 0.3259 0.3259 0.3421 0.2724 0.2724 0.2580
0.2580 0.2084 0.1893 0.1743 0.1604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.88571998
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406961.76506497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.57012543
PAW double counting = 61488.21012162 -59864.29665700
entropy T*S EENTRO = -0.01509753
eigenvalues EBANDS = -2291.60421647
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.16688004 eV
energy without entropy = -414.15178251 energy(sigma->0) = -414.16184753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15201
total energy-change (2. order) : 0.1942220E+00 (-0.2822950E-02)
number of electron 674.0000010 magnetization 27.5063570
augmentation part 200.1420859 magnetization 18.3733726
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.186197 electrons x Angstroem
Tr[quadrupol] -14257.072924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001014 eV
added-field ion interaction -7.030701 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56897E+00 rms(broyden)= 0.56897E+00
rms(prec ) = 0.57194E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1927
8.6032 7.6715 2.1428 1.6837 1.6837 1.0016 1.0016 0.8092 0.7130 0.7130
0.4677 0.5412 0.5412 0.4516 0.0879 0.3273 0.3273 0.3505 0.3175 0.3175
0.2593 0.2543 0.2085 0.1893 0.1684 0.1768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.62066776
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406964.34626008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.97440596
PAW double counting = 61517.87649404 -59894.02829328
entropy T*S EENTRO = -0.01389041
eigenvalues EBANDS = -2288.90397091
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.97265803 eV
energy without entropy = -413.95876762 energy(sigma->0) = -413.96802790
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14797
total energy-change (2. order) :-0.1679289E+00 (-0.2151421E-02)
number of electron 674.0000010 magnetization 20.5899820
augmentation part 200.1144889 magnetization 12.1107372
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.170987 electrons x Angstroem
Tr[quadrupol] -14257.052812
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000855 eV
added-field ion interaction -6.456382 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51612E+00 rms(broyden)= 0.51612E+00
rms(prec ) = 0.52012E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1856
10.3670 3.3578 3.3578 2.1793 1.7662 1.7662 0.9580 0.9580 0.7295 0.7295
0.7914 0.6000 0.6000 0.4385 0.4385 0.0879 0.3272 0.3272 0.3685 0.3296
0.2756 0.2639 0.2515 0.2085 0.1893 0.1695 0.1759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.19514599
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406962.27788536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.63376130
PAW double counting = 61514.10781450 -59890.30209026
entropy T*S EENTRO = -0.01547150
eigenvalues EBANDS = -2291.33005044
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.14058688 eV
energy without entropy = -414.12511538 energy(sigma->0) = -414.13542972
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17668
total energy-change (2. order) :-0.6141334E+00 (-0.1553551E-01)
number of electron 674.0000010 magnetization 11.3318679
augmentation part 200.0645892 magnetization 6.1971132
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.130666 electrons x Angstroem
Tr[quadrupol] -14256.556854
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000499 eV
added-field ion interaction -4.933901 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57589E+00 rms(broyden)= 0.57587E+00
rms(prec ) = 0.58880E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2896
12.6814 4.0126 4.0126 2.1765 1.8084 1.8084 1.0139 1.0139 0.7201 0.7201
0.7559 0.6297 0.6297 0.4331 0.4331 0.0879 0.3929 0.3270 0.3270 0.3321
0.2718 0.2718 0.2530 0.2530 0.2085 0.1893 0.1694 0.1754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.71798307
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406939.23987118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.53772484
PAW double counting = 61497.96971524 -59874.41246922
entropy T*S EENTRO = -0.02533570
eigenvalues EBANDS = -2315.15065626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.75472032 eV
energy without entropy = -414.72938461 energy(sigma->0) = -414.74627508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17825
total energy-change (2. order) :-0.7781752E+00 (-0.2398094E-01)
number of electron 674.0000010 magnetization 4.8184125
augmentation part 200.0645506 magnetization 2.9815006
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.087322 electrons x Angstroem
Tr[quadrupol] -14255.838970
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000223 eV
added-field ion interaction -2.515621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50001E+00 rms(broyden)= 0.49998E+00
rms(prec ) = 0.51881E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2929
13.7126 4.1361 4.1361 2.1389 1.8110 1.8110 1.0237 1.0237 0.7140 0.7140
0.7379 0.6273 0.6273 0.4461 0.4086 0.4086 0.0879 0.3267 0.3267 0.3411
0.2766 0.2766 0.2575 0.2575 0.2085 0.1893 0.1693 0.1754 0.1243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.13653939
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406907.24206303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.40470315
PAW double counting = 61462.25445217 -59839.03067695
entropy T*S EENTRO = 0.01308780
eigenvalues EBANDS = -2348.91712697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.53289555 eV
energy without entropy = -415.54598335 energy(sigma->0) = -415.53725815
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16945
total energy-change (2. order) :-0.4127673E+00 (-0.1132577E-01)
number of electron 674.0000010 magnetization 4.2502278
augmentation part 200.0806721 magnetization 3.3303373
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.068051 electrons x Angstroem
Tr[quadrupol] -14255.452653
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000135 eV
added-field ion interaction -1.757419 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37904E+00 rms(broyden)= 0.37904E+00
rms(prec ) = 0.39715E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2501
13.7258 4.1330 4.1330 2.1353 1.8110 1.8110 1.0235 1.0235 0.7141 0.7141
0.7378 0.6263 0.6263 0.4462 0.4083 0.4083 0.3267 0.3267 0.3409 0.0879
0.2758 0.2758 0.2575 0.2575 0.2085 0.1893 0.1693 0.1754 0.0240 0.1100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.89482897
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406890.75185309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.86337443
PAW double counting = 61444.75438167 -59821.82342482
entropy T*S EENTRO = 0.00973394
eigenvalues EBANDS = -2365.74089281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.94566283 eV
energy without entropy = -415.95539676 energy(sigma->0) = -415.94890747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11143
total energy-change (2. order) : 0.6662906E-01 (-0.2408084E-03)
number of electron 674.0000010 magnetization 5.8382603
augmentation part 200.0783225 magnetization 5.0413541
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.066655 electrons x Angstroem
Tr[quadrupol] -14255.415015
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000130 eV
added-field ion interaction -1.721380 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37220E+00 rms(broyden)= 0.37220E+00
rms(prec ) = 0.39091E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2290
13.3877 4.0206 4.0206 1.9578 1.8914 1.8914 1.0128 1.0128 0.7240 0.7240
0.5504 0.5504 0.7484 0.6279 0.6279 0.4424 0.4424 0.0879 0.3901 0.3271
0.3271 0.3318 0.2951 0.2770 0.2540 0.2606 0.2085 0.1893 0.1692 0.1744
0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.93087351
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406889.27891369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.92944234
PAW double counting = 61446.73539324 -59823.84376206
entropy T*S EENTRO = 0.00771336
eigenvalues EBANDS = -2367.20796937
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.87903377 eV
energy without entropy = -415.88674712 energy(sigma->0) = -415.88160489
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14679
total energy-change (2. order) :-0.1146678E+00 (-0.1757464E-02)
number of electron 674.0000010 magnetization 4.8980085
augmentation part 200.0815280 magnetization 3.9029525
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.071700 electrons x Angstroem
Tr[quadrupol] -14255.301875
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000150 eV
added-field ion interaction -1.637721 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31242E+00 rms(broyden)= 0.31242E+00
rms(prec ) = 0.33382E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3068
15.4680 4.0473 4.0473 2.2805 2.2805 1.5558 0.9748 0.9748 1.0102 1.0102
0.6933 0.6933 0.7412 0.6508 0.6508 0.4430 0.4430 0.4642 0.0879 0.3272
0.3272 0.3518 0.3071 0.3071 0.2579 0.2579 0.2532 0.2085 0.1893 0.1754
0.1691 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.01451221
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406884.91642713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.81644899
PAW double counting = 61473.67294357 -59850.87702254
entropy T*S EENTRO = 0.01001363
eigenvalues EBANDS = -2371.56235920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.99370156 eV
energy without entropy = -416.00371520 energy(sigma->0) = -415.99703944
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16618
total energy-change (2. order) :-0.2747523E+00 (-0.5735588E-02)
number of electron 674.0000010 magnetization 2.8198029
augmentation part 200.1420424 magnetization 2.0693479
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.080207 electrons x Angstroem
Tr[quadrupol] -14254.321801
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000188 eV
added-field ion interaction -1.592740 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21778E+00 rms(broyden)= 0.21777E+00
rms(prec ) = 0.23006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3282
17.0722 3.9592 3.9592 2.3643 2.3643 1.5127 1.0257 1.0257 1.0211 1.0211
0.7019 0.7019 0.7212 0.6541 0.6541 0.5002 0.4527 0.4527 0.0879 0.3273
0.3273 0.3555 0.3038 0.3038 0.2872 0.2659 0.2485 0.2485 0.2085 0.1893
0.1755 0.1700 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.05945458
