./iterations/neb0_image05_iter16_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.18 15:04:34
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.658 0.661 0.002- 3 2.77 10 2.77 7 2.77 5 2.77 11 2.77 2 2.77 17 2.80 19 2.80
18 2.80
2 0.408 0.911 0.002- 15 2.77 11 2.77 4 2.77 8 2.77 3 2.77 1 2.77 23 2.79 19 2.79
21 2.80
3 0.408 0.661 0.002- 1 2.77 2 2.77 14 2.77 12 2.77 7 2.77 4 2.77 19 2.79 25 2.80
26 2.80
4 0.158 0.911 0.002- 8 2.77 2 2.77 6 2.77 9 2.77 12 2.77 3 2.77 23 2.79 32 2.79
26 2.80
5 0.908 0.411 0.002- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 24 2.79 18 2.79
20 2.80
6 0.908 0.161 0.002- 5 2.77 7 2.77 8 2.77 13 2.77 9 2.77 4 2.77 24 2.79 29 2.80
32 2.80
7 0.658 0.411 0.002- 5 2.77 6 2.77 1 2.77 13 2.77 14 2.77 3 2.77 18 2.79 29 2.80
25 2.80
8 0.158 0.161 0.002- 16 2.77 4 2.77 6 2.77 5 2.77 2 2.77 15 2.77 24 2.79 23 2.79
22 2.80
9 0.908 0.911 0.002- 13 2.77 6 2.77 4 2.77 11 2.77 12 2.77 10 2.77 30 2.79 32 2.79
28 2.80
10 0.908 0.661 0.002- 1 2.77 11 2.77 5 2.77 16 2.77 9 2.77 12 2.77 17 2.79 20 2.79
28 2.80
11 0.658 0.911 0.002- 2 2.77 15 2.77 10 2.77 1 2.77 9 2.77 13 2.77 30 2.79 17 2.79
21 2.79
12 0.158 0.661 0.002- 3 2.77 4 2.77 9 2.77 14 2.77 10 2.77 16 2.77 28 2.80 26 2.80
27 2.80
13 0.658 0.161 0.002- 9 2.77 6 2.77 14 2.77 7 2.77 11 2.77 15 2.77 29 2.79 30 2.80
31 2.80
14 0.408 0.411 0.002- 13 2.77 3 2.77 7 2.77 15 2.77 12 2.77 16 2.77 31 2.79 25 2.79
27 2.80
15 0.408 0.161 0.002- 2 2.77 16 2.77 11 2.77 8 2.77 14 2.77 13 2.77 22 2.79 31 2.79
21 2.79
16 0.158 0.411 0.002- 8 2.77 15 2.77 5 2.77 10 2.77 14 2.77 12 2.77 20 2.79 22 2.79
27 2.80
17 0.741 0.744 0.081- 40 2.76 38 2.76 36 2.76 30 2.77 21 2.77 19 2.77 18 2.77 20 2.77
28 2.77 10 2.79 11 2.79 1 2.80
18 0.741 0.494 0.081- 36 2.75 41 2.76 44 2.77 29 2.77 24 2.77 17 2.77 19 2.77 20 2.78
25 2.78 7 2.79 5 2.79 1 2.80
19 0.491 0.744 0.081- 38 2.76 45 2.76 23 2.77 21 2.77 41 2.77 17 2.77 25 2.77 26 2.77
18 2.77 3 2.79 2 2.79 1 2.80
20 0.992 0.494 0.081- 36 2.76 35 2.76 34 2.76 28 2.77 27 2.77 22 2.77 17 2.77 24 2.77
18 2.78 16 2.79 10 2.79 5 2.80
21 0.491 0.994 0.081- 39 2.76 37 2.76 38 2.77 19 2.77 23 2.77 30 2.77 22 2.77 17 2.77
31 2.77 11 2.79 15 2.79 2 2.80
22 0.242 0.244 0.081- 35 2.76 39 2.76 31 2.77 33 2.77 27 2.77 21 2.77 20 2.77 23 2.77
24 2.77 15 2.79 16 2.79 8 2.80
23 0.241 0.994 0.081- 39 2.76 46 2.76 45 2.77 19 2.77 21 2.77 24 2.77 32 2.77 22 2.77
26 2.78 4 2.79 2 2.79 8 2.79
24 0.992 0.244 0.081- 35 2.76 46 2.76 44 2.77 23 2.77 18 2.77 22 2.77 29 2.77 20 2.77
32 2.78 8 2.79 6 2.79 5 2.79
25 0.491 0.494 0.081- 41 2.76 42 2.76 26 2.77 27 2.77 31 2.77 19 2.77 29 2.78 18 2.78
43 2.78 14 2.79 3 2.80 7 2.80
26 0.241 0.744 0.081- 45 2.76 28 2.77 27 2.77 25 2.77 32 2.77 47 2.77 43 2.77 19 2.77
23 2.78 12 2.80 3 2.80 4 2.80
27 0.241 0.494 0.081- 34 2.76 26 2.77 28 2.77 33 2.77 25 2.77 20 2.77 43 2.77 22 2.77
31 2.77 14 2.80 16 2.80 12 2.80
28 0.992 0.744 0.081- 40 2.76 34 2.76 26 2.77 27 2.77 20 2.77 32 2.77 47 2.77 17 2.77
30 2.78 12 2.80 10 2.80 9 2.80
29 0.741 0.244 0.081- 48 2.76 44 2.76 42 2.76 18 2.77 31 2.77 24 2.77 30 2.77 25 2.78
32 2.78 13 2.79 7 2.80 6 2.80
30 0.741 0.994 0.081- 48 2.76 37 2.76 40 2.76 17 2.77 21 2.77 32 2.77 29 2.77 31 2.77
28 2.78 9 2.79 11 2.79 13 2.80
31 0.491 0.244 0.081- 37 2.76 33 2.76 42 2.76 22 2.77 27 2.77 21 2.77 25 2.77 29 2.77
30 2.77 15 2.79 14 2.79 13 2.80
32 0.992 0.993 0.081- 46 2.75 48 2.76 26 2.77 28 2.77 23 2.77 30 2.77 24 2.78 29 2.78
47 2.79 9 2.79 4 2.79 6 2.80
33 0.325 0.327 0.159- 31 2.76 27 2.77 22 2.77 43 2.77 42 2.77 37 2.77 34 2.77 39 2.78
35 2.78 51 2.78 49 2.80 50 2.80
34 0.075 0.577 0.159- 27 2.76 47 2.76 20 2.76 28 2.76 43 2.77 33 2.77 35 2.77 40 2.77
36 2.78 55 2.79 51 2.80 53 2.82
35 0.075 0.327 0.158- 24 2.76 22 2.76 20 2.76 36 2.77 39 2.77 34 2.77 44 2.77 46 2.77
51 2.77 33 2.78 58 2.80 57 2.81
36 0.825 0.576 0.158- 18 2.75 20 2.76 17 2.76 35 2.77 44 2.77 41 2.77 38 2.77 34 2.78
55 2.78 40 2.78 64 2.81 58 2.81
37 0.575 0.077 0.158- 30 2.76 21 2.76 31 2.76 40 2.77 48 2.77 33 2.77 42 2.77 39 2.78
38 2.78 50 2.80 52 2.80 56 2.81
38 0.575 0.826 0.158- 19 2.76 17 2.76 21 2.77 45 2.77 40 2.77 36 2.77 41 2.77 39 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.325 0.077 0.158- 21 2.76 23 2.76 22 2.76 45 2.77 35 2.77 46 2.77 38 2.77 33 2.78
37 2.78 50 2.80 57 2.80 61 2.81
40 0.825 0.827 0.158- 17 2.76 28 2.76 30 2.76 37 2.77 38 2.77 47 2.77 48 2.77 34 2.77
36 2.78 55 2.79 54 2.79 56 2.80
41 0.575 0.576 0.158- 25 2.76 18 2.76 42 2.76 44 2.77 36 2.77 19 2.77 38 2.77 45 2.78
43 2.78 62 2.80 64 2.80 60 2.83
42 0.575 0.327 0.159- 41 2.76 25 2.76 29 2.76 31 2.76 44 2.77 33 2.77 48 2.77 37 2.77
43 2.77 49 2.79 52 2.81 60 2.81
43 0.324 0.577 0.159- 47 2.75 34 2.77 33 2.77 27 2.77 45 2.77 26 2.77 42 2.77 25 2.78
41 2.78 62 2.80 49 2.81 53 2.81
44 0.825 0.327 0.159- 29 2.76 48 2.77 24 2.77 41 2.77 42 2.77 36 2.77 18 2.77 46 2.77
35 2.77 58 2.79 59 2.80 60 2.81
45 0.325 0.827 0.158- 26 2.76 19 2.76 23 2.77 38 2.77 47 2.77 39 2.77 43 2.77 46 2.77
41 2.78 63 2.80 61 2.80 62 2.82
46 0.075 0.077 0.158- 32 2.75 23 2.76 24 2.76 48 2.77 44 2.77 35 2.77 45 2.77 39 2.77
47 2.78 57 2.80 59 2.80 63 2.80
47 0.076 0.825 0.159- 43 2.75 34 2.76 26 2.77 45 2.77 28 2.77 40 2.77 46 2.78 54 2.79
63 2.79 48 2.79 32 2.79 53 2.82
48 0.825 0.077 0.158- 32 2.76 30 2.76 29 2.76 44 2.77 46 2.77 37 2.77 42 2.77 40 2.77
47 2.79 54 2.80 59 2.80 52 2.81
49 0.411 0.407 0.238- 52 2.75 60 2.76 50 2.77 62 2.79 42 2.79 53 2.79 33 2.80 51 2.80
43 2.81
50 0.409 0.158 0.237- 56 2.76 51 2.76 61 2.77 49 2.77 52 2.77 57 2.77 39 2.80 37 2.80
33 2.80
51 0.159 0.406 0.237- 57 2.75 58 2.76 50 2.76 35 2.77 33 2.78 53 2.79 34 2.80 49 2.80
55 2.80
52 0.659 0.159 0.238- 54 2.75 49 2.75 56 2.77 60 2.77 50 2.77 59 2.77 37 2.80 48 2.81
42 2.81
53 0.158 0.658 0.239- 68 2.54 67 2.76 55 2.78 51 2.79 54 2.79 49 2.79 63 2.80 62 2.81
43 2.81 47 2.82 34 2.82
54 0.907 0.911 0.237- 52 2.75 59 2.76 56 2.77 47 2.79 55 2.79 40 2.79 63 2.79 53 2.79
48 2.80
55 0.906 0.660 0.237- 64 2.75 56 2.76 58 2.77 36 2.78 53 2.78 40 2.79 54 2.79 34 2.79
51 2.80
56 0.658 0.909 0.238- 55 2.76 50 2.76 61 2.77 54 2.77 52 2.77 64 2.77 38 2.80 40 2.80
37 2.81
57 0.159 0.159 0.237- 51 2.75 63 2.75 59 2.77 61 2.77 50 2.77 58 2.77 39 2.80 46 2.80
35 2.81
58 0.908 0.409 0.238- 60 2.76 51 2.76 59 2.76 55 2.77 64 2.77 57 2.77 44 2.79 35 2.80
36 2.81
59 0.909 0.159 0.238- 54 2.76 58 2.76 60 2.77 63 2.77 57 2.77 52 2.77 48 2.80 46 2.80
44 2.80
60 0.659 0.409 0.238- 65 2.54 49 2.76 58 2.76 59 2.77 62 2.77 52 2.77 64 2.77 44 2.81
42 2.81 41 2.83
61 0.409 0.909 0.238- 62 2.76 63 2.76 56 2.77 50 2.77 64 2.77 57 2.77 45 2.80 38 2.80
39 2.81
62 0.410 0.659 0.238- 66 2.27 64 2.75 61 2.76 60 2.77 63 2.78 49 2.79 43 2.80 41 2.80
53 2.81 45 2.82
63 0.159 0.910 0.238- 57 2.75 61 2.76 59 2.77 62 2.78 47 2.79 54 2.79 45 2.80 53 2.80
46 2.80
64 0.659 0.659 0.238- 55 2.75 62 2.75 61 2.77 58 2.77 60 2.77 56 2.77 41 2.80 36 2.81
38 2.81
65 0.624 0.338 0.318- 71 0.97 66 2.40 60 2.54
66 0.461 0.583 0.312- 69 1.04 62 2.27 65 2.40
67 0.243 0.536 0.324- 70 1.01 72 1.52 68 1.55 53 2.76
68 0.144 0.696 0.325- 70 0.97 67 1.55 53 2.54
69 0.459 0.595 0.347- 66 1.04
70 0.148 0.612 0.313- 68 0.97 67 1.01
71 0.630 0.341 0.352- 65 0.97
72 0.366 0.432 0.353- 67 1.52
73 0.477 0.458 0.371-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6658
direct lattice vectors reciprocal lattice vectors
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
position of ions in fractional coordinates (direct lattice)
0.657987570 0.660828110 0.002069350
0.407984430 0.910925150 0.002068010
0.408070760 0.660862100 0.002182150
0.158005040 0.910938750 0.002179630
0.907935850 0.410790050 0.002069660
0.907951200 0.160970490 0.002041770
0.658137170 0.410814470 0.002083080
0.157922810 0.160882280 0.002013620
0.907949470 0.910936610 0.002180350
0.907902480 0.660855360 0.002149910
0.657927070 0.910854810 0.002145540
0.158016880 0.660873320 0.002114070
0.658056840 0.160872650 0.002077930
0.408094380 0.410811530 0.002194460
0.407973000 0.160824270 0.002157860
0.157988760 0.410742530 0.002155080
0.741342420 0.744119840 0.080954850
0.741391390 0.494011570 0.080953600
0.491151390 0.744359250 0.080924240
0.991622880 0.494186400 0.080940580
0.491326330 0.994067860 0.081000290
0.241535170 0.244176330 0.080990740
0.241430190 0.994126130 0.080849700
0.991501000 0.244010160 0.080883530
0.490818800 0.494317900 0.081138660
0.241223610 0.743695190 0.081228120
0.241226830 0.494241920 0.081224470
0.991788150 0.743732870 0.081153140
0.741265970 0.244137160 0.080971250
0.741333910 0.993931210 0.080958860
0.491077360 0.244183990 0.081024940
0.991696140 0.993473860 0.081104010
0.325244460 0.326919670 0.158762980
0.075008200 0.576715170 0.158674190
0.074775600 0.326784990 0.158248450
0.824937050 0.576231480 0.158245730
0.575077800 0.076983730 0.158406370
0.574897820 0.826438650 0.158403340
0.324740100 0.076784620 0.158337090
0.824695950 0.826964970 0.158393890
0.575089580 0.576215110 0.158458340
0.574844830 0.327190990 0.158549270
0.324213290 0.577104780 0.159255360
0.824766830 0.326620240 0.158546500
0.324864290 0.826804130 0.158410260
0.074559880 0.076788480 0.158279580
0.075805420 0.825151550 0.159349270
0.824876970 0.077112660 0.158259930
0.410831050 0.407163520 0.237931990
0.408949300 0.158311800 0.237499990
0.158598070 0.406476560 0.236928780
0.658660910 0.158926690 0.237833790
0.157752300 0.658118060 0.238985160
0.906705300 0.910932210 0.237283500
0.905870410 0.659643020 0.236885800
0.657909580 0.909411660 0.237523080
0.158612630 0.158756760 0.237476060
0.908230610 0.408781720 0.237521000
0.908621310 0.159194910 0.237640220
0.659114390 0.408621460 0.238459000
0.408658760 0.908946900 0.237532640
0.410232010 0.659160190 0.237925690
0.158944760 0.910204340 0.237517390
0.658538600 0.658972020 0.237634600
0.624228260 0.337791170 0.318471270
0.460840490 0.582508780 0.311648620
0.242595230 0.536226650 0.324394050
0.144109250 0.695900760 0.325485560
0.458557310 0.594754310 0.347245100
0.148003570 0.612076710 0.313459660
0.630067050 0.340509980 0.351841510
0.366316860 0.432049260 0.352527480
0.477182840 0.457514630 0.371365440
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)
0.65798757 0.66082811 0.00206935
0.40798443 0.91092515 0.00206801
0.40807076 0.66086210 0.00218215
0.15800504 0.91093875 0.00217963
0.90793585 0.41079005 0.00206966
0.90795120 0.16097049 0.00204177
0.65813717 0.41081447 0.00208308
0.15792281 0.16088228 0.00201362
0.90794947 0.91093661 0.00218035
0.90790248 0.66085536 0.00214991
0.65792707 0.91085481 0.00214554
0.15801688 0.66087332 0.00211407
0.65805684 0.16087265 0.00207793
0.40809438 0.41081153 0.00219446
0.40797300 0.16082427 0.00215786
0.15798876 0.41074253 0.00215508
0.74134242 0.74411984 0.08095485
0.74139139 0.49401157 0.08095360
0.49115139 0.74435925 0.08092424
0.99162288 0.49418640 0.08094058
0.49132633 0.99406786 0.08100029
0.24153517 0.24417633 0.08099074
0.24143019 0.99412613 0.08084970
0.99150100 0.24401016 0.08088353
0.49081880 0.49431790 0.08113866
0.24122361 0.74369519 0.08122812
0.24122683 0.49424192 0.08122447
0.99178815 0.74373287 0.08115314
0.74126597 0.24413716 0.08097125
0.74133391 0.99393121 0.08095886
0.49107736 0.24418399 0.08102494
0.99169614 0.99347386 0.08110401
0.32524446 0.32691967 0.15876298
0.07500820 0.57671517 0.15867419
0.07477560 0.32678499 0.15824845
0.82493705 0.57623148 0.15824573
0.57507780 0.07698373 0.15840637
0.57489782 0.82643865 0.15840334
0.32474010 0.07678462 0.15833709
0.82469595 0.82696497 0.15839389
0.57508958 0.57621511 0.15845834
0.57484483 0.32719099 0.15854927
0.32421329 0.57710478 0.15925536
0.82476683 0.32662024 0.15854650
0.32486429 0.82680413 0.15841026
0.07455988 0.07678848 0.15827958
0.07580542 0.82515155 0.15934927
0.82487697 0.07711266 0.15825993
0.41083105 0.40716352 0.23793199
0.40894930 0.15831180 0.23749999
0.15859807 0.40647656 0.23692878
0.65866091 0.15892669 0.23783379
0.15775230 0.65811806 0.23898516
0.90670530 0.91093221 0.23728350
0.90587041 0.65964302 0.23688580
0.65790958 0.90941166 0.23752308
0.15861263 0.15875676 0.23747606
0.90823061 0.40878172 0.23752100
0.90862131 0.15919491 0.23764022
0.65911439 0.40862146 0.23845900
0.40865876 0.90894690 0.23753264
0.41023201 0.65916019 0.23792569
0.15894476 0.91020434 0.23751739
0.65853860 0.65897202 0.23763460
0.62422826 0.33779117 0.31847127
0.46084049 0.58250878 0.31164862
0.24259523 0.53622665 0.32439405
0.14410925 0.69590076 0.32548556
0.45855731 0.59475431 0.34724510
0.14800357 0.61207671 0.31345966
0.63006705 0.34050998 0.35184151
0.36631686 0.43204926 0.35252748
0.47718284 0.45751463 0.37136544
position of ions in cartesian coordinates (Angst):
10.95830799 6.34496485 0.06011961
9.57294868 8.74628058 0.06008068
8.18769414 6.34529121 0.06339672
6.80152798 8.74641116 0.06332351
12.34338603 3.94421543 0.06012862
10.95869431 1.54556395 0.05931835
9.57402882 3.94444990 0.06051850
2.64271680 1.54471700 0.05850052
15.11607379 8.74639061 0.06334443
13.72924026 6.34522650 0.06246007
12.34364740 8.74560520 0.06233311
5.41543439 6.34539894 0.06141884
8.18759857 1.54462453 0.06036888
6.80181353 3.94442167 0.06375436
5.41467626 1.54416001 0.06269104
4.02853544 3.94375917 0.06261027
12.34417817 7.14469339 2.35193376
10.95825875 4.74326985 2.35189744
9.57166280 7.14699210 2.35104446
13.73351900 4.74494849 2.35151918
10.95784920 9.54457829 2.35325390
4.03145482 2.34446781 2.35297645
8.18759911 9.54513778 2.34887890
12.34532860 2.34287232 2.34986174
8.18188403 4.74621109 2.35727388
6.79705773 7.14061610 2.35987291
5.41426204 4.74548156 2.35976687
15.11869937 7.14097789 2.35769456
9.57170227 2.34409172 2.35241022
13.72890032 9.54326624 2.35205026
6.79814618 2.34454136 2.35397004
16.50210562 9.53887498 2.35626722
5.41821467 3.13893096 4.61244771
4.02859921 5.53735144 4.60986814
2.64054528 3.13763783 4.59749937
12.34030284 5.53270727 4.59742035
6.80258447 0.73916205 4.60208733
10.95515390 7.93508041 4.60199930
4.02601208 0.73725029 4.60007457
13.72755801 7.94013389 4.60172475
9.57017858 5.53255009 4.60359718
8.18701265 3.14153605 4.60623892
6.79367050 5.54109229 4.62675253
10.95470854 3.13605598 4.60615844
8.18508359 7.93858958 4.60220034
1.25231081 0.73728735 4.59840377
5.41463222 7.92272227 4.62948085
9.57279720 0.74039998 4.59783289
6.81193215 3.90939517 6.91249850
5.41157265 1.52003644 6.89994786
4.01164261 3.90279930 6.88335283
8.18350850 1.52594033 6.90964556
5.39722737 6.31894421 6.94309563
15.10225542 8.74634836 6.89365830
13.69999036 6.33358617 6.88210416
12.33545346 8.73174875 6.90061868
2.63858205 1.52430874 6.89925264
12.33552093 3.92493238 6.90055825
10.95628092 1.52851565 6.90402188
9.57270632 3.92339364 6.92780942
9.56945858 8.72728634 6.90089642
8.20222125 6.32895026 6.91231547
6.80787540 8.73935969 6.90045337
10.95412807 6.32714354 6.90385861
8.79328327 3.24331406 9.25235895
8.33839917 5.59297899 9.05414450
5.66217355 5.14859946 9.42443000
5.45541472 6.68171616 9.45614100
8.38096825 5.71055489 10.08830815
5.03391634 5.87687654 9.10675959
8.87308893 3.26941881 10.22184495
6.45636067 4.14833650 10.24177404
7.82668650 4.39284317 10.78906224
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4536 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4236791E+04 (-0.2539723E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.000187 electrons x Angstroem
Tr[quadrupol] -14251.354263
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.005938 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64644499
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407972.40983825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.80602187
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00248824
eigenvalues EBANDS = 2476.69989493
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.79066062 eV
energy without entropy = 4236.79314886 energy(sigma->0) = 4236.79149003
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.4340047E+04 (-0.3937439E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.000187 electrons x Angstroem
Tr[quadrupol] -14251.354263
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.005938 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64644499
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407972.40983825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.80602187
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00406187
eigenvalues EBANDS = -1863.34566559
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.25647352 eV
energy without entropy = -103.25241166 energy(sigma->0) = -103.25511957
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3231874E+03 (-0.3025430E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.000187 electrons x Angstroem
Tr[quadrupol] -14251.354263
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.005938 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64644499
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407972.40983825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.80602187
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01028217
eigenvalues EBANDS = -2186.54741076
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.44387466 eV
energy without entropy = -426.45415683 energy(sigma->0) = -426.44730205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.8577689E+01 (-0.8465667E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.000187 electrons x Angstroem
Tr[quadrupol] -14251.354263
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.005938 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64644499
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407972.40983825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.80602187
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01430693
eigenvalues EBANDS = -2195.12912449
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.02156363 eV
energy without entropy = -435.03587055 energy(sigma->0) = -435.02633260
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.2941458E+00 (-0.2931736E+00)
number of electron 674.0000010 magnetization 69.7937840
augmentation part 188.6829729 magnetization 54.5655404
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.000187 electrons x Angstroem
Tr[quadrupol] -14251.354263
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.005938 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99694E+01 rms(broyden)= 0.99690E+01
rms(prec ) = 0.10036E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64644499
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407972.40983825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.80602187
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01460723
eigenvalues EBANDS = -2195.42357056
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.31570939 eV
energy without entropy = -435.33031662 energy(sigma->0) = -435.32057847
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9725
total energy-change (2. order) : 0.5599477E+02 (-0.1136516E+02)
number of electron 674.0000011 magnetization 66.4068152
augmentation part 198.4989436 magnetization 48.2757417
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.028137 electrons x Angstroem
Tr[quadrupol] -14242.400197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 0.893255 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67646E+01 rms(broyden)= 0.67644E+01
rms(prec ) = 0.69504E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0616
1.0616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.54561531
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407241.85439964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.97875862
PAW double counting = 52103.49583706 -50394.87626693
entropy T*S EENTRO = 0.00449592
eigenvalues EBANDS = -2787.81368093
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.32093898 eV
energy without entropy = -379.32543490 energy(sigma->0) = -379.32243762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9935
total energy-change (2. order) :-0.1180106E+03 (-0.1588417E+02)
number of electron 674.0000011 magnetization 63.3082867
augmentation part 194.5401810 magnetization 52.7225881
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.905760 electrons x Angstroem
Tr[quadrupol] -14265.139034
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024001 eV
added-field ion interaction -31.456852 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89856E+01 rms(broyden)= 0.89853E+01
rms(prec ) = 0.10045E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8833
1.4109 0.3557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.17153031
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -408057.56090578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.56514738
PAW double counting = 57304.53871896 -55642.33184967
entropy T*S EENTRO = -0.00030984
eigenvalues EBANDS = -1997.91259708
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.33156409 eV
energy without entropy = -497.33125425 energy(sigma->0) = -497.33146081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9907
total energy-change (2. order) : 0.1042075E+03 (-0.6037861E+01)
number of electron 674.0000011 magnetization 61.7515497
augmentation part 201.2371028 magnetization 46.8916546
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.638421 electrons x Angstroem
Tr[quadrupol] -14255.113302
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011924 eV
added-field ion interaction 16.457806 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43155E+01 rms(broyden)= 0.43152E+01
rms(prec ) = 0.53118E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8947
1.8068 0.5740 0.3031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.09826554
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407483.52525347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.04156768
PAW double counting = 60478.27411802 -58850.57522975
entropy T*S EENTRO = 0.00117039
eigenvalues EBANDS = -2486.63740320
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.12406318 eV
energy without entropy = -393.12523357 energy(sigma->0) = -393.12445331
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10236
total energy-change (2. order) :-0.1263085E+03 (-0.4893041E+01)
number of electron 674.0000010 magnetization 59.4483209
augmentation part 197.2005215 magnetization 46.9738726
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -3.336249 electrons x Angstroem
Tr[quadrupol] -14249.075514
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.325627 eV
added-field ion interaction -16.326052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89945E+01 rms(broyden)= 0.89943E+01
rms(prec ) = 0.12518E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8400
2.1907 0.7380 0.3080 0.1233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.00070476
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407375.72553481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.07725283
PAW double counting = 61253.10585195 -59630.22251072
entropy T*S EENTRO = 0.00757987
eigenvalues EBANDS = -2681.87459772
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -519.43255223 eV
energy without entropy = -519.44013210 energy(sigma->0) = -519.43507885
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10481
total energy-change (2. order) : 0.1296313E+03 (-0.4108849E+01)
number of electron 674.0000011 magnetization 57.8875093
augmentation part 201.4304669 magnetization 40.8828271
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.765448 electrons x Angstroem
Tr[quadrupol] -14255.674948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017141 eV
added-field ion interaction 12.880980 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39913E+01 rms(broyden)= 0.39909E+01
rms(prec ) = 0.43767E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7558
2.2826 0.7504 0.3829 0.2565 0.1066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.51622227
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407522.06400678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.05774177
PAW double counting = 62360.23798006 -60747.49633957
entropy T*S EENTRO = 0.00266204
eigenvalues EBANDS = -2429.25423792
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.80127652 eV
energy without entropy = -389.80393857 energy(sigma->0) = -389.80216387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9743
total energy-change (2. order) : 0.1654775E+02 (-0.8061533E+00)
number of electron 674.0000011 magnetization 57.1193793
augmentation part 201.4018696 magnetization 40.6442176
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.049312 electrons x Angstroem
Tr[quadrupol] -14255.224798
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000071 eV
added-field ion interaction 0.094181 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19223E+01 rms(broyden)= 0.19222E+01
rms(prec ) = 0.20696E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7119
2.0088 0.7560 0.7560 0.3220 0.3220 0.1066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.74649313
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407528.01223744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.57876001
PAW double counting = 62689.51787199 -61078.24062132
entropy T*S EENTRO = -0.00943755
eigenvalues EBANDS = -2392.03305680
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.25352637 eV
energy without entropy = -373.24408882 energy(sigma->0) = -373.25038052
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10190
total energy-change (2. order) :-0.4486309E+01 (-0.5344747E+00)
number of electron 674.0000011 magnetization 56.1901615
augmentation part 201.0082002 magnetization 39.7688844
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.133343 electrons x Angstroem
Tr[quadrupol] -14254.049784
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000520 eV
added-field ion interaction -1.050367 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14151E+01 rms(broyden)= 0.14150E+01
rms(prec ) = 0.15083E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6822
1.9495 0.8248 0.8248 0.4872 0.2912 0.2912 0.1068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.60149617
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407518.65456451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.33250532
PAW double counting = 62038.98986341 -60419.26538036
entropy T*S EENTRO = -0.00363305
eigenvalues EBANDS = -2409.93882400
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.73983540 eV
energy without entropy = -377.73620235 energy(sigma->0) = -377.73862438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10129
total energy-change (2. order) :-0.2649779E+01 (-0.1739139E+00)
number of electron 674.0000011 magnetization 53.9976474
augmentation part 200.8495844 magnetization 38.0474790
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.141259 electrons x Angstroem
Tr[quadrupol] -14254.456868
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000584 eV
added-field ion interaction -0.691256 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12113E+01 rms(broyden)= 0.12113E+01
rms(prec ) = 0.12769E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6965
2.0077 0.9041 0.9041 0.7686 0.3204 0.3204 0.1068 0.2401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.96054318
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407537.19163139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.10707844
PAW double counting = 61959.94425739 -60338.72934450
entropy T*S EENTRO = -0.00706247
eigenvalues EBANDS = -2393.67215637
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.38961411 eV
energy without entropy = -380.38255163 energy(sigma->0) = -380.38725995