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406847.84541677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.27253213
PAW double counting = 61555.08485092 -59933.15031167
entropy T*S EENTRO = 0.00505255
eigenvalues EBANDS = -2407.54280447
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26845383 eV
energy without entropy = -416.27350638 energy(sigma->0) = -416.27013801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15354
total energy-change (2. order) :-0.1738281E+00 (-0.2458418E-02)
number of electron 674.0000010 magnetization 1.7143101
augmentation part 200.1676706 magnetization 1.4328978
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.083675 electrons x Angstroem
Tr[quadrupol] -14253.802258
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000205 eV
added-field ion interaction -0.912633 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16638E+00 rms(broyden)= 0.16637E+00
rms(prec ) = 0.17356E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3494
18.7037 3.8178 3.8178 2.4030 2.4030 1.4869 1.0594 1.0594 1.0644 1.0644
0.7172 0.7172 0.6733 0.6733 0.6766 0.5356 0.4823 0.4823 0.4370 0.0879
0.3272 0.3272 0.3586 0.3182 0.3182 0.2590 0.2590 0.2558 0.2085 0.1893
0.1798 0.1762 0.1691 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.73954579
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406827.37858519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.94170824
PAW double counting = 61580.26210985 -59958.75927372
entropy T*S EENTRO = 0.00200235
eigenvalues EBANDS = -2428.09797813
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.44228191 eV
energy without entropy = -416.44428426 energy(sigma->0) = -416.44294936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14151
total energy-change (2. order) :-0.1906759E+00 (-0.1032995E-02)
number of electron 674.0000010 magnetization 1.5904528
augmentation part 200.1827807 magnetization 1.5915283
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.082107 electrons x Angstroem
Tr[quadrupol] -14253.441464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000197 eV
added-field ion interaction -0.405579 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15208E+00 rms(broyden)= 0.15208E+00
rms(prec ) = 0.15802E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3593
19.9062 3.6811 3.6811 2.4754 2.4754 1.4816 1.0452 1.0452 1.1209 1.1209
0.7944 0.7944 0.6848 0.6848 0.6461 0.5569 0.5569 0.4444 0.4444 0.0879
0.4048 0.3272 0.3272 0.3452 0.3077 0.2847 0.2594 0.2594 0.2521 0.2085
0.1893 0.1755 0.1693 0.1717 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.24660723
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406814.03714914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.67028980
PAW double counting = 61589.92424844 -59968.62674460
entropy T*S EENTRO = 0.00157703
eigenvalues EBANDS = -2441.65997544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63295778 eV
energy without entropy = -416.63453480 energy(sigma->0) = -416.63348345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13309
total energy-change (2. order) :-0.2005277E+00 (-0.7599497E-03)
number of electron 674.0000010 magnetization 2.3494016
augmentation part 200.1976230 magnetization 2.4141783
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.045534 electrons x Angstroem
Tr[quadrupol] -14252.930269
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000061 eV
added-field ion interaction -1.991075 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13308E+00 rms(broyden)= 0.13307E+00
rms(prec ) = 0.14896E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3850
20.9280 3.5860 3.5860 2.6891 2.6891 1.4632 1.2894 1.2894 0.9948 0.9948
0.9538 0.9538 0.6427 0.6427 0.6570 0.6364 0.6364 0.4832 0.4490 0.4490
0.0879 0.3272 0.3272 0.3558 0.3146 0.3146 0.2790 0.2616 0.2508 0.2508
0.2085 0.1893 0.1754 0.1703 0.1689 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.66124715
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406799.74312169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.37930211
PAW double counting = 61608.16556299 -59987.06785778
entropy T*S EENTRO = 0.00105819
eigenvalues EBANDS = -2454.07786539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83348552 eV
energy without entropy = -416.83454372 energy(sigma->0) = -416.83383825
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15168
total energy-change (2. order) :-0.1937180E+00 (-0.2246382E-02)
number of electron 674.0000010 magnetization 2.8056230
augmentation part 200.2158299 magnetization 2.6886804
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.031843 electrons x Angstroem
Tr[quadrupol] -14252.279425
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction -1.962408 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10610E+00 rms(broyden)= 0.10610E+00
rms(prec ) = 0.10864E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3870
21.1447 3.6550 3.6550 2.8627 2.8627 1.4375 1.4123 1.4123 1.0132 1.0132
0.9813 0.9813 0.6644 0.6644 0.6887 0.6887 0.5559 0.5559 0.4508 0.4508
0.0879 0.3273 0.3273 0.3645 0.3330 0.3099 0.3099 0.2653 0.2653 0.2530
0.2479 0.2085 0.1893 0.1754 0.1701 0.1687 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.68994515
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406778.90752505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03179198
PAW double counting = 61641.93146364 -60021.10853675
entropy T*S EENTRO = -0.00015999
eigenvalues EBANDS = -2474.51237138
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02720350 eV
energy without entropy = -417.02704351 energy(sigma->0) = -417.02715017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15134
total energy-change (2. order) :-0.1789637E+00 (-0.2006038E-02)
number of electron 674.0000010 magnetization 3.8259410
augmentation part 200.2270124 magnetization 3.5400982
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.035338 electrons x Angstroem
Tr[quadrupol] -14251.618853
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction -2.388676 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13759E+00 rms(broyden)= 0.13759E+00
rms(prec ) = 0.14645E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3634
20.7114 3.7469 3.7469 3.1759 2.5702 1.6041 1.3634 1.3634 1.0344 1.0344
1.0226 1.0226 0.6794 0.6794 0.7280 0.7280 0.5144 0.4998 0.4998 0.4518
0.4518 0.0879 0.3272 0.3272 0.3730 0.3381 0.3158 0.3158 0.2085 0.2614
0.2614 0.2538 0.2424 0.1893 0.1754 0.1702 0.1688 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.26367052
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406759.57520842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.74371289
PAW double counting = 61648.78715097 -60027.97110522
entropy T*S EENTRO = -0.00040910
eigenvalues EBANDS = -2493.30216774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20616721 eV
energy without entropy = -417.20575811 energy(sigma->0) = -417.20603084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14603
total energy-change (2. order) : 0.5548820E-01 (-0.1608043E-02)
number of electron 674.0000010 magnetization 3.2402158
augmentation part 200.2305196 magnetization 2.6493554
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.032356 electrons x Angstroem
Tr[quadrupol] -14251.297715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction -2.187154 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17072E+00 rms(broyden)= 0.17072E+00
rms(prec ) = 0.17353E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3622
21.0866 3.6935 3.6935 3.4861 2.2098 1.9128 1.2908 1.2908 1.0543 1.0543
1.0901 1.0901 0.7649 0.7649 0.6728 0.6728 0.6314 0.6314 0.5947 0.4546
0.4546 0.0879 0.4051 0.3272 0.3272 0.3403 0.3403 0.3162 0.2911 0.2085
0.2618 0.2618 0.2532 0.2414 0.1893 0.1755 0.1702 0.1688 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.46519808
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406749.82251365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.77667042
PAW double counting = 61638.00567312 -60016.97720990
entropy T*S EENTRO = 0.00204921
eigenvalues EBANDS = -2503.44873518
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15067900 eV
energy without entropy = -417.15272821 energy(sigma->0) = -417.15136207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12756
total energy-change (2. order) :-0.8498808E-01 (-0.6227418E-03)
number of electron 674.0000010 magnetization 1.0144814
augmentation part 200.2330441 magnetization 0.4748037
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.028751 electrons x Angstroem
Tr[quadrupol] -14251.037281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction -1.857688 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13798E+00 rms(broyden)= 0.13798E+00
rms(prec ) = 0.13983E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3852
22.1870 3.6759 3.5666 3.5666 2.2010 2.2010 1.5907 1.0317 1.0317 1.1332
1.1332 1.1112 0.9562 0.9562 0.6645 0.6645 0.6295 0.6295 0.5732 0.5125
0.4479 0.4479 0.0879 0.3272 0.3272 0.3689 0.3525 0.3203 0.3177 0.3032
0.2596 0.2596 0.2542 0.2085 0.2412 0.1893 0.1755 0.1702 0.1688 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.79467052
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406741.33622820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.67936474
PAW double counting = 61622.59898234 -60001.43928211
entropy T*S EENTRO = 0.00171615
eigenvalues EBANDS = -2512.38307942
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23566708 eV
energy without entropy = -417.23738323 energy(sigma->0) = -417.23623913
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13962
total energy-change (2. order) :-0.1194797E+00 (-0.1340411E-02)
number of electron 674.0000010 magnetization -0.2239513
augmentation part 200.2368833 magnetization -0.3381666
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.029793 electrons x Angstroem
Tr[quadrupol] -14250.789701
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction -1.836091 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59511E-01 rms(broyden)= 0.59509E-01
rms(prec ) = 0.62068E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3988
22.8439 4.0824 3.5427 3.5427 2.5473 2.5473 1.4679 1.0392 1.0392 1.0752
1.0752 1.0624 1.0624 0.6672 0.6672 0.7454 0.7454 0.6860 0.5991 0.5991
0.4532 0.4532 0.0879 0.4041 0.3272 0.3272 0.3423 0.3423 0.3119 0.3119
0.2085 0.2640 0.2640 0.2538 0.2520 0.2408 0.1893 0.1755 0.1702 0.1688
0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.81626643
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406733.35889750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55777944
PAW double counting = 61598.72139323 -59977.45815176
entropy T*S EENTRO = -0.00067425
eigenvalues EBANDS = -2520.48105125
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35514676 eV
energy without entropy = -417.35447251 energy(sigma->0) = -417.35492201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12685
total energy-change (2. order) :-0.4442237E-01 (-0.6202524E-03)
number of electron 674.0000010 magnetization 0.0518472
augmentation part 200.2388871 magnetization 0.2117661
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.041911 electrons x Angstroem
Tr[quadrupol] -14250.523249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000051 eV
added-field ion interaction -2.457887 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67619E-01 rms(broyden)= 0.67617E-01
rms(prec ) = 0.68888E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3974
22.9680 4.4137 3.5550 3.5550 2.6782 2.6782 1.4653 1.0556 1.0556 1.0939
1.0939 0.9303 0.9303 0.8896 0.8896 0.6706 0.6706 0.6253 0.6253 0.6291
0.4494 0.4494 0.4607 0.4607 0.0879 0.3272 0.3272 0.3485 0.3485 0.3079
0.3079 0.2085 0.2627 0.2627 0.2525 0.2490 0.2401 0.1893 0.1755 0.1702
0.1688 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.19444431
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406725.73212305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51738921
PAW double counting = 61586.19791972 -59964.86029293
entropy T*S EENTRO = -0.00055769
eigenvalues EBANDS = -2527.56453760
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39956913 eV
energy without entropy = -417.39901144 energy(sigma->0) = -417.39938323
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11555
total energy-change (2. order) :-0.3867275E-01 (-0.3346047E-03)
number of electron 674.0000010 magnetization -0.4353592
augmentation part 200.2367261 magnetization -0.3153427
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.053744 electrons x Angstroem
Tr[quadrupol] -14250.381082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000085 eV
added-field ion interaction -2.991461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48914E-01 rms(broyden)= 0.48913E-01
rms(prec ) = 0.52212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4362
23.5949 5.5062 3.5585 3.5585 2.7138 2.7138 1.5679 1.0418 1.0418 1.1429
1.1429 1.0869 1.0869 1.0037 1.0037 0.6650 0.6650 0.6822 0.6822 0.5538
0.5538 0.5136 0.4520 0.4520 0.0879 0.3924 0.3272 0.3272 0.3550 0.3210
0.3103 0.3103 0.2085 0.2624 0.2624 0.2532 0.2463 0.2395 0.1893 0.1755
0.1702 0.1688 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.66083792
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406721.97394390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.48556424
PAW double counting = 61587.24483082 -59965.83834912
entropy T*S EENTRO = -0.00054775
eigenvalues EBANDS = -2530.86482299
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43824188 eV
energy without entropy = -417.43769413 energy(sigma->0) = -417.43805930
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12559
total energy-change (2. order) :-0.1402122E+00 (-0.9339576E-03)
number of electron 674.0000010 magnetization -0.3989903
augmentation part 200.2264985 magnetization -0.1731370
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.067336 electrons x Angstroem
Tr[quadrupol] -14250.139686
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000133 eV
added-field ion interaction -3.346191 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41205E-01 rms(broyden)= 0.41204E-01
rms(prec ) = 0.42863E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4617
23.8059 6.8555 3.5586 3.5586 2.6320 2.6320 1.7328 1.4595 1.4595 1.0489
1.0489 1.0420 1.0420 0.9600 0.9600 0.6656 0.6656 0.7094 0.7094 0.5683
0.5683 0.5491 0.4516 0.4516 0.4609 0.0879 0.3272 0.3272 0.3525 0.3355
0.3355 0.3078 0.3078 0.2085 0.2623 0.2623 0.2529 0.2463 0.2393 0.1893
0.1755 0.1702 0.1688 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.30605963
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406714.99494424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35996271
PAW double counting = 61592.23190970 -59970.76878455
entropy T*S EENTRO = 0.00007082
eigenvalues EBANDS = -2537.56091701
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.57845405 eV
energy without entropy = -417.57852487 energy(sigma->0) = -417.57847766
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11786
total energy-change (2. order) :-0.1242859E+00 (-0.4156729E-03)
number of electron 674.0000010 magnetization -0.0932382
augmentation part 200.2225593 magnetization 0.0909938
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.077571 electrons x Angstroem
Tr[quadrupol] -14250.032525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000176 eV
added-field ion interaction -3.623385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26912E-01 rms(broyden)= 0.26911E-01
rms(prec ) = 0.27675E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4897
23.3929 7.9872 3.3184 3.3184 2.4231 1.8821 1.8821 0.9736 0.9736 1.0875
1.0875 0.9105 0.9105 0.7346 0.7346 0.6747 0.6747 0.4796 0.4796 0.0823
0.4672 0.4483 0.4388 0.3640 0.3416 0.1639 0.1687 0.1707 0.1762 0.1891
0.2107 0.3053 0.3053 0.2921 0.2729 0.2695 0.2393 0.2457 0.2541 0.2592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.02882254
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406712.00843937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23947233
PAW double counting = 61598.45680062 -59976.99040112
entropy T*S EENTRO = 0.00007980
eigenvalues EBANDS = -2540.27726366
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70273997 eV
energy without entropy = -417.70281977 energy(sigma->0) = -417.70276657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11483
total energy-change (2. order) :-0.8853730E-01 (-0.2801892E-03)
number of electron 674.0000010 magnetization -0.1674963
augmentation part 200.2215210 magnetization -0.0920339
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.089058 electrons x Angstroem
Tr[quadrupol] -14250.031262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000232 eV
added-field ion interaction -3.894208 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18480E-01 rms(broyden)= 0.18479E-01
rms(prec ) = 0.19051E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5118
23.6165 9.2696 3.3235 3.3235 2.4402 1.9677 1.9677 0.9753 0.9753 1.0897
1.0897 0.9377 0.7279 0.7279 0.7744 0.7744 0.7147 0.7147 0.5169 0.4668
0.4668 0.0826 0.4461 0.3745 0.3745 0.3316 0.1639 0.1762 0.1687 0.1707
0.1891 0.2107 0.3070 0.3018 0.2801 0.2801 0.2392 0.2457 0.2541 0.2629
0.2614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.75794309
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406712.06463973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15838152
PAW double counting = 61602.37337913 -59980.90484485
entropy T*S EENTRO = -0.00010863
eigenvalues EBANDS = -2539.95957670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79127727 eV
energy without entropy = -417.79116864 energy(sigma->0) = -417.79124106
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10583
total energy-change (2. order) :-0.3678663E-01 (-0.5511566E-04)
number of electron 674.0000010 magnetization -0.3092223
augmentation part 200.2223486 magnetization -0.2304453
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.095875 electrons x Angstroem
Tr[quadrupol] -14250.023118
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000269 eV
added-field ion interaction -3.906244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14819E-01 rms(broyden)= 0.14818E-01
rms(prec ) = 0.16366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5170
23.7456 10.0038 3.3258 3.3258 2.4602 2.0125 2.0125 1.1356 1.1356 0.9715
0.9715 1.0243 0.9092 0.9092 0.7282 0.7282 0.6969 0.6969 0.5097 0.4644
0.4644 0.0827 0.4548 0.4189 0.3652 0.3323 0.3323 0.1639 0.1687 0.1707
0.1762 0.1891 0.2107 0.3026 0.3026 0.2817 0.2392 0.2456 0.2542 0.2675
0.2645 0.2596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.74587062
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406711.72386319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12490200
PAW double counting = 61602.41009601 -59980.96094979
entropy T*S EENTRO = -0.00008438
eigenvalues EBANDS = -2540.27222407
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82806390 eV
energy without entropy = -417.82797952 energy(sigma->0) = -417.82803578
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10639
total energy-change (2. order) :-0.2924212E-01 (-0.3754329E-04)
number of electron 674.0000010 magnetization -0.1576182
augmentation part 200.2230810 magnetization -0.0571166
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.102194 electrons x Angstroem
Tr[quadrupol] -14250.037951
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000306 eV
added-field ion interaction -3.858809 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15343E-01 rms(broyden)= 0.15343E-01
rms(prec ) = 0.17316E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5147
23.5635 10.6668 3.3523 3.3523 2.3016 2.1646 1.9386 1.4221 1.1337 1.1337
0.9729 0.9729 0.8882 0.8882 0.7365 0.7365 0.7563 0.7563 0.6031 0.0833
0.4750 0.4750 0.4383 0.4383 0.3953 0.3661 0.3407 0.1639 0.1687 0.1708
0.1762 0.1891 0.2108 0.3057 0.3057 0.2916 0.2800 0.2391 0.2663 0.2457
0.2596 0.2529 0.2558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.79326831
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406712.04367113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10175321
PAW double counting = 61601.37719303 -59979.95662684
entropy T*S EENTRO = -0.00010489
eigenvalues EBANDS = -2539.97730661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85730602 eV
energy without entropy = -417.85720113 energy(sigma->0) = -417.85727106
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10939
total energy-change (2. order) :-0.2446151E-01 (-0.3207396E-04)
number of electron 674.0000010 magnetization -0.0120185
augmentation part 200.2225716 magnetization 0.0464057
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.107854 electrons x Angstroem
Tr[quadrupol] -14250.066156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000340 eV