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10194
total energy-change (2. order) :-0.3129524E+01 (-0.8924796E-01)
number of electron 674.0000011 magnetization 51.6511238
augmentation part 200.5754383 magnetization 35.7600864
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.114492 electrons x Angstroem
Tr[quadrupol] -14255.890940
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000383 eV
added-field ion interaction 0.122932 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10429E+01 rms(broyden)= 0.10429E+01
rms(prec ) = 0.10837E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7113
2.0979 0.9939 0.9939 0.9084 0.4606 0.1068 0.3027 0.3027 0.2347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.77493166
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407591.65661759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.64503895
PAW double counting = 62061.92110781 -60440.89006517
entropy T*S EENTRO = -0.00437330
eigenvalues EBANDS = -2340.50786235
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51913838 eV
energy without entropy = -383.51476508 energy(sigma->0) = -383.51768062
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10314
total energy-change (2. order) :-0.2602529E+01 (-0.6585457E-01)
number of electron 674.0000011 magnetization 48.5371005
augmentation part 200.4136788 magnetization 32.7116802
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.086399 electrons x Angstroem
Tr[quadrupol] -14257.156723
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000218 eV
added-field ion interaction 0.608333 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86962E+00 rms(broyden)= 0.86960E+00
rms(prec ) = 0.91370E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7103
2.1419 1.0730 1.0730 0.9323 0.6420 0.1068 0.2999 0.2999 0.3193 0.2153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.26049747
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407634.34642719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.85178677
PAW double counting = 62118.58929368 -60497.81296045
entropy T*S EENTRO = -0.00714860
eigenvalues EBANDS = -2298.85541028
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.12166698 eV
energy without entropy = -386.11451839 energy(sigma->0) = -386.11928412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11013
total energy-change (2. order) :-0.4480268E+01 (-0.1067030E+00)
number of electron 674.0000011 magnetization 44.7825004
augmentation part 200.2659346 magnetization 29.8141064
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.070328 electrons x Angstroem
Tr[quadrupol] -14258.125315
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000145 eV
added-field ion interaction 0.705007 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71400E+00 rms(broyden)= 0.71398E+00
rms(prec ) = 0.74975E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7409
1.8756 1.8756 1.0331 0.7365 0.7365 0.6732 0.1068 0.3107 0.3107 0.2765
0.2143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.35724523
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407667.09437930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.13483744
PAW double counting = 62060.25522977 -60439.11874697
entropy T*S EENTRO = -0.00620657
eigenvalues EBANDS = -2268.32861624
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.60193503 eV
energy without entropy = -390.59572846 energy(sigma->0) = -390.59986617
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11589
total energy-change (2. order) :-0.4799651E+01 (-0.1529594E+00)
number of electron 674.0000011 magnetization 39.8730250
augmentation part 200.1752709 magnetization 25.8113028
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.167735 electrons x Angstroem
Tr[quadrupol] -14258.452234
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000823 eV
added-field ion interaction -5.324945 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67762E+00 rms(broyden)= 0.67759E+00
rms(prec ) = 0.71177E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8124
2.4280 2.4280 0.9640 0.8171 0.8171 0.7526 0.1068 0.3140 0.3140 0.3282
0.2642 0.2145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.32661492
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407686.24066241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.30250792
PAW double counting = 61889.64562803 -60267.33257902
entropy T*S EENTRO = -0.01175118
eigenvalues EBANDS = -2246.29004579
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.40158591 eV
energy without entropy = -395.38983474 energy(sigma->0) = -395.39766885
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12259
total energy-change (2. order) :-0.5558924E+01 (-0.2405936E+00)
number of electron 674.0000011 magnetization 37.4557442
augmentation part 200.1267001 magnetization 25.3135578
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.270220 electrons x Angstroem
Tr[quadrupol] -14258.675895
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002136 eV
added-field ion interaction -12.609599 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76392E+00 rms(broyden)= 0.76390E+00
rms(prec ) = 0.83750E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8015
2.5782 2.5782 0.8865 0.8865 0.8065 0.8065 0.1068 0.3812 0.3435 0.3006
0.3006 0.2348 0.2101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.04064830
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407696.37800756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.04212898
PAW double counting = 61689.82142245 -60065.96193615
entropy T*S EENTRO = -0.01653016
eigenvalues EBANDS = -2232.70693755
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.96051008 eV
energy without entropy = -400.94397991 energy(sigma->0) = -400.95500002
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11044
total energy-change (2. order) :-0.1772232E+01 (-0.6141605E-01)
number of electron 674.0000011 magnetization 33.7241541
augmentation part 200.1189641 magnetization 22.5177256
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.284613 electrons x Angstroem
Tr[quadrupol] -14258.779926
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002370 eV
added-field ion interaction -14.979640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66652E+00 rms(broyden)= 0.66652E+00
rms(prec ) = 0.72514E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8229
3.0855 2.4644 1.0817 1.0817 0.7098 0.7098 0.5618 0.4202 0.1068 0.2997
0.2997 0.2650 0.2170 0.2170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.67037299
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407697.68703227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.95867860
PAW double counting = 61653.61632719 -60029.47823439
entropy T*S EENTRO = -0.01991922
eigenvalues EBANDS = -2229.99163674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.73274222 eV
energy without entropy = -402.71282301 energy(sigma->0) = -402.72610248
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11810
total energy-change (2. order) :-0.3156154E+01 (-0.1165519E+00)
number of electron 674.0000011 magnetization 27.3382221
augmentation part 200.0726853 magnetization 17.5478492
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.262992 electrons x Angstroem
Tr[quadrupol] -14259.069246
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002023 eV
added-field ion interaction -13.056988 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59010E+00 rms(broyden)= 0.59009E+00
rms(prec ) = 0.62758E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9331
4.6246 2.2217 1.2998 1.2998 0.7619 0.7619 0.6938 0.5985 0.1068 0.3320
0.3100 0.3100 0.2650 0.2134 0.1973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.59337166
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407695.04688134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.64041011
PAW double counting = 61647.36157404 -60023.32623357
entropy T*S EENTRO = -0.00592456
eigenvalues EBANDS = -2235.30391413
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.88889619 eV
energy without entropy = -405.88297163 energy(sigma->0) = -405.88692133
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12937
total energy-change (2. order) :-0.3898480E+01 (-0.2199617E+00)
number of electron 674.0000011 magnetization 22.3907460
augmentation part 200.0402741 magnetization 14.8093855
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.261586 electrons x Angstroem
Tr[quadrupol] -14259.281338
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002002 eV
added-field ion interaction -12.987198 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49337E+00 rms(broyden)= 0.49335E+00
rms(prec ) = 0.52766E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1049
7.4602 2.1345 1.4601 1.4601 0.8160 0.8160 0.8223 0.6006 0.1068 0.4053
0.3144 0.3144 0.2889 0.2672 0.2124 0.1987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.66318355
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407682.74972119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.42261057
PAW double counting = 61660.24685347 -60037.02547174
entropy T*S EENTRO = -0.02159359
eigenvalues EBANDS = -2247.52193851
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.78737583 eV
energy without entropy = -409.76578223 energy(sigma->0) = -409.78017796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12014
total energy-change (2. order) :-0.2750487E+01 (-0.1076717E+00)
number of electron 674.0000011 magnetization 20.8009208
augmentation part 200.0243379 magnetization 15.7642850
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.248695 electrons x Angstroem
Tr[quadrupol] -14259.311541
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001809 eV
added-field ion interaction -10.121127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57786E+00 rms(broyden)= 0.57784E+00
rms(prec ) = 0.62241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0676
7.7429 2.1502 1.4895 1.4895 0.8253 0.8253 0.8050 0.6082 0.4130 0.1068
0.3161 0.3161 0.2845 0.2698 0.2122 0.1992 0.0959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.52944647
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407663.53812712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.90285264
PAW double counting = 61650.57847612 -60028.00265620
entropy T*S EENTRO = -0.02613749
eigenvalues EBANDS = -2269.18041858
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.53786255 eV
energy without entropy = -412.51172506 energy(sigma->0) = -412.52915005
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10395
total energy-change (2. order) :-0.1308025E+01 (-0.1077160E-01)
number of electron 674.0000011 magnetization 21.1943706
augmentation part 200.0287922 magnetization 16.9474136
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.238477 electrons x Angstroem
Tr[quadrupol] -14259.176886
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001664 eV
added-field ion interaction -8.993768 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57403E+00 rms(broyden)= 0.57403E+00
rms(prec ) = 0.61852E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0222
7.5604 2.1217 1.4678 1.4678 0.8179 0.8179 0.8223 0.6021 0.3696 0.4289
0.1068 0.3171 0.3171 0.2869 0.2730 0.2140 0.2140 0.1951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.65695098
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407653.30708054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.58125977
PAW double counting = 61631.99410724 -60009.48357115
entropy T*S EENTRO = -0.01951990
eigenvalues EBANDS = -2280.46673557
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.84588756 eV
energy without entropy = -413.82636766 energy(sigma->0) = -413.83938093
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10606
total energy-change (2. order) :-0.4325518E-01 (-0.1699043E-02)
number of electron 674.0000011 magnetization 21.9597654
augmentation part 200.0323720 magnetization 17.5172180
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.240530 electrons x Angstroem
Tr[quadrupol] -14259.208722
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001693 eV
added-field ion interaction -9.071190 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57444E+00 rms(broyden)= 0.57444E+00
rms(prec ) = 0.61965E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9936
7.4589 2.1149 1.4665 1.4665 0.7694 0.8183 0.8183 0.8177 0.5981 0.4408
0.1068 0.3197 0.3197 0.2789 0.2789 0.2090 0.2090 0.1932 0.1932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.57950097
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407655.75138981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.54035884
PAW double counting = 61638.13424670 -60015.63571453
entropy T*S EENTRO = -0.02151108
eigenvalues EBANDS = -2277.93333545
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.88914274 eV
energy without entropy = -413.86763166 energy(sigma->0) = -413.88197238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10267
total energy-change (2. order) : 0.1485415E+00 (-0.1157285E-02)
number of electron 674.0000011 magnetization 22.5502800
augmentation part 200.0334845 magnetization 17.7089531
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.240600 electrons x Angstroem
Tr[quadrupol] -14259.276459
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001694 eV
added-field ion interaction -9.073832 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56552E+00 rms(broyden)= 0.56552E+00
rms(prec ) = 0.60822E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9619
7.4036 2.1175 1.4699 1.4699 1.0139 0.8196 0.8196 0.8117 0.5972 0.4376
0.3201 0.3201 0.1068 0.2770 0.2770 0.1972 0.1972 0.2106 0.2024 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.57685774
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407659.45856649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.69586787