added-field ion interaction -3.750707 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10165E-01 rms(broyden)= 0.10165E-01
rms(prec ) = 0.12367E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5134
23.4105 11.1606 3.3686 3.3686 2.4269 2.4269 1.7726 1.7726 1.1377 1.1377
0.9708 0.9708 0.9027 0.9027 0.7411 0.7411 0.7747 0.7747 0.6470 0.0840
0.4915 0.4915 0.4354 0.4354 0.4218 0.3642 0.3642 0.3314 0.1639 0.1687
0.1708 0.1762 0.1891 0.2108 0.3085 0.2975 0.2861 0.2826 0.2627 0.2627
0.2390 0.2536 0.2454 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.90133543
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406712.76570866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08285179
PAW double counting = 61601.48198813 -59980.07120635
entropy T*S EENTRO = -0.00014545
eigenvalues EBANDS = -2539.35907133
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.88176754 eV
energy without entropy = -417.88162209 energy(sigma->0) = -417.88171906
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10929
total energy-change (2. order) :-0.1301972E-01 (-0.2339150E-04)
number of electron 674.0000010 magnetization -0.0833013
augmentation part 200.2222489 magnetization -0.0654546
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.112022 electrons x Angstroem
Tr[quadrupol] -14250.101682
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000367 eV
added-field ion interaction -3.561422 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59562E-02 rms(broyden)= 0.59557E-02
rms(prec ) = 0.68671E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3997
18.1525 9.9654 2.8972 2.8972 2.4240 2.0039 2.0039 0.9869 0.9869 1.1042
1.1042 0.8340 0.8340 0.9068 0.9068 0.7503 0.5812 0.5103 0.5103 0.4073
0.4073 0.1049 0.3923 0.3633 0.3633 0.1639 0.1891 0.1770 0.1683 0.1706
0.3261 0.2903 0.2903 0.2950 0.2784 0.2643 0.2521 0.2459 0.2406 0.2392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.09059442
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406713.63417481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07504791
PAW double counting = 61601.13018812 -59979.72292535
entropy T*S EENTRO = -0.00024082
eigenvalues EBANDS = -2538.68146562
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.89478725 eV
energy without entropy = -417.89454644 energy(sigma->0) = -417.89470698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9842
total energy-change (2. order) :-0.3570377E-02 (-0.8552688E-05)
number of electron 674.0000010 magnetization -0.0492405
augmentation part 200.2218885 magnetization -0.0211003
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.115069 electrons x Angstroem
Tr[quadrupol] -14250.151422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000387 eV
added-field ion interaction -3.314990 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40602E-02 rms(broyden)= 0.40599E-02
rms(prec ) = 0.42287E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4060
18.2478 10.7498 2.8199 2.8199 2.6112 1.9863 1.9863 0.9920 0.9920 1.1190
1.1190 0.8387 0.8387 0.9472 0.9472 0.8010 0.6739 0.5379 0.4500 0.4500
0.5009 0.0971 0.4278 0.3953 0.3623 0.3623 0.1640 0.1760 0.1682 0.1705
0.1891 0.3120 0.2908 0.2908 0.2950 0.2764 0.2648 0.2521 0.2459 0.2382
0.2392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.33700584
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406714.90971967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08029806
PAW double counting = 61598.69693471 -59977.29379668
entropy T*S EENTRO = -0.00017531
eigenvalues EBANDS = -2537.65709348
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.89835763 eV
energy without entropy = -417.89818232 energy(sigma->0) = -417.89829919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8547
total energy-change (2. order) :-0.2600709E-02 (-0.5968981E-05)
number of electron 674.0000010 magnetization -0.0160517
augmentation part 200.2210902 magnetization 0.0009272
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.117863 electrons x Angstroem
Tr[quadrupol] -14250.180015
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000406 eV
added-field ion interaction -3.043813 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29794E-02 rms(broyden)= 0.29793E-02
rms(prec ) = 0.31391E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4033
18.0330 11.2125 2.8022 2.8022 2.6754 2.1024 2.1024 0.9956 0.9956 1.0718
1.0718 1.0689 1.0689 0.8392 0.8392 0.8397 0.8397 0.5918 0.4998 0.4998
0.4348 0.4348 0.0970 0.3916 0.3545 0.3545 0.3610 0.1891 0.1640 0.1760
0.1682 0.1705 0.2910 0.2910 0.3025 0.2921 0.2754 0.2648 0.2521 0.2458
0.2383 0.2392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.60816365
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406715.51799342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08065636
PAW double counting = 61598.87478004 -59977.47615680
entropy T*S EENTRO = -0.00019358
eigenvalues EBANDS = -2537.31840350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.90095834 eV
energy without entropy = -417.90076476 energy(sigma->0) = -417.90089381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7720
total energy-change (2. order) :-0.9597113E-03 (-0.2779250E-05)
number of electron 674.0000010 magnetization -0.0155195
augmentation part 200.2207322 magnetization -0.0081568
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.119904 electrons x Angstroem
Tr[quadrupol] -14250.224722
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000421 eV
added-field ion interaction -2.381028 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20283E-02 rms(broyden)= 0.20281E-02
rms(prec ) = 0.23258E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3931
18.0258 11.3398 2.8056 2.8056 2.7103 2.2286 2.0422 1.3804 0.9998 0.9998
1.0548 1.0548 1.0641 0.8269 0.8269 0.8762 0.8762 0.6238 0.5487 0.4995
0.4397 0.4397 0.0982 0.3900 0.3683 0.3538 0.3538 0.1891 0.1640 0.1760
0.1705 0.1682 0.3257 0.3083 0.2921 0.2921 0.2757 0.2676 0.2676 0.2482
0.2456 0.2383 0.2392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.27093449
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406715.97571368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08125737
PAW double counting = 61598.73126346 -59977.33518030
entropy T*S EENTRO = -0.00021483
eigenvalues EBANDS = -2537.52245345
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.90191805 eV
energy without entropy = -417.90170322 energy(sigma->0) = -417.90184644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6839
total energy-change (2. order) :-0.5555206E-03 (-0.1080561E-05)
number of electron 674.0000010 magnetization -0.0259765
augmentation part 200.2208466 magnetization -0.0197221
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.122958 electrons x Angstroem
Tr[quadrupol] -14249.979545
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000442 eV
added-field ion interaction -7.210857 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28076E-02 rms(broyden)= 0.28075E-02
rms(prec ) = 0.38917E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3917
18.0837 11.3266 2.8234 2.8234 2.9275 2.2465 2.2465 1.5863 0.9864 0.9864
1.0769 1.0769 1.1017 0.8328 0.8328 0.8791 0.8791 0.6347 0.6293 0.4843
0.4843 0.0802 0.4391 0.4391 0.3996 0.3657 0.3657 0.3659 0.1639 0.1756
0.1682 0.1707 0.1891 0.3025 0.3025 0.3040 0.2928 0.2727 0.2633 0.2543
0.2490 0.2456 0.2369 0.2392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.44108382
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406716.16820874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08116877
PAW double counting = 61598.55194704 -59977.15822874
entropy T*S EENTRO = -0.00021638
eigenvalues EBANDS = -2532.49820823
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.90247357 eV
energy without entropy = -417.90225719 energy(sigma->0) = -417.90240144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6655
total energy-change (2. order) :-0.6082414E-03 (-0.6652074E-06)
number of electron 674.0000010 magnetization -0.0335658
augmentation part 200.2208382 magnetization -0.0262495
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.125928 electrons x Angstroem
Tr[quadrupol] -14249.868152
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000464 eV
added-field ion interaction -9.639386 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28580E-02 rms(broyden)= 0.28580E-02
rms(prec ) = 0.37181E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1096
12.1257 3.0229 3.0229 2.4560 2.4560 2.6601 1.9453 1.9453 1.0095 1.0095
0.9334 0.9334 0.9704 0.7423 0.7423 0.7186 0.7186 0.6408 0.5503 0.0802
0.4466 0.4466 0.4253 0.3714 0.1640 0.1755 0.1685 0.1702 0.3277 0.3277
0.3186 0.3142 0.2948 0.2725 0.2649 0.2498 0.2366 0.2436 0.2436 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.01253329
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406716.42776001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08146078
PAW double counting = 61598.17473132 -59976.78178368
entropy T*S EENTRO = -0.00021459
eigenvalues EBANDS = -2529.81023782
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.90308181 eV
energy without entropy = -417.90286723 energy(sigma->0) = -417.90301028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6549
total energy-change (2. order) :-0.4118278E-03 (-0.5341898E-06)
number of electron 674.0000010 magnetization -0.0274158
augmentation part 200.2210237 magnetization -0.0181080
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.126513 electrons x Angstroem
Tr[quadrupol] -14249.832714
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000468 eV
added-field ion interaction -10.439063 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20547E-02 rms(broyden)= 0.20545E-02
rms(prec ) = 0.20825E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1058
12.1728 3.0606 3.0606 2.5284 2.5284 2.7560 1.9720 1.9720 1.0189 1.0189
1.0912 0.9323 0.9323 0.7368 0.7368 0.7367 0.7367 0.6423 0.0420 0.5508
0.4837 0.4837 0.4099 0.4099 0.1640 0.1754 0.1700 0.1685 0.3452 0.3266
0.3266 0.3147 0.2929 0.2929 0.2754 0.2641 0.2317 0.2505 0.2448 0.2399
0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.21285155
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406716.54304576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08128796
PAW double counting = 61598.17433290 -59976.78275426
entropy T*S EENTRO = -0.00020674
eigenvalues EBANDS = -2528.89414820
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.90349364 eV