PAW double counting = 61646.51069082 -60023.99753615
entropy T*S EENTRO = -0.02500166
eigenvalues EBANDS = -2274.24161501
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.74060126 eV
energy without entropy = -413.71559960 energy(sigma->0) = -413.73226737
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10204
total energy-change (2. order) : 0.5592378E-01 (-0.4886513E-03)
number of electron 674.0000011 magnetization 26.5267667
augmentation part 200.0328472 magnetization 21.3638955
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.239572 electrons x Angstroem
Tr[quadrupol] -14259.305951
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001679 eV
added-field ion interaction -9.035080 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55220E+00 rms(broyden)= 0.55220E+00
rms(prec ) = 0.59216E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0752
7.1234 3.5221 2.1123 1.5246 1.5246 0.8366 0.8366 0.7851 0.5783 0.5783
0.6135 0.4060 0.1068 0.3134 0.3134 0.3003 0.2708 0.2480 0.2128 0.1974
0.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.61562381
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407661.12681694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.76480274
PAW double counting = 61648.83033614 -60026.27491502
entropy T*S EENTRO = -0.02747207
eigenvalues EBANDS = -2272.66493776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.68467748 eV
energy without entropy = -413.65720541 energy(sigma->0) = -413.67552012
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14657
total energy-change (2. order) : 0.2758809E+00 (-0.9635657E-02)
number of electron 674.0000011 magnetization 31.1571474
augmentation part 200.0558298 magnetization 23.6730951
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.255250 electrons x Angstroem
Tr[quadrupol] -14259.349598
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001906 eV
added-field ion interaction -10.387935 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50109E+00 rms(broyden)= 0.50108E+00
rms(prec ) = 0.54778E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1844
7.4710 5.7607 2.0635 1.5755 1.5755 0.8801 0.8801 0.8249 0.7168 0.7168
0.5786 0.5218 0.1068 0.3366 0.3366 0.3072 0.3072 0.2626 0.2521 0.2127
0.1976 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.26254163
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407667.29804626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.24166584
PAW double counting = 61678.54197846 -60056.03453624
entropy T*S EENTRO = -0.02271193
eigenvalues EBANDS = -2265.29838969
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.40879658 eV
energy without entropy = -413.38608465 energy(sigma->0) = -413.40122593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15925
total energy-change (2. order) : 0.1848620E+00 (-0.1993387E-01)
number of electron 674.0000011 magnetization 35.0985755
augmentation part 200.0819583 magnetization 25.6847165
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.257286 electrons x Angstroem
Tr[quadrupol] -14259.174173
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001937 eV
added-field ion interaction -10.470793 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57313E+00 rms(broyden)= 0.57312E+00
rms(prec ) = 0.60460E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2189
7.6040 7.1558 2.0238 1.6093 1.6093 0.9339 0.9339 0.7541 0.7541 0.8157
0.6008 0.5212 0.1068 0.3414 0.3414 0.3053 0.3053 0.2576 0.2576 0.2126
0.1976 0.2221 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.17965343
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407661.36539800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.86502086
PAW double counting = 61722.35789294 -60100.12701562
entropy T*S EENTRO = -0.00774822
eigenvalues EBANDS = -2271.32504156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.22393455 eV
energy without entropy = -413.21618633 energy(sigma->0) = -413.22135181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14311
total energy-change (2. order) : 0.4579768E+00 (-0.6505219E-02)
number of electron 674.0000011 magnetization 28.8958320
augmentation part 200.0899971 magnetization 18.8377174
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.255596 electrons x Angstroem
Tr[quadrupol] -14259.043635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001911 eV
added-field ion interaction -10.402007 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74335E+00 rms(broyden)= 0.74335E+00
rms(prec ) = 0.76184E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1155
8.1441 4.8410 2.0725 1.5736 1.5736 0.9016 0.9016 0.8257 0.7369 0.7369
0.5462 0.5668 0.5668 0.1068 0.3482 0.3482 0.3068 0.3068 0.2676 0.2676
0.2497 0.2127 0.1976 0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.24846463
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407657.56853106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.62852618
PAW double counting = 61761.73623633 -60139.73416677
entropy T*S EENTRO = 0.00248664
eigenvalues EBANDS = -2275.27767528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.76595770 eV
energy without entropy = -412.76844434 energy(sigma->0) = -412.76678658
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15041
total energy-change (2. order) :-0.1329005E+01 (-0.1268308E-01)
number of electron 674.0000011 magnetization 22.4050701
augmentation part 200.0722733 magnetization 13.6453348
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.238045 electrons x Angstroem
Tr[quadrupol] -14259.004521
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001658 eV
added-field ion interaction -9.687736 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52315E+00 rms(broyden)= 0.52314E+00
rms(prec ) = 0.54451E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1221
9.7748 2.2650 2.2650 2.0879 1.6159 1.6159 0.9094 0.9094 0.7691 0.7691
0.7169 0.6115 0.6115 0.4203 0.1068 0.3645 0.3098 0.3098 0.2998 0.2670
0.2520 0.1976 0.2127 0.2199 0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.96298903
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407651.43301790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.89061316
PAW double counting = 61693.91428115 -60071.52876662
entropy T*S EENTRO = -0.01120378
eigenvalues EBANDS = -2282.08855893
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.09496228 eV
energy without entropy = -414.08375850 energy(sigma->0) = -414.09122769
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16279
total energy-change (2. order) :-0.4019035E+00 (-0.2277198E-01)
number of electron 674.0000011 magnetization 15.5745785
augmentation part 200.0614008 magnetization 9.5368862
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.182996 electrons x Angstroem
Tr[quadrupol] -14258.486852
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000980 eV
added-field ion interaction -6.901405 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49641E+00 rms(broyden)= 0.49639E+00
rms(prec ) = 0.50217E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2458
12.4563 2.6732 2.6732 2.0281 1.7764 1.7764 1.0225 1.0225 0.7895 0.7895
0.6078 0.6078 0.5669 0.5669 0.1068 0.3840 0.3099 0.3099 0.3168 0.3168
0.2639 0.2503 0.2127 0.1719 0.1976 0.1933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.74999866
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407622.62103203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.07171750
PAW double counting = 61630.84844687 -60008.30141492
entropy T*S EENTRO = -0.02966590
eigenvalues EBANDS = -2313.41361754
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.49686574 eV
energy without entropy = -414.46719984 energy(sigma->0) = -414.48697710
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15952
total energy-change (2. order) :-0.5745081E+00 (-0.2105956E-01)
number of electron 674.0000011 magnetization 7.8700415
augmentation part 200.0621278 magnetization 5.0377541
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.122684 electrons x Angstroem
Tr[quadrupol] -14257.471275
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000440 eV
added-field ion interaction -3.528709 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54502E+00 rms(broyden)= 0.54500E+00
rms(prec ) = 0.54773E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3389
15.6760 2.6815 2.6815 2.0017 1.8072 1.8072 1.0812 1.0812 0.7835 0.7835
0.6145 0.6145 0.5604 0.5604 0.4411 0.1068 0.3420 0.3420 0.3060 0.3060
0.2833 0.2663 0.2496 0.2127 0.1976 0.1719 0.1923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.12323418
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407576.86488296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.00140369
PAW double counting = 61623.16097562 -60001.27130851
entropy T*S EENTRO = -0.00497126
eigenvalues EBANDS = -2361.41452626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.07137388 eV
energy without entropy = -415.06640262 energy(sigma->0) = -415.06971679
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15559
total energy-change (2. order) :-0.8349498E+00 (-0.1829728E-01)
number of electron 674.0000011 magnetization 4.4885790
augmentation part 200.1103508 magnetization 3.1602990
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.091047 electrons x Angstroem
Tr[quadrupol] -14256.707980
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000243 eV
added-field ion interaction -1.803792 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28596E+00 rms(broyden)= 0.28594E+00
rms(prec ) = 0.29806E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3468
17.0886 2.6167 2.6167 2.0000 1.7934 1.7934 1.1146 1.1146 0.7801 0.7801
0.6335 0.6335 0.5686 0.5686 0.4116 0.1068 0.3326 0.3326 0.2992 0.2992
0.2734 0.2734 0.2540 0.2540 0.2126 0.1976 0.1719 0.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.84834844
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407541.78710299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.86277861
PAW double counting = 61602.36133113 -59980.96033400
entropy T*S EENTRO = 0.01663768
eigenvalues EBANDS = -2397.44668416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.90632367 eV
energy without entropy = -415.92296135 energy(sigma->0) = -415.91186956
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13090
total energy-change (2. order) :-0.2696752E+00 (-0.3401557E-02)
number of electron 674.0000011 magnetization 4.3689121
augmentation part 200.1474239 magnetization 3.5733707
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.082841 electrons x Angstroem
Tr[quadrupol] -14256.313245
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000201 eV
added-field ion interaction -1.394046 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20480E+00 rms(broyden)= 0.20479E+00
rms(prec ) = 0.22199E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3216
17.1639 2.6282 2.6282 1.9755 1.7967 1.7967 1.1197 1.1197 0.7759 0.7759
0.6197 0.6197 0.6023 0.6023 0.3916 0.3916 0.1068 0.4003 0.3233 0.3233
0.3072 0.3072 0.2643 0.2643 0.2489 0.2127 0.1976 0.1719 0.1910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.25813683
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407524.91328618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.47145452
PAW double counting = 61598.29754510 -59977.08262820
entropy T*S EENTRO = 0.00649986
eigenvalues EBANDS = -2414.41242245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17599891 eV
energy without entropy = -416.18249877 energy(sigma->0) = -416.17816553
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10454
total energy-change (2. order) :-0.2405028E-01 (-0.3691855E-03)
number of electron 674.0000011 magnetization 4.9645137
augmentation part 200.1511326 magnetization 4.2243505
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.082904 electrons x Angstroem
Tr[quadrupol] -14256.199056
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000201 eV
added-field ion interaction -1.147753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18572E+00 rms(broyden)= 0.18572E+00
rms(prec ) = 0.20207E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3242
17.4288 2.6837 2.6837 1.8796 1.8796 1.8197 1.1560 1.1560 0.8083 0.8083
0.7174 0.7174 0.6128 0.6128 0.5853 0.5853 0.4251 0.1068 0.3366 0.3366
0.3081 0.3081 0.2885 0.2650 0.2500 0.2127 0.1719 0.1971 0.1971 0.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.50442943
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407520.52822594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.43349934
PAW double counting = 61609.34899042 -59988.18951711
entropy T*S EENTRO = 0.00574069
eigenvalues EBANDS = -2418.97366763
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20004919 eV
energy without entropy = -416.20578987 energy(sigma->0) = -416.20196275
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11563
total energy-change (2. order) :-0.1705050E+00 (-0.1069259E-02)
number of electron 674.0000011 magnetization 3.8066554
augmentation part 200.1553004 magnetization 2.9939698
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.081747 electrons x Angstroem
Tr[quadrupol] -14255.907338
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000196 eV
added-field ion interaction -0.643938 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15222E+00 rms(broyden)= 0.15221E+00
rms(prec ) = 0.16435E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3972
19.7467 2.5080 2.5080 2.2732 2.2732 1.5352 1.5352 1.3966 0.8215 0.8215
0.7754 0.7754 0.5607 0.5607 0.6272 0.5572 0.5572 0.1068 0.3641 0.3607
0.3090 0.3090 0.3040 0.2703 0.2639 0.2500 0.2127 0.1976 0.1909 0.1719
0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.00825010
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407510.58225784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.22806885