energy without entropy = -417.90328691 energy(sigma->0) = -417.90342473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5954
total energy-change (2. order) :-0.3636147E-03 (-0.3079423E-06)
number of electron 674.0000010 magnetization -0.0287655
augmentation part 200.2210235 magnetization -0.0210221
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.126643 electrons x Angstroem
Tr[quadrupol] -14249.814169
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000469 eV
added-field ion interaction -10.827670 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20190E-02 rms(broyden)= 0.20188E-02
rms(prec ) = 0.23256E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1079
12.2042 2.8604 2.8604 3.1422 3.1422 2.6555 1.9119 1.9119 1.0038 1.0038
1.2169 0.9362 0.9362 0.7863 0.7863 0.6557 0.6557 0.6647 0.6389 0.0289
0.5595 0.5202 0.4080 0.4080 0.1640 0.1687 0.1697 0.1752 0.3512 0.3226
0.3226 0.3226 0.3086 0.3086 0.2839 0.2251 0.2734 0.2648 0.2490 0.2442
0.2399 0.2399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.82424395
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406716.62024631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08122076
PAW double counting = 61598.17396301 -59976.78148395
entropy T*S EENTRO = -0.00020920
eigenvalues EBANDS = -2528.42953440
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.90385726 eV
energy without entropy = -417.90364805 energy(sigma->0) = -417.90378752
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5091
total energy-change (2. order) :-0.3043051E-03 (-0.1310843E-06)
number of electron 674.0000010 magnetization -0.0219977
augmentation part 200.2210308 magnetization -0.0133062
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.126549 electrons x Angstroem
Tr[quadrupol] -14249.811709
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000469 eV
added-field ion interaction -10.819587 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18366E-02 rms(broyden)= 0.18365E-02
rms(prec ) = 0.22270E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0994
12.2305 2.8993 2.8993 3.1230 3.1230 2.6574 1.8706 1.8706 1.3472 0.9865
0.9865 0.9503 0.9503 0.9924 0.6811 0.6811 0.7107 0.7107 0.6397 0.0279
0.5119 0.5119 0.4976 0.4379 0.4057 0.1640 0.1686 0.1697 0.1754 0.2068
0.3344 0.3344 0.3278 0.3209 0.3121 0.2995 0.2730 0.2652 0.2402 0.2402
0.2413 0.2485 0.2503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.83232758
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406716.62139839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08072854
PAW double counting = 61598.18844203 -59976.79519529
entropy T*S EENTRO = -0.00021518
eigenvalues EBANDS = -2528.43703975
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.90416156 eV
energy without entropy = -417.90394639 energy(sigma->0) = -417.90408984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3735
total energy-change (2. order) :-0.8699790E-04 (-0.4415459E-07)
number of electron 674.0000010 magnetization -0.0205961
augmentation part 200.2210133 magnetization -0.0136918
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.126810 electrons x Angstroem
Tr[quadrupol] -14249.808387
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000470 eV
added-field ion interaction -10.841927 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99489E-03 rms(broyden)= 0.99467E-03
rms(prec ) = 0.10193E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1104
12.2648 2.8665 2.8665 3.3267 3.3267 2.6916 2.1285 1.6776 1.6776 0.9744
0.9744 0.9699 0.9699 0.9999 0.8757 0.6887 0.6887 0.0312 0.6611 0.6294
0.6294 0.5380 0.5380 0.5427 0.3907 0.3907 0.1640 0.1690 0.1690 0.1754
0.1905 0.3370 0.3246 0.3246 0.3269 0.3000 0.3012 0.2724 0.2652 0.2399
0.2399 0.2421 0.2482 0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.80998601
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406716.62121534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08050171
PAW double counting = 61598.19809987 -59976.80365195
entropy T*S EENTRO = -0.00021590
eigenvalues EBANDS = -2528.41594185
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.90424856 eV
energy without entropy = -417.90403265 energy(sigma->0) = -417.90417659
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4731
total energy-change (2. order) :-0.2119671E-03 (-0.1229802E-06)
number of electron 674.0000010 magnetization -0.0167550
augmentation part 200.2209431 magnetization -0.0104627
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.126948 electrons x Angstroem
Tr[quadrupol] -14249.807211
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000471 eV
added-field ion interaction -10.853781 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96595E-03 rms(broyden)= 0.96575E-03
rms(prec ) = 0.10267E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0766
11.8052 3.8772 3.8772 2.3066 1.3863 1.3863 1.8587 1.4041 1.2383 1.1275
1.1275 0.7234 0.7234 0.8543 0.8144 0.8144 0.6034 0.6034 0.0289 0.6253
0.5728 0.4388 0.3910 0.1640 0.1688 0.1753 0.1891 0.3455 0.3455 0.3518
0.3278 0.3169 0.3026 0.2850 0.2712 0.2646 0.2385 0.2391 0.2452 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.79813080
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406716.71480702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08071163
PAW double counting = 61598.12927653 -59976.73411407
entropy T*S EENTRO = -0.00021882
eigenvalues EBANDS = -2528.31162848
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.90446053 eV
energy without entropy = -417.90424171 energy(sigma->0) = -417.90438759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4119
total energy-change (2. order) :-0.1141798E-03 (-0.7851400E-07)
number of electron 674.0000010 magnetization -0.0199751
augmentation part 200.2209227 magnetization -0.0148368
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.126808 electrons x Angstroem
Tr[quadrupol] -14249.824323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000470 eV
added-field ion interaction -10.463448 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79877E-03 rms(broyden)= 0.79853E-03
rms(prec ) = 0.90899E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0829
11.9292 4.2123 4.2123 2.2833 1.8590 1.3582 1.3582 1.4072 1.4072 1.0766
1.0766 0.7314 0.7314 0.8777 0.8182 0.8182 0.6380 0.6380 0.6415 0.0313
0.5733 0.4679 0.4244 0.1640 0.1690 0.1752 0.1891 0.3590 0.3590 0.3491
0.3491 0.3162 0.3162 0.2940 0.2847 0.2695 0.2651 0.2382 0.2391 0.2453
0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.18846497
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406716.75652885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08081731
PAW double counting = 61598.13921446 -59976.74350257
entropy T*S EENTRO = -0.00021764
eigenvalues EBANDS = -2528.66101129
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.90457471 eV
energy without entropy = -417.90435706 energy(sigma->0) = -417.90450216
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2659
total energy-change (2. order) :-0.9765083E-04 (-0.9758668E-08)
number of electron 674.0000010 magnetization -0.0141753
augmentation part 200.2209160 magnetization -0.0083288
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.126747 electrons x Angstroem
Tr[quadrupol] -14249.841132
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000470 eV
added-field ion interaction -10.080254 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83168E-03 rms(broyden)= 0.83145E-03
rms(prec ) = 0.84109E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0914
11.9303 4.4234 4.4234 2.3031 2.0716 1.3445 1.3445 1.4717 1.4717 1.1365
1.1365 0.7259 0.7259 0.8790 0.8428 0.8428 0.6248 0.6248 0.6289 0.6289
0.5885 0.0207 0.4778 0.4097 0.3551 0.3551 0.3435 0.3435 0.1640 0.1690
0.1755 0.1866 0.3181 0.3022 0.2880 0.2736 0.2646 0.2585 0.2333 0.2391
0.2457 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.57165881
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406716.75565826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08069879
PAW double counting = 61598.10971718 -59976.71406606
entropy T*S EENTRO = -0.00021859
eigenvalues EBANDS = -2529.04499314
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.90467236 eV
energy without entropy = -417.90445377 energy(sigma->0) = -417.90459949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4017
total energy-change (2. order) :-0.8911352E-04 (-0.7550206E-07)
number of electron 674.0000010 magnetization -0.0113766
augmentation part 200.2208834 magnetization -0.0072384
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.126654 electrons x Angstroem
Tr[quadrupol] -14249.857458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000469 eV
added-field ion interaction -9.694974 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56443E-03 rms(broyden)= 0.56409E-03
rms(prec ) = 0.56875E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0976
11.9911 4.5816 4.5816 2.3071 2.0764 1.3963 1.3963 1.5305 1.5305 1.2232
1.2232 0.7267 0.7267 0.8962 0.8495 0.8495 0.7331 0.7331 0.6375 0.5786
0.5786 0.0353 0.5414 0.4427 0.1640 0.1690 0.1755 0.1865 0.3734 0.3627
0.3279 0.3279 0.3181 0.3120 0.2906 0.2847 0.2286 0.2696 0.2657 0.2386
0.2420 0.2488 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.95694028
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406716.78811933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08076255
PAW double counting = 61598.14119057 -59976.74537770
entropy T*S EENTRO = -0.00021876
eigenvalues EBANDS = -2529.39812798
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.90476147 eV
energy without entropy = -417.90454271 energy(sigma->0) = -417.90468855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) :-0.5005802E-04 (-0.3407493E-07)
number of electron 674.0000010 magnetization -0.0101171
augmentation part 200.2208855 magnetization -0.0067767
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.126583 electrons x Angstroem
Tr[quadrupol] -14249.874873
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000469 eV
added-field ion interaction -9.311846 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43520E-03 rms(broyden)= 0.43477E-03
rms(prec ) = 0.44310E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0938
12.0015 4.7074 4.7074 2.3182 2.0450 1.4440 1.4440 1.5619 1.5619 1.2986
1.2986 0.7255 0.7255 0.8947 0.8511 0.8511 0.7653 0.7653 0.6417 0.5706
0.5706 0.0379 0.5521 0.4530 0.3295 0.3295 0.3787 0.3601 0.1640 0.1695