PAW double counting = 61645.78102317 -60024.79791943
entropy T*S EENTRO = 0.00565309
eigenvalues EBANDS = -2429.21207379
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37055423 eV
energy without entropy = -416.37620732 energy(sigma->0) = -416.37243859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13071
total energy-change (2. order) :-0.2577228E+00 (-0.2122558E-02)
number of electron 674.0000011 magnetization 2.0658242
augmentation part 200.1925265 magnetization 1.5467914
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.039419 electrons x Angstroem
Tr[quadrupol] -14255.031448
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000045 eV
added-field ion interaction -1.839466 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10748E+00 rms(broyden)= 0.10747E+00
rms(prec ) = 0.11215E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4288
21.2974 2.4002 2.4002 2.5604 2.5604 1.5862 1.5862 1.2700 0.8210 0.8210
0.7836 0.7836 0.6800 0.5571 0.5571 0.5830 0.5830 0.4594 0.1068 0.3671
0.3090 0.3090 0.3296 0.2998 0.2640 0.2574 0.2491 0.2127 0.1976 0.1909
0.1719 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.81287216
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407482.62430604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.80144502
PAW double counting = 61686.71797501 -60066.13473705
entropy T*S EENTRO = 0.00265157
eigenvalues EBANDS = -2455.40287931
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62827702 eV
energy without entropy = -416.63092859 energy(sigma->0) = -416.62916088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12979
total energy-change (2. order) :-0.2351733E+00 (-0.2115979E-02)
number of electron 674.0000011 magnetization 1.0283930
augmentation part 200.2261919 magnetization 0.8979133
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.000772 electrons x Angstroem
Tr[quadrupol] -14254.359711
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.047550 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86397E-01 rms(broyden)= 0.86391E-01
rms(prec ) = 0.89046E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4409
22.1764 2.6639 2.6639 2.3568 2.3568 1.6003 1.6003 1.2703 0.9366 0.9366
0.7918 0.7918 0.7279 0.7279 0.5472 0.5472 0.5582 0.5582 0.1068 0.3827
0.3398 0.3088 0.3088 0.3097 0.2831 0.2647 0.2470 0.2470 0.2127 0.1976
0.1909 0.1719 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.60483367
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407457.38547788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.41127884
PAW double counting = 61699.96896384 -60079.62156107
entropy T*S EENTRO = -0.00034615
eigenvalues EBANDS = -2482.03984319
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.86345033 eV
energy without entropy = -416.86310419 energy(sigma->0) = -416.86333495
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11760
total energy-change (2. order) :-0.1727479E+00 (-0.1099276E-02)
number of electron 674.0000011 magnetization 0.7178479
augmentation part 200.2247314 magnetization 0.8023109
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.003096 electrons x Angstroem
Tr[quadrupol] -14253.917310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.209146 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94346E-01 rms(broyden)= 0.94345E-01
rms(prec ) = 0.10086E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4174
22.3898 2.6342 2.6342 2.3482 2.3482 1.6012 1.6012 1.3591 0.9707 0.9707
0.8019 0.8019 0.7470 0.7470 0.5410 0.5410 0.5453 0.5453 0.1068 0.3949
0.3261 0.3261 0.3087 0.3087 0.3009 0.3009 0.2637 0.2506 0.2127 0.2370
0.1976 0.1908 0.1719 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.86152880
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407444.44200829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.19897818
PAW double counting = 61688.69329578 -60068.21458479
entropy T*S EENTRO = -0.00100913
eigenvalues EBANDS = -2495.33110042
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03619827 eV
energy without entropy = -417.03518913 energy(sigma->0) = -417.03586189
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11040
total energy-change (2. order) :-0.4284340E-01 (-0.5176522E-03)
number of electron 674.0000011 magnetization 0.7128152
augmentation part 200.2166988 magnetization 0.8475904
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.000133 electrons x Angstroem
Tr[quadrupol] -14253.731141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.008986 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80040E-01 rms(broyden)= 0.80039E-01
rms(prec ) = 0.84599E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4114
22.6038 2.3476 2.3476 2.5991 2.5991 2.0095 1.4787 1.4787 0.9398 0.9398
0.8115 0.8115 0.7994 0.7994 0.5509 0.5509 0.6505 0.5665 0.5665 0.1068
0.3811 0.3601 0.3090 0.3090 0.3129 0.2942 0.2643 0.2495 0.2459 0.2127
0.1976 0.1909 0.1719 0.1670 0.1771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64339729
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407439.65973656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.16685988
PAW double counting = 61676.18482098 -60055.51730574
entropy T*S EENTRO = -0.00009609
eigenvalues EBANDS = -2500.09568305
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07904166 eV
energy without entropy = -417.07894557 energy(sigma->0) = -417.07900963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11830
total energy-change (2. order) :-0.1054117E+00 (-0.1012486E-02)
number of electron 674.0000011 magnetization 0.3918066
augmentation part 200.2049287 magnetization 0.5111216
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.002994 electrons x Angstroem
Tr[quadrupol] -14253.483944
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.202231 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58220E-01 rms(broyden)= 0.58218E-01
rms(prec ) = 0.61956E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4224
22.8102 2.8653 2.8653 2.3531 2.3531 2.4816 1.4351 1.4351 1.2689 0.8805
0.8805 0.7894 0.7894 0.7192 0.7192 0.5533 0.5533 0.5642 0.5642 0.4184
0.1068 0.3592 0.3592 0.3091 0.3091 0.3053 0.2915 0.2642 0.2497 0.2455
0.2127 0.1976 0.1908 0.1719 0.1686 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.45015167
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407433.44948197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.09286364
PAW double counting = 61662.01471347 -60041.05771903
entropy T*S EENTRO = -0.00050501
eigenvalues EBANDS = -2506.43317771
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18445333 eV
energy without entropy = -417.18394831 energy(sigma->0) = -417.18428499
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12534
total energy-change (2. order) :-0.9865631E-01 (-0.1706575E-02)
number of electron 674.0000011 magnetization 0.1448168
augmentation part 200.1968432 magnetization 0.3152915
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.011202 electrons x Angstroem
Tr[quadrupol] -14253.058383
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.723282 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66473E-01 rms(broyden)= 0.66471E-01
rms(prec ) = 0.77745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4317
23.0205 3.8028 2.5566 2.5566 2.3548 2.3548 1.4318 1.4318 1.4412 0.9581
0.9581 0.7954 0.7954 0.7322 0.7322 0.5473 0.5473 0.5715 0.5715 0.5714
0.1068 0.3880 0.3587 0.3090 0.3090 0.3216 0.2989 0.2863 0.2644 0.2495
0.2437 0.2127 0.1976 0.1909 0.1719 0.1684 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.92909773
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407421.69149752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.00864071
PAW double counting = 61652.35242278 -60031.14737758
entropy T*S EENTRO = -0.00005664
eigenvalues EBANDS = -2517.93304073
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.28310964 eV
energy without entropy = -417.28305300 energy(sigma->0) = -417.28309076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12181
total energy-change (2. order) :-0.3812940E-01 (-0.1354504E-02)
number of electron 674.0000011 magnetization -0.1864527
augmentation part 200.1957632 magnetization 0.0138247
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.026714 electrons x Angstroem
Tr[quadrupol] -14252.618509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction -1.565391 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54879E-01 rms(broyden)= 0.54878E-01
rms(prec ) = 0.59582E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4364
23.3791 4.5086 2.3565 2.3565 2.4328 2.4328 1.6082 1.4482 1.4482 0.9789
0.9789 0.8045 0.8045 0.7784 0.7784 0.5514 0.5514 0.5903 0.5903 0.5857
0.4398 0.1068 0.3712 0.3460 0.3090 0.3090 0.3075 0.2950 0.2712 0.2643
0.2501 0.2426 0.2127 0.1976 0.1909 0.1719 0.1683 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.08697172
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407409.09009264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.94461537
PAW double counting = 61657.36331501 -60036.13128970
entropy T*S EENTRO = 0.00002958
eigenvalues EBANDS = -2529.69349000
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32123904 eV
energy without entropy = -417.32126862 energy(sigma->0) = -417.32124890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11573
total energy-change (2. order) :-0.9373020E-01 (-0.6681187E-03)
number of electron 674.0000011 magnetization -0.6135722
augmentation part 200.2014086 magnetization -0.3854896
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.037545 electrons x Angstroem
Tr[quadrupol] -14252.304789
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction -2.088084 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37227E-01 rms(broyden)= 0.37226E-01
rms(prec ) = 0.38270E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4419
23.6871 4.7400 2.3601 2.3601 2.5915 2.5915 1.6339 1.4926 1.4926 0.8807
0.8807 0.8118 0.8118 0.7710 0.7710 0.7763 0.7763 0.5522 0.5522 0.5643
0.5643 0.1068 0.4014 0.3576 0.3576 0.3091 0.3091 0.3038 0.3002 0.2633
0.2633 0.2127 0.2498 0.2425 0.1976 0.1909 0.1719 0.1683 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.56425820
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407399.45519263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.82171962
PAW double counting = 61659.30792198 -60038.11902368
entropy T*S EENTRO = 0.00029013
eigenvalues EBANDS = -2538.73364447
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41496924 eV
energy without entropy = -417.41525937 energy(sigma->0) = -417.41506595
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11584
total energy-change (2. order) :-0.8104618E-01 (-0.4920447E-03)
number of electron 674.0000011 magnetization -0.6640822
augmentation part 200.2022404 magnetization -0.4019721
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.050060 electrons x Angstroem
Tr[quadrupol] -14252.143877
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000073 eV
added-field ion interaction -2.634742 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47103E-01 rms(broyden)= 0.47103E-01
rms(prec ) = 0.48891E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
23.8662 6.2219 2.3596 2.3596 2.5751 2.5751 1.9572 1.4546 1.4546 0.9680
0.9680 0.9013 0.9013 0.7989 0.7989 0.7454 0.7454 0.5514 0.5514 0.5694
0.5429 0.5429 0.1068 0.3702 0.3702 0.3090 0.3090 0.3244 0.3060 0.2926
0.2643 0.2127 0.2563 0.2502 0.2422 0.1976 0.1909 0.1719 0.1683 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.01756800
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407394.70034345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.74375386
PAW double counting = 61650.30121478 -60029.06676086
entropy T*S EENTRO = 0.00107930
eigenvalues EBANDS = -2542.99122867
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49601541 eV
energy without entropy = -417.49709472 energy(sigma->0) = -417.49637518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11559
total energy-change (2. order) :-0.5190541E-01 (-0.4030651E-03)
number of electron 674.0000011 magnetization -0.5095718
augmentation part 200.2031923 magnetization -0.2720960
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.063805 electrons x Angstroem
Tr[quadrupol] -14251.961590
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000119 eV
added-field ion interaction -3.167806 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39790E-01 rms(broyden)= 0.39789E-01
rms(prec ) = 0.40811E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5035
23.8727 7.9654 2.5893 2.5893 2.3565 2.3565 2.2343 1.4078 1.4078 1.1167
1.1167 0.9039 0.9039 0.8034 0.8034 0.7472 0.7472 0.5519 0.5519 0.6482
0.5646 0.5646 0.1068 0.3942 0.3657 0.3492 0.3090 0.3090 0.3072 0.2999
0.2852 0.2642 0.2127 0.2507 0.2521 0.2420 0.1976 0.1909 0.1719 0.1683
0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.48445809
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407389.66476686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68263562
PAW double counting = 61655.61292941 -60034.43297208
entropy T*S EENTRO = 0.00080575
eigenvalues EBANDS = -2547.42971237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.54792083 eV
energy without entropy = -417.54872657 energy(sigma->0) = -417.54818941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11253
total energy-change (2. order) :-0.9130108E-01 (-0.2138421E-03)
number of electron 674.0000011 magnetization -0.3668121
augmentation part 200.2036318 magnetization -0.1805143
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.074643 electrons x Angstroem
Tr[quadrupol] -14251.839820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000163 eV
added-field ion interaction -3.483159 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25217E-01 rms(broyden)= 0.25216E-01
rms(prec ) = 0.27789E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5095
23.7576 8.9022 2.7346 2.7346 2.3550 2.3550 2.3094 1.4264 1.4264 1.1127
1.1127 0.9063 0.9063 0.8045 0.8045 0.7777 0.7777 0.7413 0.5522 0.5522
0.5771 0.5771 0.4308 0.1068 0.3634 0.3634 0.3090 0.3090 0.3217 0.3143
0.2952 0.2127 0.2686 0.2640 0.2497 0.2497 0.2408 0.1976 0.1909 0.1719
0.1683 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.16906130
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407386.17657039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57890634
PAW double counting = 61666.07324046 -60044.98644786
entropy T*S EENTRO = 0.00041135
eigenvalues EBANDS = -2550.49652474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63922191 eV
energy without entropy = -417.63963326 energy(sigma->0) = -417.63935902
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10666
total energy-change (2. order) :-0.6096978E-01 (-0.5754241E-04)
number of electron 674.0000011 magnetization -0.3083991
augmentation part 200.2045154 magnetization -0.1720964
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.082184 electrons x Angstroem
Tr[quadrupol] -14251.819462
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000198 eV
added-field ion interaction -3.589852 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15580E-01 rms(broyden)= 0.15580E-01
rms(prec ) = 0.17182E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5073
23.6541 9.5389 2.8174 2.8174 2.3548 2.3548 2.3217 1.4546 1.4546 1.0590
0.9319 0.9319 0.9574 0.9574 0.8030 0.8030 0.7575 0.7575 0.5523 0.5523
0.6048 0.6048 0.4900 0.4900 0.1068 0.3935 0.3630 0.3385 0.3090 0.3090
0.3056 0.2945 0.2644 0.2669 0.2127 0.2498 0.2422 0.2446 0.1976 0.1909
0.1719 0.1683 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.06233354
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407385.53079677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51797194
PAW double counting = 61669.58994108 -60048.54571001
entropy T*S EENTRO = 0.00013412
eigenvalues EBANDS = -2550.99276721
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70019169 eV
energy without entropy = -417.70032581 energy(sigma->0) = -417.70023639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10318
total energy-change (2. order) :-0.1385830E-01 (-0.1871339E-04)
number of electron 674.0000011 magnetization -0.2802650
augmentation part 200.2045989 magnetization -0.1704207
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.087477 electrons x Angstroem
Tr[quadrupol] -14251.840781
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000224 eV
added-field ion interaction -3.560052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12483E-01 rms(broyden)= 0.12482E-01
rms(prec ) = 0.13049E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5206
23.5441 10.5270 2.8271 2.8271 2.3549 2.3549 2.2742 1.4068 1.4068 1.2148
1.2148 1.1483 1.1483 0.8052 0.8052 0.8313 0.8313 0.6990 0.6990 0.5522
0.5522 0.6114 0.5619 0.5619 0.1068 0.4006 0.3657 0.3617 0.3090 0.3090
0.3219 0.3062 0.2937 0.2127 0.2643 0.2643 0.2498 0.2453 0.2412 0.1976
0.1909 0.1719 0.1683 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.09210760
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407386.04384154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50961501
PAW double counting = 61669.05997736 -60048.01913324
entropy T*S EENTRO = 0.00002822
eigenvalues EBANDS = -2550.51150501
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71404998 eV
energy without entropy = -417.71407821 energy(sigma->0) = -417.71405939
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10627
total energy-change (2. order) :-0.7437337E-02 (-0.1568099E-04)
number of electron 674.0000011 magnetization -0.2167141
augmentation part 200.2035110 magnetization -0.1253323
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.094189 electrons x Angstroem
Tr[quadrupol] -14251.871634
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000260 eV
added-field ion interaction -3.552203 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11562E-01 rms(broyden)= 0.11562E-01
rms(prec ) = 0.12253E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5735
23.2670 11.2988 2.4127 2.4127 2.7995 2.1678 2.1678 1.6186 1.6186 0.9860
0.9860 0.8314 0.8314 0.7323 0.7323 0.5113 0.5113 0.5392 0.5392 0.5644
0.5405 0.1348 0.3850 0.3658 0.3658 0.3390 0.1651 0.1688 0.1720 0.1909
0.1975 0.2121 0.3128 0.3069 0.2948 0.2413 0.2452 0.2496 0.2618 0.2641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.09992099
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407387.02154201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51057745
PAW double counting = 61667.22322418 -60046.16789237
entropy T*S EENTRO = -0.00006609
eigenvalues EBANDS = -2549.56441107
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72148732 eV
energy without entropy = -417.72142123 energy(sigma->0) = -417.72146529
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10153
total energy-change (2. order) :-0.2655279E-02 (-0.8238379E-05)
number of electron 674.0000011 magnetization -0.1857933
augmentation part 200.2025975 magnetization -0.1147312
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.098418 electrons x Angstroem
Tr[quadrupol] -14251.901259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000283 eV
added-field ion interaction -3.418027 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88759E-02 rms(broyden)= 0.88757E-02
rms(prec ) = 0.95311E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5717
23.2886 11.6674 2.4219 2.4219 2.9069 2.3750 2.3750 1.6504 1.6504 1.0206
1.0206 0.8269 0.8269 0.7385 0.7385 0.5076 0.5076 0.5950 0.5950 0.5325
0.5325 0.1349 0.3940 0.3940 0.3623 0.3623 0.1651 0.1688 0.1720 0.1908
0.1975 0.2121 0.3246 0.3086 0.2950 0.2950 0.2411 0.2453 0.2496 0.2618
0.2635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.23407285
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407387.79733651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51422209
PAW double counting = 61666.15719703 -60045.09185141
entropy T*S EENTRO = -0.00009058
eigenvalues EBANDS = -2548.93905768
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72414260 eV
energy without entropy = -417.72405201 energy(sigma->0) = -417.72411240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8205
total energy-change (2. order) :-0.1516823E-02 (-0.4501963E-05)
number of electron 674.0000011 magnetization -0.1387538
augmentation part 200.2033326 magnetization -0.0795240
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.101107 electrons x Angstroem
Tr[quadrupol] -14251.926265
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000299 eV
added-field ion interaction -3.209771 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73278E-02 rms(broyden)= 0.73277E-02
rms(prec ) = 0.75126E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5624
23.2038 11.9233 3.0814 2.4325 2.4325 2.4065 2.4065 1.6715 1.6715 1.0930
1.0930 0.8279 0.8279 0.7563 0.7563 0.4992 0.4992 0.6608 0.5436 0.5436
0.5617 0.5486 0.1290 0.3942 0.3681 0.3681 0.3467 0.3211 0.1652 0.1690
0.1719 0.1908 0.1975 0.2124 0.3074 0.2950 0.2817 0.2617 0.2635 0.2494
0.2449 0.2410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.44231325
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407388.20266209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51424267
PAW double counting = 61665.58088712 -60044.51912122
entropy T*S EENTRO = -0.00008154
eigenvalues EBANDS = -2548.73993923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72565942 eV
energy without entropy = -417.72557788 energy(sigma->0) = -417.72563224
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7462
total energy-change (2. order) :-0.3105330E-03 (-0.2454120E-05)
number of electron 674.0000011 magnetization -0.0737535
augmentation part 200.2035942 magnetization -0.0278992
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.103433 electrons x Angstroem
Tr[quadrupol] -14251.951727
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000313 eV
added-field ion interaction -2.974999 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55498E-02 rms(broyden)= 0.55497E-02
rms(prec ) = 0.58035E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5487
23.1149 12.0623 3.3326 2.4075 2.4075 2.3861 2.3861 1.6970 1.6970 1.1723
1.1723 0.8469 0.8469 0.7807 0.7807 0.7319 0.4998 0.4998 0.6231 0.5631
0.5379 0.5379 0.1264 0.4062 0.3715 0.3715 0.3520 0.1651 0.1687 0.1719
0.1908 0.1976 0.2126 0.3321 0.3143 0.3065 0.2933 0.2411 0.2447 0.2497
0.2691 0.2625 0.2625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.67707122
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407388.65444476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51567322
PAW double counting = 61665.39990321 -60044.34037837
entropy T*S EENTRO = -0.00009836
eigenvalues EBANDS = -2548.52239773
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72596995 eV
energy without entropy = -417.72587159 energy(sigma->0) = -417.72593717
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7245
total energy-change (2. order) :-0.8457453E-04 (-0.2609355E-05)
number of electron 674.0000011 magnetization -0.0472963
augmentation part 200.2033876 magnetization -0.0198945
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.106180 electrons x Angstroem
Tr[quadrupol] -14252.000219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000330 eV
added-field ion interaction -2.420410 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32633E-02 rms(broyden)= 0.32631E-02
rms(prec ) = 0.37583E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5423
23.0432 12.1170 3.6539 2.3846 2.3846 2.3886 2.3886 1.7523 1.7523 1.5861
0.9416 0.9416 0.8693 0.8693 0.7406 0.7406 0.7316 0.5120 0.5120 0.5508
0.5508 0.5387 0.4453 0.1173 0.3910 0.3910 0.3610 0.3610 0.3243 0.3067
0.2977 0.2977 0.1652 0.1686 0.1719 0.1908 0.1976 0.2125 0.2620 0.2642
0.2505 0.2475 0.2411 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.23164385
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407389.39261446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51851058
PAW double counting = 61665.27100785 -60044.21293543
entropy T*S EENTRO = -0.00011806
eigenvalues EBANDS = -2548.34025047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72605453 eV
energy without entropy = -417.72593647 energy(sigma->0) = -417.72601518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6652
total energy-change (2. order) :-0.3107695E-03 (-0.1101559E-05)
number of electron 674.0000011 magnetization -0.0273018
augmentation part 200.2029790 magnetization -0.0095010
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.107596 electrons x Angstroem
Tr[quadrupol] -14252.047236
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000339 eV
added-field ion interaction -1.810630 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24508E-02 rms(broyden)= 0.24505E-02
rms(prec ) = 0.28296E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4942
17.6361 12.3249 3.9278 2.8137 2.8137 2.4780 2.1960 1.2967 1.2967 0.8609
0.8609 0.7719 0.7719 0.7558 0.7558 0.5296 0.5296 0.5912 0.5912 0.4961
0.4961 0.4266 0.3839 0.3658 0.3323 0.1621 0.1643 0.1700 0.1708 0.1915
0.1971 0.3058 0.2965 0.2945 0.2640 0.2567 0.2567 0.2414 0.2447 0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.84141494
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407390.02515008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52058977
PAW double counting = 61665.05168695 -60043.99434516
entropy T*S EENTRO = -0.00013240
eigenvalues EBANDS = -2548.31913095
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72636530 eV
energy without entropy = -417.72623290 energy(sigma->0) = -417.72632117
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6757
total energy-change (2. order) :-0.2841770E-03 (-0.9784756E-06)
number of electron 674.0000011 magnetization -0.0345835
augmentation part 200.2024039 magnetization -0.0236289
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.110992 electrons x Angstroem
Tr[quadrupol] -14251.838568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000360 eV
added-field ion interaction -6.172849 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35482E-02 rms(broyden)= 0.35480E-02
rms(prec ) = 0.47732E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5029
18.4336 12.2478 4.1910 2.7697 2.7697 2.4265 2.4265 1.3405 1.3405 0.9095
0.9095 0.9470 0.7022 0.7022 0.8072 0.4923 0.4923 0.6406 0.5891 0.5891
0.6022 0.1154 0.4261 0.3866 0.3765 0.1652 0.1684 0.1718 0.1909 0.1970
0.3381 0.3381 0.3026 0.3026 0.2969 0.2671 0.2641 0.2409 0.2509 0.2446
0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.47917394
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407390.60056289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52251449
PAW double counting = 61664.68119933 -60043.62084536
entropy T*S EENTRO = -0.00015171
eigenvalues EBANDS = -2543.38667890
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72664947 eV
energy without entropy = -417.72649776 energy(sigma->0) = -417.72659890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6391
total energy-change (2. order) :-0.4796992E-03 (-0.3758501E-06)
number of electron 674.0000011 magnetization -0.0212624
augmentation part 200.2024539 magnetization -0.0097437
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.113328 electrons x Angstroem
Tr[quadrupol] -14251.738398
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000376 eV
added-field ion interaction -8.331536 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35330E-02 rms(broyden)= 0.35329E-02
rms(prec ) = 0.46587E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4917
18.4042 12.3019 4.3741 2.8297 2.8297 2.4930 2.3395 1.3608 1.3608 1.3253