0.1754 0.1864 0.3300 0.3188 0.3016 0.2221 0.2888 0.2785 0.2333 0.2385
0.2457 0.2529 0.2665 0.2643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.34006819
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406716.80678925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08079462
PAW double counting = 61598.15528102 -59976.75950894
entropy T*S EENTRO = -0.00022090
eigenvalues EBANDS = -2529.76262516
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.90481153 eV
energy without entropy = -417.90459062 energy(sigma->0) = -417.90473789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2988
total energy-change (2. order) :-0.4013210E-04 (-0.2378328E-07)
number of electron 674.0000010 magnetization -0.0043643
augmentation part 200.2208958 magnetization -0.0014693
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.126466 electrons x Angstroem
Tr[quadrupol] -14249.892762
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000468 eV
added-field ion interaction -8.925878 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38768E-03 rms(broyden)= 0.38719E-03
rms(prec ) = 0.39022E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1602
12.2818 5.2643 4.8305 3.1062 2.0582 1.4997 1.4997 1.3007 1.1167 1.1167
0.9082 0.8925 0.8925 0.6860 0.6860 0.7572 0.6323 0.6323 0.5565 0.0366
0.4337 0.4337 0.3806 0.3180 0.3180 0.3418 0.3418 0.1616 0.1638 0.1909
0.1728 0.3241 0.2912 0.2812 0.2701 0.2605 0.2331 0.2508 0.2465 0.2385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.72603742
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406716.81760000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08079783
PAW double counting = 61598.15307673 -59976.75729873
entropy T*S EENTRO = -0.00022010
eigenvalues EBANDS = -2530.13783371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.90485166 eV
energy without entropy = -417.90463156 energy(sigma->0) = -417.90477829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3874
total energy-change (2. order) :-0.2404509E-04 (-0.5271300E-07)
number of electron 674.0000010 magnetization -0.0021485
augmentation part 200.2208823 magnetization -0.0007533
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.126363 electrons x Angstroem
Tr[quadrupol] -14249.929493
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000467 eV
added-field ion interaction -8.164600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14161E-03 rms(broyden)= 0.14026E-03
rms(prec ) = 0.14603E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1574
12.2659 5.5325 4.5169 3.7178 2.0454 1.4987 1.4987 1.2856 1.0711 1.0711
0.9649 0.9204 0.9204 0.6916 0.6916 0.7986 0.6261 0.6261 0.0353 0.5583
0.4765 0.4765 0.3983 0.3079 0.3079 0.1720 0.1659 0.1638 0.1915 0.3571
0.3571 0.3284 0.3284 0.3007 0.2845 0.2682 0.2631 0.2340 0.2504 0.2468
0.2386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.48731629
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406716.84588330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08092662
PAW double counting = 61598.20384065 -59976.80817846
entropy T*S EENTRO = -0.00022218
eigenvalues EBANDS = -2530.87086421
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.90487571 eV
energy without entropy = -417.90465352 energy(sigma->0) = -417.90480164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3216
total energy-change (2. order) :-0.2596066E-04 (-0.3390343E-07)
number of electron 674.0000010 magnetization -0.0024601
augmentation part 200.2208538 magnetization -0.0016586
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.126295 electrons x Angstroem
Tr[quadrupol] -14249.966381
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000467 eV
added-field ion interaction -7.406541 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90440E-04 rms(broyden)= 0.88333E-04
rms(prec ) = 0.92316E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1638
12.2607 5.6350 4.4958 3.8518 2.2062 1.6044 1.5060 1.5060 1.2704 1.0762
1.0762 0.7086 0.7086 0.8507 0.8507 0.7214 0.7214 0.6994 0.0377 0.5748
0.5535 0.3772 0.3772 0.4057 0.4057 0.1726 0.1639 0.1639 0.1909 0.3497
0.3347 0.3347 0.3210 0.3210 0.2864 0.2688 0.2688 0.2330 0.2384 0.2443
0.2544 0.2512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.24537576
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406716.85646875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08098404
PAW double counting = 61598.22988754 -59976.83431626
entropy T*S EENTRO = -0.00022197
eigenvalues EBANDS = -2531.61833092
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.90490167 eV
energy without entropy = -417.90467970 energy(sigma->0) = -417.90482768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2613
total energy-change (2. order) :-0.1744132E-04 (-0.1046471E-07)
number of electron 674.0000010 magnetization -0.0017551
augmentation part 200.2208468 magnetization -0.0009856
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.126205 electrons x Angstroem
Tr[quadrupol] -14250.003816
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000466 eV
added-field ion interaction -6.648161 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13173E-03 rms(broyden)= 0.13029E-03
rms(prec ) = 0.16895E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1722
12.2628 5.8617 4.4097 4.4097 2.1388 1.8314 1.4984 1.4984 1.0805 1.0805
1.2045 1.1256 0.7072 0.7072 0.8819 0.7580 0.7580 0.6272 0.6272 0.5723
0.0371 0.4824 0.3824 0.3824 0.3822 0.3822 0.3558 0.3255 0.3255 0.1710
0.1637 0.1639 0.1924 0.3231 0.2911 0.2772 0.2722 0.2291 0.2557 0.2348
0.2506 0.2454 0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.00375639
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406716.86091718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08099671
PAW double counting = 61598.22371129 -59976.82831180
entropy T*S EENTRO = -0.00022344
eigenvalues EBANDS = -2532.37211998
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.90491911 eV
energy without entropy = -417.90469567 energy(sigma->0) = -417.90484463
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3006
total energy-change (2. order) :-0.1337608E-04 (-0.2312388E-07)
number of electron 674.0000010 magnetization -0.0020626
augmentation part 200.2208349 magnetization -0.0015261
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.126194 electrons x Angstroem
Tr[quadrupol] -14250.060037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000466 eV
added-field ion interaction -5.518056 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60688E-04 rms(broyden)= 0.57502E-04
rms(prec ) = 0.59700E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1772
12.2608 6.2974 4.2727 4.2727 2.1997 2.1997 1.5219 1.5219 1.0664 1.0664
1.1872 1.1872 0.7286 0.7286 0.8817 0.8231 0.8231 0.6539 0.6539 0.5895
0.5895 0.0399 0.4115 0.4115 0.4070 0.3629 0.3629 0.3256 0.3256 0.3458
0.3224 0.1645 0.1637 0.1716 0.1858 0.2022 0.2907 0.2781 0.2712 0.2557
0.2504 0.2474 0.2360 0.2383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.13386081
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406716.86022256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08099680
PAW double counting = 61598.22516416 -59976.82979577
entropy T*S EENTRO = -0.00022291
eigenvalues EBANDS = -2533.50290192
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.90493248 eV
energy without entropy = -417.90470957 energy(sigma->0) = -417.90485818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2489
total energy-change (2. order) :-0.5748676E-05 (-0.9200895E-08)
number of electron 674.0000010 magnetization -0.0020626
augmentation part 200.2208349 magnetization -0.0015261
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.126188 electrons x Angstroem
Tr[quadrupol] -14250.116825
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000466 eV
added-field ion interaction -4.388284 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.26363312
Ewald energy TEWEN = 356805.89755558
-Hartree energ DENC = -406716.85915406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08098197
PAW double counting = 61598.21394847 -59976.81860730
entropy T*S EENTRO = -0.00022309
eigenvalues EBANDS = -2534.63370623
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.90493823 eV
energy without entropy = -417.90471514 energy(sigma->0) = -417.90486387
--------------------------------------------------------------------------------------------------------
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 -73.8371 2 -73.8389 3 -73.8403 4 -73.8433 5 -73.8259
6 -73.8155 7 -73.8253 8 -73.8277 9 -73.8497 10 -73.8325
11 -73.8494 12 -73.8195 13 -73.8412 14 -73.8463 15 -73.8500
16 -73.8366 17 -74.3634 18 -74.3662 19 -74.3486 20 -74.3378
21 -74.3662 22 -74.3604 23 -74.3451 24 -74.3635 25 -74.3323
26 -74.3562 27 -74.3538 28 -74.3595 29 -74.3695 30 -74.3677
31 -74.3627 32 -74.3289 33 -74.3584 34 -74.3496 35 -74.3623
36 -74.3650 37 -74.3606 38 -74.3544 39 -74.3555 40 -74.3634
41 -74.3383 42 -74.3477 43 -74.3478 44 -74.3346 45 -74.3301
46 -74.3532 47 -74.3823 48 -74.3523 49 -73.8427 50 -73.8579
51 -73.8547 52 -73.8708 53 -74.2384 54 -73.8242 55 -73.8456
56 -73.8645 57 -73.8689 58 -73.8481 59 -73.8556 60 -73.8440
61 -73.8693 62 -73.8414 63 -73.8235 64 -73.8673 65 -40.2341
66 -39.6824 67 -39.4178 68 -40.6931 69 -76.9117 70 -77.1824
71 -76.9546 72 -75.8932 73 -95.1331
E-fermi : -0.1902 XC(G=0): -5.1131 alpha+bet : -5.3903
Fermi energy: -0.1902017179
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5501 1.00000
2 -21.5194 1.00000
3 -21.0838 1.00000
4 -20.4959 1.00000
5 -12.6791 1.00000
6 -9.7931 1.00000
7 -9.7721 1.00000
8 -9.4241 1.00000
9 -8.4426 1.00000
10 -7.9692 1.00000
11 -7.9472 1.00000
12 -7.9468 1.00000
13 -7.9429 1.00000
14 -7.9397 1.00000
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16 -7.7098 1.00000
17 -7.3105 1.00000
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19 -7.1661 1.00000
20 -7.0180 1.00000
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22 -7.0100 1.00000
23 -6.9491 1.00000
24 -6.8732 1.00000
25 -6.8713 1.00000
26 -6.8692 1.00000
27 -6.8614 1.00000
28 -6.8584 1.00000
29 -6.8559 1.00000
30 -6.8512 1.00000
31 -6.8458 1.00000
32 -6.6175 1.00000
33 -6.4092 1.00000
34 -6.4056 1.00000
35 -6.3896 1.00000
36 -6.1221 1.00000
37 -6.1196 1.00000
38 -6.1124 1.00000
39 -6.1072 1.00000
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42 -6.1023 1.00000
43 -6.1018 1.00000
44 -6.0979 1.00000