0.8611 0.8611 0.6976 0.6976 0.7680 0.7209 0.5066 0.5066 0.6108 0.5897
0.5897 0.4372 0.1244 0.4056 0.3879 0.3651 0.1652 0.1684 0.1718 0.1969
0.1909 0.3339 0.3188 0.2978 0.2978 0.2744 0.2341 0.2634 0.2569 0.2493
0.2446 0.2401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.32047162
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407390.77898926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52250772
PAW double counting = 61664.53794844 -60043.47807062
entropy T*S EENTRO = -0.00013933
eigenvalues EBANDS = -2541.04955936
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72712917 eV
energy without entropy = -417.72698984 energy(sigma->0) = -417.72708273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6419
total energy-change (2. order) :-0.2955054E-03 (-0.3433502E-06)
number of electron 674.0000011 magnetization -0.0172074
augmentation part 200.2025139 magnetization -0.0095867
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.113979 electrons x Angstroem
Tr[quadrupol] -14251.709664
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000380 eV
added-field ion interaction -9.059542 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16956E-02 rms(broyden)= 0.16953E-02
rms(prec ) = 0.19076E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4783
18.5897 12.2947 4.3824 2.8296 2.8296 2.5026 2.2769 1.5232 1.2932 1.2932
0.9932 0.9932 0.7373 0.7373 0.7638 0.7133 0.5106 0.5106 0.6045 0.6045
0.5297 0.5297 0.0812 0.4371 0.3899 0.3764 0.3573 0.3376 0.1653 0.1684
0.1718 0.1908 0.1964 0.2104 0.3179 0.2976 0.2976 0.2715 0.2636 0.2587
0.2407 0.2448 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.59246136
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407390.98176345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52293610
PAW double counting = 61664.66054215 -60043.60187959
entropy T*S EENTRO = -0.00015119
eigenvalues EBANDS = -2540.11827167
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72742468 eV
energy without entropy = -417.72727349 energy(sigma->0) = -417.72737428
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6343
total energy-change (2. order) :-0.3228086E-03 (-0.3314141E-06)
number of electron 674.0000011 magnetization -0.0141230
augmentation part 200.2026398 magnetization -0.0074232
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.113732 electrons x Angstroem
Tr[quadrupol] -14251.694671
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000378 eV
added-field ion interaction -9.379264 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14174E-02 rms(broyden)= 0.14170E-02
rms(prec ) = 0.17725E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4613
18.6391 12.2861 4.4036 2.8299 2.8299 2.4826 2.2779 1.5853 1.3518 1.3518
0.9644 0.9644 0.7242 0.7242 0.8010 0.8010 0.5211 0.5211 0.6842 0.6112
0.5348 0.5348 0.0743 0.4563 0.3956 0.3898 0.3648 0.1652 0.1684 0.1718
0.1908 0.1977 0.2010 0.3423 0.3322 0.3098 0.2992 0.2945 0.2722 0.2639
0.2408 0.2448 0.2487 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.27274088
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407391.06440170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52278799
PAW double counting = 61664.81601564 -60043.75895447
entropy T*S EENTRO = -0.00013966
eigenvalues EBANDS = -2539.71449780
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72774749 eV
energy without entropy = -417.72760783 energy(sigma->0) = -417.72770094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4550
total energy-change (2. order) :-0.2658988E-03 (-0.1076196E-06)
number of electron 674.0000011 magnetization -0.0132554
augmentation part 200.2026393 magnetization -0.0073472
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.113810 electrons x Angstroem
Tr[quadrupol] -14251.694835
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000379 eV
added-field ion interaction -9.385680 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12463E-02 rms(broyden)= 0.12461E-02
rms(prec ) = 0.16333E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1957
11.7540 5.5912 4.7333 2.3217 2.3217 2.3011 2.3011 1.9429 1.1035 0.9229
0.7946 0.7946 0.8489 0.8489 0.7897 0.4967 0.4967 0.6666 0.6666 0.5784
0.0629 0.4906 0.4906 0.4155 0.3781 0.1649 0.1719 0.1683 0.3428 0.1900
0.1977 0.3255 0.3189 0.2971 0.2946 0.2637 0.2409 0.2480 0.2480 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.26632440
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407391.15642551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52292090
PAW double counting = 61664.92385331 -60043.86796495
entropy T*S EENTRO = -0.00014697
eigenvalues EBANDS = -2539.61527620
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72801339 eV
energy without entropy = -417.72786642 energy(sigma->0) = -417.72796440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4336
total energy-change (2. order) :-0.3052032E-03 (-0.9854251E-07)
number of electron 674.0000011 magnetization -0.0147451
augmentation part 200.2025703 magnetization -0.0095184
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.113831 electrons x Angstroem
Tr[quadrupol] -14251.711803
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000379 eV
added-field ion interaction -9.047732 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10974E-02 rms(broyden)= 0.10971E-02
rms(prec ) = 0.13762E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1955
11.7840 5.0276 5.0276 2.3126 2.3126 2.5406 2.3946 2.2798 1.3209 0.8928
0.8928 0.9166 0.7861 0.7861 0.8319 0.4963 0.4963 0.6680 0.6680 0.5950
0.0628 0.5095 0.4976 0.4117 0.4117 0.3747 0.3434 0.1649 0.1719 0.1683
0.1900 0.1977 0.3249 0.3208 0.2973 0.2941 0.2637 0.2409 0.2482 0.2482
0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.60427191
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407391.27890547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52310764
PAW double counting = 61664.86959542 -60043.81382250
entropy T*S EENTRO = -0.00014625
eigenvalues EBANDS = -2539.83112096
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72831859 eV
energy without entropy = -417.72817234 energy(sigma->0) = -417.72826984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4092
total energy-change (2. order) :-0.3136032E-03 (-0.9745691E-07)
number of electron 674.0000011 magnetization -0.0096043
augmentation part 200.2025489 magnetization -0.0042861
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.113625 electrons x Angstroem
Tr[quadrupol] -14251.744198
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000378 eV
added-field ion interaction -8.353378 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90584E-03 rms(broyden)= 0.90555E-03
rms(prec ) = 0.10374E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2206
11.7757 5.5215 5.5215 3.3519 2.1999 2.1999 2.2832 2.2832 1.4383 0.9910
0.9325 0.9325 0.7795 0.7795 0.7906 0.7906 0.4956 0.4956 0.6357 0.6357
0.5868 0.0600 0.4908 0.4652 0.4161 0.3867 0.3606 0.3394 0.1649 0.1719
0.1683 0.1902 0.1988 0.3209 0.2976 0.2944 0.2725 0.2635 0.2409 0.2477
0.2477 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.29862798
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407391.35879150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52302144
PAW double counting = 61664.81975095 -60043.76402644
entropy T*S EENTRO = -0.00014690
eigenvalues EBANDS = -2540.44576933
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72863219 eV
energy without entropy = -417.72848529 energy(sigma->0) = -417.72858323
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4906
total energy-change (2. order) :-0.2915409E-03 (-0.1467899E-06)
number of electron 674.0000011 magnetization -0.0105006
augmentation part 200.2024488 magnetization -0.0068872
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.113593 electrons x Angstroem
Tr[quadrupol] -14251.777258
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000377 eV
added-field ion interaction -7.673154 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62325E-03 rms(broyden)= 0.62283E-03
rms(prec ) = 0.69330E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2421
11.8827 5.9904 5.9904 3.6476 2.1936 2.1936 2.3107 2.3107 1.5331 1.0867
0.9272 0.9272 0.9236 0.7726 0.7726 0.7845 0.5026 0.5026 0.6661 0.6661
0.5903 0.0596 0.4920 0.4796 0.4391 0.4096 0.3843 0.1650 0.1719 0.1683
0.1900 0.1943 0.3414 0.3346 0.3158 0.2979 0.2928 0.2637 0.2409 0.2475
0.2475 0.2444 0.2556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.97885168
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407391.46906651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52316068
PAW double counting = 61664.78602723 -60043.73009346
entropy T*S EENTRO = -0.00015097
eigenvalues EBANDS = -2541.01635400
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72892373 eV
energy without entropy = -417.72877276 energy(sigma->0) = -417.72887341
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4030
total energy-change (2. order) :-0.2227324E-03 (-0.1018654E-06)
number of electron 674.0000011 magnetization -0.0098079
augmentation part 200.2024518 magnetization -0.0062548
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.113229 electrons x Angstroem
Tr[quadrupol] -14251.826269
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000375 eV
added-field ion interaction -6.635099 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67292E-03 rms(broyden)= 0.67253E-03
rms(prec ) = 0.80625E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2545
11.9818 6.3407 6.3407 3.6950 2.1493 2.1493 2.3881 2.3881 1.6454 1.2414
0.9824 0.9047 0.9047 0.7772 0.7772 0.7986 0.5042 0.5042 0.6852 0.6852
0.6361 0.5664 0.0574 0.4958 0.4647 0.4092 0.4092 0.3746 0.3402 0.1650
0.1719 0.1683 0.1898 0.1927 0.3203 0.3077 0.2969 0.2908 0.2636 0.2549
0.2409 0.2473 0.2473 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.01690931
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407391.50686375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52302394
PAW double counting = 61664.71763335 -60043.66149706
entropy T*S EENTRO = -0.00014623
eigenvalues EBANDS = -2542.01690764
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72914647 eV
energy without entropy = -417.72900024 energy(sigma->0) = -417.72909772
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3428
total energy-change (2. order) :-0.8709480E-04 (-0.4763964E-07)
number of electron 674.0000011 magnetization -0.0068534
augmentation part 200.2024413 magnetization -0.0036660
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.113087 electrons x Angstroem
Tr[quadrupol] -14251.858337
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000374 eV
added-field ion interaction -5.951930 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46156E-03 rms(broyden)= 0.46100E-03
rms(prec ) = 0.48207E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2099
12.0536 6.5762 3.8502 3.8502 2.1458 2.1380 1.7918 1.0029 1.0029 1.0108
1.0108 0.9200 0.9200 0.8141 0.6429 0.6429 0.6412 0.6412 0.0595 0.5925
0.5201 0.5201 0.4368 0.4125 0.3751 0.1649 0.1682 0.1909 0.1909 0.3431
0.3308 0.3098 0.3098 0.2907 0.2798 0.2387 0.2635 0.2532 0.2458 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.70007923
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407391.51324475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52296077
PAW double counting = 61664.68979885 -60043.63351013
entropy T*S EENTRO = -0.00014779
eigenvalues EBANDS = -2542.69387135
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72923356 eV
energy without entropy = -417.72908577 energy(sigma->0) = -417.72918430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3677
total energy-change (2. order) :-0.8339960E-04 (-0.5980911E-07)
number of electron 674.0000011 magnetization -0.0074758
augmentation part 200.2023969 magnetization -0.0052545
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.112967 electrons x Angstroem
Tr[quadrupol] -14251.873926
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000373 eV
added-field ion interaction -5.608571 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30532E-03 rms(broyden)= 0.30447E-03
rms(prec ) = 0.31661E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2338
12.1089 6.7395 5.1982 3.6573 2.3177 2.1091 1.7898 0.9336 0.9336 1.1325
1.0437 1.0437 0.9052 0.6719 0.6719 0.8098 0.6542 0.6542 0.6339 0.6022
0.0569 0.5194 0.4642 0.4132 0.3923 0.3688 0.1650 0.1682 0.1903 0.1910
0.3285 0.3285 0.3090 0.2945 0.2805 0.2373 0.2638 0.2612 0.2552 0.2431
0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.04343851
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407391.52886606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52297373
PAW double counting = 61664.69790408 -60043.64141046
entropy T*S EENTRO = -0.00014845
eigenvalues EBANDS = -2543.02190993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72931696 eV
energy without entropy = -417.72916851 energy(sigma->0) = -417.72926748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3130
total energy-change (2. order) :-0.4366724E-04 (-0.3053475E-07)
number of electron 674.0000011 magnetization -0.0052750
augmentation part 200.2024078 magnetization -0.0029872
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.112806 electrons x Angstroem
Tr[quadrupol] -14251.889638
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000372 eV
added-field ion interaction -5.263999 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30164E-03 rms(broyden)= 0.30079E-03
rms(prec ) = 0.31568E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2460
12.1083 8.2247 4.7360 3.3183 2.2771 2.2771 1.7889 1.0296 1.0296 1.3886
1.0737 1.0737 0.6785 0.6785 0.8708 0.8225 0.6678 0.6678 0.6469 0.0577
0.5849 0.5414 0.5175 0.4160 0.4124 0.3806 0.1649 0.1682 0.3545 0.3393
0.1897 0.1911 0.2167 0.3121 0.3032 0.2922 0.2782 0.2536 0.2414 0.2465