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50 -6.0794 1.00000
51 -6.0133 1.00000
52 -6.0097 1.00000
53 -6.0053 1.00000
54 -5.9463 1.00000
55 -5.9431 1.00000
56 -5.9350 1.00000
57 -5.9347 1.00000
58 -5.9310 1.00000
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60 -5.7641 1.00000
61 -5.7587 1.00000
62 -5.7566 1.00000
63 -5.7488 1.00000
64 -5.7400 1.00000
65 -5.7257 1.00000
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68 -5.6202 1.00000
69 -5.6170 1.00000
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71 -5.6097 1.00000
72 -5.4682 1.00000
73 -5.2880 1.00000
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75 -5.2723 1.00000
76 -5.2708 1.00000
77 -5.2677 1.00000
78 -5.2597 1.00000
79 -5.2231 1.00000
80 -5.1847 1.00000
81 -5.1754 1.00000
82 -5.1503 1.00000
83 -5.1173 1.00000
84 -5.1149 1.00000
85 -5.1107 1.00000
86 -5.1041 1.00000
87 -5.1022 1.00000
88 -5.0849 1.00000
89 -5.0746 1.00000
90 -5.0707 1.00000
91 -5.0685 1.00000
92 -5.0679 1.00000
93 -5.0616 1.00000
94 -5.0566 1.00000
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96 -4.6764 1.00000
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98 -4.6643 1.00000
99 -4.6552 1.00000
100 -4.6494 1.00000
101 -4.6290 1.00000
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104 -4.6079 1.00000
105 -4.6037 1.00000
106 -4.5997 1.00000
107 -4.5981 1.00000
108 -4.5969 1.00000
109 -4.5919 1.00000
110 -4.5918 1.00000
111 -4.5872 1.00000
112 -4.5778 1.00000
113 -4.5230 1.00000
114 -4.4677 1.00000
115 -4.4654 1.00000
116 -4.4644 1.00000
117 -4.4619 1.00000
118 -4.4568 1.00000
119 -4.3723 1.00000
120 -4.1908 1.00000
121 -4.1886 1.00000
122 -4.1847 1.00000
123 -4.1769 1.00000
124 -4.1737 1.00000
125 -4.1703 1.00000
126 -4.1676 1.00000
127 -4.1648 1.00000
128 -4.1501 1.00000
129 -4.1016 1.00000
130 -4.0949 1.00000
131 -4.0808 1.00000
132 -4.0493 1.00000
133 -4.0291 1.00000
134 -4.0205 1.00000
135 -4.0175 1.00000
136 -4.0123 1.00000
137 -4.0108 1.00000
138 -3.9959 1.00000
139 -3.8963 1.00000
140 -3.8863 1.00000
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145 -3.8499 1.00000
146 -3.8471 1.00000
147 -3.8417 1.00000
148 -3.8021 1.00000
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150 -3.7359 1.00000
151 -3.7202 1.00000
152 -3.6499 1.00000
153 -3.6481 1.00000
154 -3.6441 1.00000
155 -3.6412 1.00000
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157 -3.6136 1.00000
158 -3.5437 1.00000
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160 -3.5302 1.00000
161 -3.4067 1.00000
162 -3.3977 1.00000
163 -3.3916 1.00000
164 -3.3878 1.00000
165 -3.3824 1.00000
166 -3.3801 1.00000
167 -3.3127 1.00000
168 -3.2944 1.00000
169 -3.2939 1.00000
170 -3.2911 1.00000
171 -3.2795 1.00000
172 -3.2764 1.00000
173 -3.2689 1.00000
174 -3.2661 1.00000
175 -3.2220 1.00000
176 -3.2180 1.00000
177 -3.2156 1.00000
178 -3.2041 1.00000
179 -3.1961 1.00000
180 -3.1951 1.00000
181 -3.1932 1.00000
182 -3.1902 1.00000
183 -3.1889 1.00000
184 -3.1872 1.00000
185 -3.1827 1.00000
186 -3.1809 1.00000
187 -3.1792 1.00000
188 -3.1766 1.00000
189 -3.1719 1.00000
190 -3.1666 1.00000
191 -3.1628 1.00000
192 -3.1561 1.00000
193 -3.1520 1.00000
194 -3.1481 1.00000
195 -3.0699 1.00000
196 -3.0639 1.00000
197 -3.0554 1.00000
198 -3.0492 1.00000
199 -3.0459 1.00000
200 -3.0390 1.00000
201 -3.0145 1.00000
202 -3.0058 1.00000
203 -2.9971 1.00000
204 -2.9934 1.00000
205 -2.9846 1.00000
206 -2.9598 1.00000
207 -2.9350 1.00000
208 -2.8999 1.00000
209 -2.8936 1.00000
210 -2.8902 1.00000
211 -2.8777 1.00000
212 -2.8728 1.00000
213 -2.8634 1.00000
214 -2.8559 1.00000
215 -2.8233 1.00000
216 -2.7946 1.00000
217 -2.5546 1.00000
218 -2.4887 1.00000
219 -2.4803 1.00000
220 -2.4780 1.00000
221 -2.4750 1.00000
222 -2.4676 1.00000
223 -2.4662 1.00000
224 -2.4473 1.00000
225 -2.4241 1.00000
226 -2.4216 1.00000
227 -2.4170 1.00000
228 -2.4146 1.00000
229 -2.4085 1.00000
230 -2.3976 1.00000
231 -2.3633 1.00000
232 -2.3591 1.00000
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spin component 2
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0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
------------------------ 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) -37.82394
E6 (eV) : -20.0097
E8 (eV) : -17.8142
% 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 392241.13408392067.15657************ -240.76576 -160.21711 127.01958
Hartree402562.36923402384.77651************ -201.41362 -135.59364 94.48298
E(xc) -2991.48605 -2991.32183 -3009.65395 -0.13948 -0.17414 0.09867
Local ************************813577.75249 440.24998 299.37012 -216.57878
n-local 304.85856 301.58144 244.47372 0.52832 1.72692 2.12311
augment 3337.96012 3338.75329 3448.45678 -0.24767 -1.04591 -0.75155
Kinetic 9879.16718 9862.48552 10141.82382 1.68765 -3.03502 -5.82241
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.79633 -39.74246 -26.91216 0.02701 0.01909 -0.01165
-------------------------------------------------------------------------------------
Total -67.68918 -67.60053 -3.39766 -0.07357 1.05030 0.55995
in kB -35.06686 -35.02093 -1.76018 -0.03811 0.54411 0.29009
external pressure = -23.95 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
-----------------------------------------------------------------------------------------------
-.541E-01 -.700E+00 0.288E+04 0.391E-01 0.686E+00 -.288E+04 0.141E-01 0.159E-01 -.107E+01 0.117E-03 -.252E-04 0.457E-03
0.503E+00 0.807E+00 0.288E+04 -.513E+00 -.786E+00 -.288E+04 0.911E-02 -.187E-01 -.997E+00 -.214E-03 -.157E-03 0.478E-03
0.190E+01 -.676E+00 0.288E+04 -.186E+01 0.662E+00 -.287E+04 -.446E-01 0.210E-01 -.104E+01 -.480E-04 0.259E-03 0.385E-03
0.149E+01 0.147E+01 0.287E+04 -.149E+01 -.143E+01 -.287E+04 0.451E-03 -.388E-01 -.105E+01 0.934E-04 -.144E-03 0.418E-03
-.435E+00 -.797E+00 0.288E+04 0.406E+00 0.770E+00 -.288E+04 0.263E-01 0.286E-01 -.107E+01 0.252E-03 0.167E-03 0.388E-03
0.879E+00 0.333E+01 0.288E+04 -.861E+00 -.321E+01 -.288E+04 -.175E-01 -.117E+00 -.105E+01 0.326E-03 -.106E-04 0.296E-03
0.177E+01 -.360E+00 0.288E+04 -.170E+01 0.339E+00 -.288E+04 -.788E-01 0.247E-01 -.106E+01 0.256E-03 0.260E-03 0.256E-03
0.280E+00 0.110E+01 0.288E+04 -.300E+00 -.107E+01 -.288E+04 0.209E-01 -.227E-01 -.105E+01 -.624E-04 0.710E-04 0.413E-03
-.505E+00 0.649E+00 0.287E+04 0.538E+00 -.625E+00 -.287E+04 -.313E-01 -.215E-01 -.106E+01 0.206E-03 -.367E-03 0.236E-03
-.181E+01 -.160E+01 0.288E+04 0.177E+01 0.158E+01 -.288E+04 0.375E-01 0.317E-01 -.105E+01 0.135E-04 -.249E-03 0.403E-03
-.145E+01 0.380E-01 0.288E+04 0.144E+01 -.403E-01 -.288E+04 0.154E-01 0.521E-02 -.100E+01 -.837E-04 -.441E-03 0.334E-03
-.288E-01 -.126E+01 0.288E+04 0.416E-01 0.127E+01 -.288E+04 -.936E-02 -.694E-02 -.946E+00 -.827E-04 0.545E-04 0.316E-03
-.724E-01 0.117E+01 0.288E+04 0.105E+00 -.115E+01 -.288E+04 -.310E-01 -.198E-01 -.108E+01 0.137E-03 -.379E-04 0.123E-03
0.153E+00 -.761E+00 0.288E+04 -.126E+00 0.785E+00 -.288E+04 -.222E-01 -.209E-01 -.106E+01 -.217E-03 0.377E-03 0.150E-03
-.106E+01 0.867E-01 0.288E+04 0.104E+01 -.818E-01 -.288E+04 0.240E-01 -.382E-02 -.100E+01 -.400E-03 0.338E-04 0.243E-03
-.125E+01 -.156E+01 0.288E+04 0.121E+01 0.155E+01 -.288E+04 0.410E-01 0.111E-01 -.106E+01 -.290E-03 0.218E-03 0.325E-03
0.442E-01 -.121E+01 0.107E+04 -.351E-01 0.122E+01 -.107E+04 -.111E-01 -.161E-01 -.370E+00 -.141E-03 -.335E-03 0.168E-03
-.166E+01 -.621E-01 0.108E+04 0.167E+01 0.707E-01 -.107E+04 -.835E-02 -.135E-01 -.416E+00 0.346E-03 0.270E-03 0.160E-03
-.220E+01 -.178E+01 0.107E+04 0.216E+01 0.183E+01 -.107E+04 0.405E-01 -.501E-01 -.361E+00 0.233E-04 0.171E-03 0.232E-03
0.273E+01 0.182E+00 0.108E+04 -.269E+01 -.148E+00 -.108E+04 -.408E-01 -.346E-01 -.338E+00 -.156E-03 0.597E-04 0.271E-04
-.114E-01 0.128E+01 0.107E+04 -.509E-02 -.128E+01 -.107E+04 0.154E-01 -.257E-02 -.367E+00 -.461E-03 -.412E-03 0.256E-03
0.273E+01 0.308E+01 0.108E+04 -.271E+01 -.307E+01 -.107E+04 -.257E-01 -.101E-01 -.379E+00 -.467E-03 -.209E-04 0.131E-03
0.877E+00 -.101E+01 0.107E+04 -.870E+00 0.103E+01 -.107E+04 -.307E-02 -.193E-01 -.322E+00 0.668E-05 -.124E-03 0.307E-03
0.879E+00 0.209E+01 0.108E+04 -.846E+00 -.212E+01 -.108E+04 -.452E-01 0.186E-01 -.375E+00 0.259E-03 0.487E-04 0.205E-03
-.270E+01 0.618E-01 0.107E+04 0.264E+01 0.187E-01 -.107E+04 0.555E-01 -.838E-01 -.433E+00 0.141E-03 0.482E-03 0.627E-04
-.471E+00 -.554E+01 0.106E+04 0.465E+00 0.555E+01 -.106E+04 0.487E-02 -.134E-01 -.385E+00 0.150E-03 0.227E-03 0.733E-04
0.177E+01 0.589E+00 0.107E+04 -.177E+01 -.581E+00 -.107E+04 -.233E-02 -.106E-01 -.354E+00 -.330E-03 0.290E-03 -.865E-04
0.247E+01 -.446E+01 0.107E+04 -.243E+01 0.447E+01 -.107E+04 -.435E-01 -.171E-01 -.355E+00 -.295E-04 -.233E-03 -.249E-04
-.248E+01 0.331E+01 0.108E+04 0.249E+01 -.330E+01 -.108E+04 -.729E-02 -.203E-01 -.403E+00 0.417E-03 0.780E-04 0.171E-03
-.763E+00 0.102E+01 0.107E+04 0.756E+00 -.104E+01 -.107E+04 0.326E-02 0.193E-01 -.403E+00 0.539E-04 -.403E-03 0.115E-03
-.911E+00 0.431E+01 0.108E+04 0.864E+00 -.429E+01 -.108E+04 0.527E-01 -.177E-01 -.391E+00 -.209E-03 0.498E-04 0.619E-04
-.862E-03 -.105E+01 0.106E+04 0.287E-01 0.927E+00 -.106E+04 -.278E-01 0.121E+00 -.447E+00 0.399E-03 -.145E-03 0.191E-03
0.136E+02 0.180E+02 -.739E+03 -.135E+02 -.180E+02 0.738E+03 -.674E-01 -.491E-01 0.331E+00 -.473E-03 0.124E-04 -.208E-03
0.189E+02 -.212E+01 -.742E+03 -.188E+02 0.217E+01 0.742E+03 -.106E+00 -.697E-01 0.232E+00 -.334E-03 -.360E-05 -.351E-03
0.763E+01 0.941E+01 -.751E+03 -.772E+01 -.939E+01 0.751E+03 0.687E-01 -.365E-01 0.495E+00 -.241E-03 -.839E-04 -.146E-03
-.888E+00 -.309E+01 -.754E+03 0.861E+00 0.302E+01 0.753E+03 0.177E-01 0.589E-01 0.473E+00 -.499E-04 -.352E-04 -.247E-03
0.487E+01 0.152E+02 -.761E+03 -.483E+01 -.152E+02 0.761E+03 -.409E-01 -.281E-01 0.402E+00 -.270E-03 -.294E-03 -.222E-03
-.558E+01 -.781E+01 -.766E+03 0.555E+01 0.778E+01 0.765E+03 0.300E-01 0.318E-01 0.420E+00 -.302E-03 -.265E-03 -.364E-03
0.306E+01 0.412E+01 -.767E+03 -.308E+01 -.414E+01 0.767E+03 0.229E-01 0.113E-01 0.432E+00 -.494E-03 -.244E-03 -.212E-03
0.758E+01 -.471E+01 -.762E+03 -.756E+01 0.475E+01 0.762E+03 -.364E-01 -.435E-01 0.361E+00 -.877E-04 -.388E-03 -.325E-03
-.176E+02 -.848E+01 -.742E+03 0.176E+02 0.842E+01 0.741E+03 0.481E-01 0.586E-01 0.427E+00 0.293E-03 0.373E-03 -.173E-03
-.756E+01 0.163E+02 -.733E+03 0.765E+01 -.162E+02 0.732E+03 -.796E-01 -.893E-01 0.498E+00 0.300E-03 0.179E-03 -.106E-03
-.105E+01 -.669E+01 -.739E+03 0.880E+00 0.684E+01 0.740E+03 0.157E+00 -.171E+00 0.212E-01 0.954E-04 0.436E-03 -.305E-03
-.135E+02 0.690E+01 -.761E+03 0.134E+02 -.690E+01 0.761E+03 0.402E-01 -.166E-01 0.359E+00 0.422E-03 0.671E-04 -.382E-04
-.703E+01 -.196E+02 -.754E+03 0.702E+01 0.196E+02 0.754E+03 0.339E-02 0.400E-01 0.369E+00 0.931E-04 0.244E-03 -.283E-03
-.389E+01 -.242E+01 -.765E+03 0.383E+01 0.242E+01 0.765E+03 0.564E-01 -.171E-01 0.482E+00 0.288E-03 -.532E-04 -.590E-04
0.551E+01 -.229E+02 -.780E+03 -.548E+01 0.225E+02 0.780E+03 -.362E-01 0.394E+00 -.160E+00 0.294E-03 0.149E-03 -.264E-03
-.386E+01 0.774E+01 -.757E+03 0.393E+01 -.771E+01 0.757E+03 -.658E-01 -.384E-01 0.510E+00 0.481E-03 -.794E-04 -.787E-04
0.285E+02 0.624E+02 -.243E+04 -.282E+02 -.628E+02 0.243E+04 -.348E+00 0.399E+00 0.117E+01 0.555E-04 0.131E-03 0.819E-04
0.371E+02 0.613E+02 -.260E+04 -.371E+02 -.614E+02 0.260E+04 -.554E-01 0.609E-01 0.104E+01 -.503E-03 -.720E-04 -.202E-04
0.767E+02 0.501E+02 -.253E+04 -.770E+02 -.508E+02 0.253E+04 0.323E+00 0.666E+00 0.134E+01 -.479E-03 -.154E-03 -.953E-04
-.460E+01 0.833E+02 -.256E+04 0.460E+01 -.832E+02 0.256E+04 0.390E-02 -.671E-01 0.725E+00 0.324E-03 0.497E-04 0.887E-04
0.384E+02 -.770E+02 -.241E+04 -.381E+02 0.774E+02 0.241E+04 -.359E+00 -.299E+00 0.197E+01 0.299E-04 0.192E-03 -.102E-03
0.200E+02 -.241E+02 -.260E+04 -.201E+02 0.245E+02 0.260E+04 0.108E+00 -.354E+00 0.100E+01 0.320E-03 0.335E-04 -.122E-03
0.520E+02 -.168E+02 -.258E+04 -.526E+02 0.169E+02 0.257E+04 0.623E+00 -.839E-01 0.137E+01 -.261E-03 -.285E-03 -.208E-03
0.869E+01 0.901E+01 -.263E+04 -.873E+01 -.895E+01 0.263E+04 0.298E-01 -.803E-01 0.995E+00 -.202E-03 -.326E-03 -.132E-03
0.754E+01 0.100E+02 -.263E+04 -.753E+01 -.101E+02 0.263E+04 -.290E-01 0.140E-01 0.974E+00 -.228E-03 -.366E-04 -.245E-03
-.224E+02 0.121E+02 -.261E+04 0.223E+02 -.121E+02 0.261E+04 0.829E-01 0.168E-01 0.965E+00 0.569E-05 -.820E-04 -.178E-03
-.396E+02 0.240E+02 -.261E+04 0.396E+02 -.240E+02 0.261E+04 0.726E-02 -.361E-01 0.934E+00 0.407E-03 0.525E-04 -.105E-03
-.902E+02 0.239E+02 -.250E+04 0.901E+02 -.241E+02 0.250E+04 0.104E+00 0.143E+00 0.157E+00 0.411E-03 0.123E-03 0.231E-04
-.209E+02 -.397E+02 -.262E+04 0.209E+02 0.396E+02 0.261E+04 0.459E-01 0.451E-01 0.102E+01 -.311E-03 -.345E-04 -.317E-03
-.438E+02 -.870E+02 -.247E+04 0.443E+02 0.867E+02 0.247E+04 -.433E+00 0.261E+00 -.113E+00 0.221E-03 0.281E-03 -.133E-03
-.780E+01 -.684E+02 -.260E+04 0.799E+01 0.687E+02 0.260E+04 -.200E+00 -.255E+00 0.964E+00 0.193E-03 0.252E-03 -.262E-03
-.564E+02 -.355E+02 -.259E+04 0.564E+02 0.355E+02 0.259E+04 0.342E-01 0.233E-01 0.991E+00 0.140E-05 -.157E-03 -.230E-03
-.183E+02 0.313E+02 -.227E+03 0.182E+02 -.320E+02 0.219E+03 0.498E-01 0.616E+00 0.742E+01 0.961E-05 0.144E-04 0.330E-04
-.169E+02 -.175E+02 -.235E+03 0.170E+02 0.172E+02 0.230E+03 -.521E-01 0.392E+00 0.603E+01 0.112E-04 -.593E-06 0.286E-04
0.724E+00 0.393E+02 -.318E+03 0.256E+01 -.442E+02 0.320E+03 -.335E+01 0.522E+01 -.226E+01 0.152E-04 -.112E-04 0.289E-04
-.114E+02 -.881E+02 -.348E+03 0.142E+02 0.950E+02 0.351E+03 -.275E+01 -.689E+01 -.369E+01 0.152E-04 0.701E-07 0.153E-04
-.141E+03 -.269E+03 -.176E+04 0.154E+03 0.303E+03 0.178E+04 -.130E+02 -.343E+02 -.161E+02 0.240E-04 -.545E-04 0.549E-04
0.167E+03 -.626E+02 -.188E+04 -.202E+03 0.535E+02 0.186E+04 0.347E+02 0.916E+01 0.160E+02 0.302E-04 -.544E-04 0.175E-03
-.202E+03 0.231E+03 -.176E+04 0.226E+03 -.256E+03 0.178E+04 -.241E+02 0.252E+02 -.230E+02 0.308E-05 0.836E-04 0.634E-04
0.261E+03 0.137E+03 -.174E+04 -.301E+03 -.151E+03 0.173E+04 0.403E+02 0.144E+02 0.112E+02 0.836E-04 0.315E-06 0.115E-03
-.579E+02 -.334E+01 -.191E+04 0.546E+02 0.415E+01 0.193E+04 0.290E+01 -.996E+00 -.179E+02 0.241E-04 0.116E-05 0.453E-04
-----------------------------------------------------------------------------------------------
-.347E+02 -.130E+02 0.239E+02 0.227E-12 0.128E-12 0.168E-10 0.347E+02 0.130E+02 -.239E+02 0.219E-03 -.301E-04 0.249E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.96068 6.34643 0.04907 -0.000739 0.001715 -0.012493
9.57630 8.74901 0.04796 -0.001145 0.001834 -0.012621
8.19089 6.34756 0.05903 -0.001779 0.006791 0.006509
6.80413 8.74787 0.05956 0.001383 0.000293 0.007321
12.34567 3.94592 0.04797 -0.002443 0.002193 -0.024634
10.96178 1.54787 0.04894 0.001538 -0.001324 -0.009017
9.57717 3.94674 0.05165 0.000459 0.003497 -0.006440
2.64564 1.54744 0.04323 0.000823 0.000519 -0.022881
15.12021 8.74826 0.06036 0.002311 0.001770 0.007038
13.73206 6.34814 0.05383 0.002930 0.005567 -0.012186
12.34611 8.74808 0.05391 0.001329 0.002483 -0.009286
5.41912 6.34736 0.05699 0.003253 0.007504 0.015547
8.19089 1.54710 0.05094 0.001389 0.000959 -0.008788
6.80560 3.94707 0.05985 0.004742 0.003624 -0.004886
5.41793 1.54591 0.05418 0.001596 0.001085 -0.012878
4.03233 3.94548 0.05377 0.001405 0.003691 -0.022809
12.34661 7.14475 2.34546 -0.002339 -0.000191 -0.004163
10.95904 4.74293 2.34734 -0.006046 -0.004505 -0.001204
9.57316 7.14838 2.34631 0.004150 0.002891 0.006893
13.73399 4.74494 2.33996 -0.002539 -0.000515 -0.009282
10.96025 9.54438 2.34913 -0.001678 -0.002844 0.001246
4.03297 2.34355 2.34426 -0.005883 -0.005456 -0.014654
8.19060 9.54523 2.34197 0.003975 -0.001281 0.003910
12.34566 2.34031 2.34164 -0.011714 -0.013042 -0.014571
8.18464 4.74860 2.35712 0.001602 -0.002864 0.011432
6.79839 7.14163 2.36630 -0.001018 -0.003469 0.032719
5.41781 4.74616 2.35603 -0.004722 -0.002771 0.003661
15.12292 7.14240 2.35882 -0.003600 -0.006715 0.022620
9.57562 2.34264 2.34686 0.000690 -0.009399 0.002998
13.73139 9.54317 2.34827 -0.003111 -0.002425 0.009171
6.80213 2.34382 2.34913 0.005840 -0.005921 -0.001820
16.50524 9.53385 2.35886 0.000553 -0.003214 0.011782
5.42180 3.13523 4.60585 -0.010934 -0.018352 -0.027191
4.02661 5.53487 4.60725 -0.009073 -0.021165 -0.026170
2.63354 3.13456 4.58931 -0.016597 -0.013051 -0.035368
12.33913 5.53247 4.59497 -0.009856 -0.008380 -0.019290
6.80728 0.74092 4.60546 0.001461 -0.004997 -0.013744
10.95845 7.93509 4.60366 -0.000838 -0.000945 -0.014943
4.02803 0.73802 4.60185 -0.004677 -0.003726 -0.017846
13.73007 7.94298 4.60503 -0.006339 -0.007863 -0.007429
9.57079 5.53389 4.60990 0.002756 -0.008149 -0.012283
8.19477 3.14108 4.60756 0.007680 -0.012133 -0.008633
6.79606 5.53971 4.63567 -0.013531 -0.022976 -0.022618
10.95498 3.13667 4.61160 -0.012898 -0.011568 -0.008274
8.18917 7.93907 4.60954 -0.004645 0.004990 -0.011203
1.25344 0.73469 4.60111 -0.004250 -0.017720 -0.002478
5.41650 7.91728 4.65252 -0.005342 -0.000254 -0.011768
9.57760 0.73808 4.60213 -0.001807 -0.008517 0.001641
6.81282 3.90075 6.90679 -0.011500 -0.030587 0.004822
5.41569 1.51909 6.90370 -0.013674 -0.019748 0.001117
4.00700 3.89051 6.86431 -0.011397 -0.014985 -0.018638
8.18666 1.52741 6.91493 0.007128 -0.015504 0.005182
5.40017 6.30147 6.93824 0.007601 0.003664 0.068978
15.10472 8.74587 6.90249 -0.011669 -0.012567 0.024038
13.69753 6.33194 6.87440 -0.013067 -0.013215 -0.008504
12.33786 8.73489 6.90166 -0.005652 -0.015861 0.009059
2.63900 1.52227 6.90145 -0.018718 -0.018744 -0.003634
12.33478 3.92541 6.90495 -0.014236 -0.008799 -0.002490
10.95662 1.53055 6.90725 -0.004850 -0.009060 0.021731
9.57266 3.92549 6.93713 0.001198 -0.003743 0.001353
9.57008 8.72673 6.90192 -0.004278 -0.005541 0.012738
8.19896 6.32614 6.91548 0.010865 -0.024854 0.063102
6.80929 8.73741 6.90867 -0.007220 -0.003617 0.030326
10.95187 6.32740 6.90589 -0.007704 -0.002212 0.011060
8.78481 3.21457 9.23977 -0.066868 -0.061419 -0.322224
8.33586 5.62997 9.04046 -0.005139 0.147358 0.549753
5.61338 5.12962 9.43845 -0.062282 0.322421 0.026710
5.40641 6.71527 9.52081 0.003503 -0.034828 0.105231
8.34966 5.72785 10.07406 0.062199 -0.015949 -0.388638
5.06227 5.91503 9.07737 0.199348 0.095384 0.203036
8.81700 3.26214 10.23379 0.190984 -0.011648 0.374239
6.48204 4.09538 10.30626 0.234632 0.100798 0.096082
7.84668 4.39763 10.83540 -0.361523 -0.172420 -0.565067
-----------------------------------------------------------------------------------
total drift: 0.000108 -0.000470 0.000152
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.7288733446 eV
energy without entropy= -455.7286502514 energy(sigma->0) = -455.72879898
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.213 7.203 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.213 7.204 7.792
6 0.375 0.213 7.205 7.793
7 0.375 0.213 7.204 7.792
8 0.374 0.213 7.204 7.791
9 0.375 0.214 7.202 7.791
10 0.375 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.376 0.213 7.203 7.791
13 0.375 0.213 7.203 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.214 7.203 7.792
17 0.365 0.273 7.197 7.835
18 0.365 0.273 7.196 7.833
19 0.365 0.272 7.198 7.835
20 0.365 0.273 7.200 7.838
21 0.366 0.273 7.197 7.836
22 0.365 0.273 7.197 7.836
23 0.365 0.273 7.199 7.836
24 0.365 0.273 7.196 7.834
25 0.365 0.272 7.200 7.837
26 0.365 0.272 7.197 7.834
27 0.365 0.273 7.198 7.836
28 0.365 0.273 7.197 7.835
29 0.365 0.273 7.195 7.833
30 0.366 0.274 7.196 7.836
31 0.366 0.273 7.197 7.836
32 0.364 0.272 7.201 7.837
33 0.365 0.274 7.198 7.837
34 0.366 0.274 7.199 7.840
35 0.366 0.274 7.198 7.838
36 0.366 0.274 7.197 7.837
37 0.365 0.272 7.198 7.835
38 0.365 0.272 7.198 7.835
39 0.365 0.272 7.198 7.835
40 0.366 0.274 7.197 7.837
41 0.365 0.272 7.200 7.837
42 0.365 0.272 7.199 7.836
43 0.366 0.274 7.197 7.837
44 0.365 0.272 7.201 7.838
45 0.365 0.272 7.202 7.839
46 0.365 0.272 7.198 7.836
47 0.366 0.274 7.192 7.832
48 0.366 0.273 7.198 7.837
49 0.373 0.216 7.216 7.804
50 0.376 0.215 7.202 7.794
51 0.376 0.214 7.215 7.805
52 0.377 0.218 7.202 7.797
53 0.358 0.246 7.163 7.767
54 0.375 0.213 7.210 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 0.216 7.201 7.793
60 0.378 0.220 7.209 7.807
61 0.376 0.216 7.200 7.793
62 0.381 0.222 7.217 7.819
63 0.374 0.213 7.209 7.796
64 0.376 0.216 7.201 7.793
65 1.133 0.633 0.335 2.101
66 1.091 0.606 0.301 1.997
67 1.101 0.699 0.323 2.123
68 1.170 0.619 0.349 2.138
69 0.151 0.632 0.000 0.783
70 0.147 0.639 0.000 0.786
71 0.150 0.635 0.000 0.785
72 0.152 0.629 0.000 0.781
73 0.517 0.671 0.099 1.288
--------------------------------------------------
tot 29.30 21.39 462.25 512.94
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): 6562.335
User time (sec): 5318.122
System time (sec): 1244.213
Elapsed time (sec): 6569.689
Maximum memory used (kb): 207540.
Average memory used (kb): N/A
Minor page faults: 637620
Major page faults: 6
Voluntary context switches: 3662