0.2465 0.2634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.38801186
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407391.51411633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52285336
PAW double counting = 61664.69625201 -60043.63967768
entropy T*S EENTRO = -0.00014829
eigenvalues EBANDS = -2543.38123718
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72936063 eV
energy without entropy = -417.72921234 energy(sigma->0) = -417.72931120
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3526
total energy-change (2. order) :-0.2791997E-04 (-0.5351428E-07)
number of electron 674.0000011 magnetization -0.0041566
augmentation part 200.2024052 magnetization -0.0025705
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.112694 electrons x Angstroem
Tr[quadrupol] -14251.922798
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000372 eV
added-field ion interaction -4.586298 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22802E-03 rms(broyden)= 0.22689E-03
rms(prec ) = 0.26598E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2363
12.1029 8.6133 4.5411 3.1355 2.3149 2.3149 1.8030 1.5362 1.1055 1.1055
1.0842 1.0842 0.8435 0.8435 0.6601 0.6601 0.6798 0.6798 0.6565 0.6362
0.5894 0.0580 0.5079 0.4530 0.4112 0.3693 0.3898 0.1649 0.1681 0.1919
0.1919 0.1901 0.3387 0.3205 0.3076 0.2989 0.2829 0.2785 0.2633 0.2394
0.2540 0.2459 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.06571326
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407391.51599780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52283672
PAW double counting = 61664.71708498 -60043.66048327
entropy T*S EENTRO = -0.00014872
eigenvalues EBANDS = -2544.05709534
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72938855 eV
energy without entropy = -417.72923983 energy(sigma->0) = -417.72933897
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2803
total energy-change (2. order) :-0.9274961E-05 (-0.1986606E-07)
number of electron 674.0000011 magnetization -0.0041566
augmentation part 200.2024052 magnetization -0.0025705
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.112663 electrons x Angstroem
Tr[quadrupol] -14251.956168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000371 eV
added-field ion interaction -3.912752 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.73925989
Ewald energy TEWEN = 357490.24806830
-Hartree energ DENC = -407391.50913644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52280729
PAW double counting = 61664.72972090 -60043.67306997
entropy T*S EENTRO = -0.00014949
eigenvalues EBANDS = -2544.73753162
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72939782 eV
energy without entropy = -417.72924833 energy(sigma->0) = -417.72934799
--------------------------------------------------------------------------------------------------------
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 -73.8533 2 -73.8535 3 -73.8504 4 -73.8505 5 -73.8397
6 -73.8278 7 -73.8363 8 -73.8456 9 -73.8540 10 -73.8466
11 -73.8583 12 -73.8302 13 -73.8523 14 -73.8524 15 -73.8575
16 -73.8487 17 -74.3789 18 -74.3811 19 -74.3668 20 -74.3519
21 -74.3790 22 -74.3718 23 -74.3609 24 -74.3777 25 -74.3459
26 -74.3693 27 -74.3650 28 -74.3708 29 -74.3849 30 -74.3774
31 -74.3719 32 -74.3451 33 -74.3656 34 -74.3503 35 -74.3710
36 -74.3748 37 -74.3697 38 -74.3656 39 -74.3697 40 -74.3718
41 -74.3478 42 -74.3556 43 -74.3513 44 -74.3481 45 -74.3425
46 -74.3645 47 -74.3969 48 -74.3617 49 -73.8341 50 -73.8608
51 -73.8348 52 -73.8694 53 -74.2034 54 -73.8373 55 -73.8460
56 -73.8663 57 -73.8720 58 -73.8557 59 -73.8584 60 -73.8525
61 -73.8711 62 -73.8453 63 -73.8334 64 -73.8722 65 -40.5535
66 -39.8243 67 -39.4499 68 -40.6710 69 -77.1366 70 -77.0527
71 -77.0063 72 -76.1292 73 -95.1786
E-fermi : -0.1935 XC(G=0): -5.1016 alpha+bet : -5.3896
Fermi energy: -0.1934712024
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.7224 1.00000
2 -21.5792 1.00000
3 -21.2631 1.00000
4 -20.7266 1.00000
5 -12.7190 1.00000
6 -9.8085 1.00000
7 -9.7147 1.00000
8 -9.4040 1.00000
9 -8.4485 1.00000
10 -7.9798 1.00000
11 -7.9708 1.00000
12 -7.9676 1.00000
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14 -7.9631 1.00000
15 -7.9601 1.00000
16 -7.8236 1.00000
17 -7.3244 1.00000
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19 -7.2402 1.00000
20 -7.0419 1.00000
21 -7.0351 1.00000
22 -7.0319 1.00000
23 -6.9390 1.00000
24 -6.8935 1.00000
25 -6.8917 1.00000
26 -6.8894 1.00000
27 -6.8736 1.00000
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31 -6.8608 1.00000
32 -6.5616 1.00000
33 -6.4310 1.00000
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35 -6.4112 1.00000
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234 -2.3100 1.00000
235 -2.3024 1.00000
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240 -2.2144 1.00000
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242 -2.2020 1.00000
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244 -2.1290 1.00000
245 -2.1270 1.00000
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255 -1.7908 1.00000
256 -1.7757 1.00000
257 -1.7657 1.00000
258 -1.7622 1.00000
259 -1.7520 1.00000
260 -1.7436 1.00000
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262 -1.7383 1.00000
263 -1.7180 1.00000
264 -1.7155 1.00000
265 -1.7129 1.00000
266 -1.7097 1.00000
267 -1.7071 1.00000
268 -1.7049 1.00000
269 -1.5543 1.00000
270 -1.5514 1.00000
271 -1.5459 1.00000
272 -1.5320 1.00000
273 -1.5205 1.00000
274 -1.5169 1.00000
275 -1.4951 1.00000
276 -1.4777 1.00000
277 -1.4732 1.00000
278 -1.4692 1.00000
279 -1.4526 1.00000
280 -1.4406 1.00000
281 -1.4227 1.00000
282 -1.4215 1.00000
283 -1.4165 1.00000
284 -1.4109 1.00000
285 -1.4049 1.00000
286 -1.3901 1.00000
287 -1.3806 1.00000
288 -1.2707 1.00000
289 -1.2669 1.00000
290 -1.2556 1.00000
291 -1.2502 1.00000
292 -1.2486 1.00000
293 -1.2458 1.00000
294 -1.2251 1.00000
295 -1.1545 1.00000
296 -1.1522 1.00000
297 -1.1417 1.00000
298 -0.9776 1.00000
299 -0.9474 1.00000
300 -0.9253 1.00000
301 -0.7615 1.00000
302 -0.7570 1.00000
303 -0.7352 1.00000
304 -0.7317 1.00000
305 -0.7297 1.00000
306 -0.7234 1.00000
307 -0.6757 1.00000
308 -0.6714 1.00000
309 -0.6117 1.00000
310 -0.5535 1.00000
311 -0.5353 1.00000
312 -0.5321 1.00000
313 -0.5285 1.00000
314 -0.5169 1.00000
315 -0.4602 1.00000
316 -0.4162 1.00000
317 -0.4122 1.00000
318 -0.3540 1.00003
319 -0.3332 1.00028
320 -0.3285 1.00045
321 -0.3245 1.00066
322 -0.2291 0.96451
323 -0.2120 0.79059
324 -0.1737 0.19199
325 -0.1724 0.17551
326 -0.1638 0.08329
327 -0.1556 0.02144
328 -0.1542 0.01371
329 -0.1533 0.00928
330 -0.1511 -0.00136
331 -0.1485 -0.01137
332 -0.1438 -0.02440
333 -0.1423 -0.02738
334 -0.1396 -0.03143
335 -0.1202 -0.02916
336 -0.1010 -0.01262
337 -0.0985 -0.01092
338 -0.0942 -0.00839
339 0.0407 -0.00000
340 0.0542 -0.00000
341 0.0751 -0.00000
342 0.0804 -0.00000
343 0.0818 -0.00000
344 0.0826 -0.00000
345 0.0840 -0.00000
346 0.0896 -0.00000
347 0.0990 -0.00000
348 0.1000 -0.00000
349 0.1058 -0.00000
350 0.1092 -0.00000
351 0.1117 -0.00000
352 0.1131 -0.00000
353 0.2532 -0.00000
354 0.3757 -0.00000
355 0.3758 -0.00000
356 0.3907 -0.00000
357 0.4132 -0.00000
358 0.4141 -0.00000
359 0.4171 -0.00000
360 0.5516 -0.00000
361 0.7315 -0.00000
362 0.7589 -0.00000
363 0.8104 -0.00000
364 1.8636 0.00000
365 1.8665 0.00000
366 1.8686 0.00000
367 1.8704 0.00000
368 1.8709 0.00000
369 1.8716 0.00000
370 2.0723 0.00000
371 2.1317 0.00000
372 2.1776 0.00000
373 2.1893 0.00000
374 2.1943 0.00000
375 2.2006 0.00000
376 2.2087 0.00000
377 2.2180 0.00000
378 2.3283 0.00000
379 2.3877 0.00000
380 2.3940 0.00000
381 2.4017 0.00000
382 2.4069 0.00000
383 2.4114 0.00000
384 2.4730 0.00000
385 2.5362 0.00000
386 2.5421 0.00000
387 2.5764 0.00000
388 2.8743 0.00000
389 2.8805 0.00000
390 2.8849 0.00000
391 3.3990 0.00000
392 3.4841 0.00000
393 3.5068 0.00000
394 3.5149 0.00000
395 3.5342 0.00000
396 3.5975 0.00000
397 3.8845 0.00000
398 4.3365 0.00000
399 4.3937 0.00000
400 4.5109 0.00000
401 4.5271 0.00000
402 4.5382 0.00000
403 4.5725 0.00000
404 4.8232 0.00000
405 4.9207 0.00000
406 5.2601 0.00000
407 5.3177 0.00000
408 5.3299 0.00000
409 5.3574 0.00000
410 5.3853 0.00000
411 5.4274 0.00000
412 5.4456 0.00000
413 5.5221 0.00000
414 5.6506 0.00000
415 5.7991 0.00000
416 5.8002 0.00000
417 5.8552 0.00000
418 5.8866 0.00000
419 5.9226 0.00000
420 5.9471 0.00000
421 6.0332 0.00000
422 6.2025 0.00000
423 6.3469 0.00000
424 6.3904 0.00000
425 6.4369 0.00000
426 6.4411 0.00000
427 6.4506 0.00000
428 6.4735 0.00000
429 6.4994 0.00000
430 6.6409 0.00000
431 6.7197 0.00000
432 6.7844 0.00000
433 6.8306 0.00000
434 6.8521 0.00000
435 6.8813 0.00000
436 6.9055 0.00000
437 7.0521 0.00000
438 7.1509 0.00000
439 7.1762 0.00000
440 7.2055 0.00000
441 7.2965 0.00000
442 7.3161 0.00000
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444 7.3740 0.00000
445 7.4055 0.00000
446 7.4501 0.00000
447 7.4956 0.00000
448 7.5234 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.7224 1.00000
2 -21.5791 1.00000
3 -21.2631 1.00000
4 -20.7264 1.00000
5 -12.7190 1.00000
6 -9.7181 1.00000
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10 -8.2777 1.00000
11 -8.2696 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.87265
E6 (eV) : -20.0346
E8 (eV) : -17.8380
% 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 392976.34958392729.74703************ -248.10574 -170.13444 153.05212
Hartree403263.85975403041.34324************ -208.42263 -133.21564 109.18439
E(xc) -2991.87894 -2991.83035 -3010.22793 -0.15676 -0.23336 0.15322
Local ************************814971.79371 455.18708 304.77496 -255.11990
n-local 306.22971 303.14831 247.75979 0.33268 1.28106 1.73944
augment 3337.80180 3338.73321 3447.70091 -0.06685 -0.71552 -0.66516
Kinetic 9874.94650 9867.01596 10147.19311 1.22761 -1.18831 -7.48271
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.84244 -39.78662 -26.92973 0.02649 0.01702 -0.01175
-------------------------------------------------------------------------------------
Total -66.99840 -64.72727 1.08661 0.02188 0.58577 0.84966
in kB -34.70899 -33.53242 0.56293 0.01134 0.30346 0.44017
external pressure = -22.56 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.439E+01 0.147E+02 -.762E+03 -.436E+01 -.147E+02 0.762E+03 -.268E-01 -.159E-01 0.460E+00 0.530E-03 -.196E-03 0.268E-02
-.516E+01 -.751E+01 -.768E+03 0.512E+01 0.749E+01 0.768E+03 0.328E-01 0.152E-01 0.470E+00 0.691E-03 0.266E-03 0.295E-02
0.305E+01 0.433E+01 -.769E+03 -.308E+01 -.434E+01 0.769E+03 0.178E-01 0.123E-01 0.480E+00 -.223E-03 0.542E-03 0.291E-02
0.709E+01 -.535E+01 -.763E+03 -.706E+01 0.537E+01 0.763E+03 -.346E-01 -.955E-02 0.427E+00 0.260E-03 0.402E-03 0.261E-02
-.164E+02 -.856E+01 -.741E+03 0.163E+02 0.850E+01 0.741E+03 0.352E-01 0.641E-01 0.510E+00 0.841E-03 -.562E-03 0.294E-02
-.759E+01 0.157E+02 -.735E+03 0.763E+01 -.156E+02 0.735E+03 -.226E-01 -.783E-01 0.531E+00 0.582E-03 -.104E-02 0.280E-02
-.113E+01 -.771E+01 -.739E+03 0.979E+00 0.784E+01 0.739E+03 0.151E+00 -.130E+00 0.172E+00 -.380E-03 -.505E-04 0.286E-02
-.130E+02 0.686E+01 -.760E+03 0.130E+02 -.686E+01 0.760E+03 0.336E-01 -.120E-02 0.441E+00 0.459E-03 -.578E-03 0.282E-02
-.669E+01 -.185E+02 -.753E+03 0.667E+01 0.184E+02 0.753E+03 0.293E-01 0.401E-01 0.456E+00 -.176E-03 0.844E-03 0.299E-02
-.343E+01 -.223E+01 -.767E+03 0.337E+01 0.223E+01 0.766E+03 0.498E-01 -.153E-01 0.512E+00 -.480E-03 0.666E-03 0.284E-02
0.488E+01 -.214E+02 -.769E+03 -.484E+01 0.210E+02 0.769E+03 -.335E-01 0.341E+00 0.850E-01 -.773E-03 0.938E-03 0.271E-02
-.411E+01 0.795E+01 -.758E+03 0.415E+01 -.791E+01 0.757E+03 -.363E-01 -.495E-01 0.548E+00 0.172E-03 -.811E-04 0.262E-02
0.264E+02 0.632E+02 -.243E+04 -.260E+02 -.636E+02 0.243E+04 -.354E+00 0.355E+00 0.117E+01 0.104E-03 -.484E-03 0.175E-02
0.352E+02 0.620E+02 -.260E+04 -.352E+02 -.621E+02 0.260E+04 -.549E-02 0.719E-01 0.106E+01 -.940E-04 -.273E-03 0.124E-02
0.784E+02 0.537E+02 -.254E+04 -.787E+02 -.543E+02 0.254E+04 0.287E+00 0.589E+00 0.136E+01 -.680E-03 -.254E-03 0.130E-02
-.412E+01 0.827E+02 -.256E+04 0.412E+01 -.827E+02 0.256E+04 -.374E-02 -.182E-01 0.764E+00 0.439E-03 -.354E-03 0.111E-02
0.346E+02 -.804E+02 -.242E+04 -.342E+02 0.808E+02 0.242E+04 -.343E+00 -.516E+00 0.194E+01 -.544E-03 0.261E-03 0.143E-02
0.187E+02 -.256E+02 -.260E+04 -.188E+02 0.259E+02 0.260E+04 0.129E+00 -.307E+00 0.100E+01 -.144E-03 0.460E-03 0.929E-03
0.535E+02 -.187E+02 -.258E+04 -.541E+02 0.188E+02 0.258E+04 0.570E+00 -.753E-01 0.135E+01 -.232E-03 -.149E-04 0.117E-02
0.831E+01 0.662E+01 -.263E+04 -.835E+01 -.658E+01 0.263E+04 0.379E-01 -.231E-01 0.994E+00 0.307E-03 0.127E-03 0.118E-02
0.777E+01 0.115E+02 -.263E+04 -.776E+01 -.115E+02 0.263E+04 -.143E-01 0.211E-01 0.993E+00 -.415E-03 0.261E-03 0.103E-02
-.206E+02 0.131E+02 -.261E+04 0.205E+02 -.131E+02 0.261E+04 0.639E-01 0.263E-01 0.100E+01 -.450E-04 -.375E-03 0.109E-02
-.384E+02 0.246E+02 -.261E+04 0.384E+02 -.246E+02 0.261E+04 -.144E-01 -.644E-02 0.940E+00 0.707E-04 0.138E-03 0.905E-03
-.890E+02 0.242E+02 -.249E+04 0.889E+02 -.244E+02 0.249E+04 0.103E+00 0.156E+00 0.202E+00 0.623E-03 -.590E-03 0.146E-02
-.196E+02 -.392E+02 -.262E+04 0.195E+02 0.392E+02 0.262E+04 0.256E-01 0.472E-01 0.100E+01 0.165E-03 0.504E-03 0.149E-02
-.425E+02 -.877E+02 -.247E+04 0.429E+02 0.875E+02 0.247E+04 -.441E+00 0.239E+00 -.986E-01 0.293E-03 -.727E-05 0.181E-02
-.772E+01 -.670E+02 -.259E+04 0.790E+01 0.672E+02 0.259E+04 -.188E+00 -.231E+00 0.934E+00 -.318E-03 0.841E-03 0.124E-02
-.542E+02 -.355E+02 -.259E+04 0.542E+02 0.355E+02 0.259E+04 -.133E-01 0.648E-02 0.986E+00 0.507E-03 -.268E-03 0.149E-02
-.150E+02 0.306E+02 -.224E+03 0.146E+02 -.313E+02 0.214E+03 0.495E+00 0.457E+00 0.811E+01 0.445E-05 0.862E-05 -.480E-04
-.157E+02 -.170E+02 -.234E+03 0.157E+02 0.169E+02 0.229E+03 0.121E+00 0.522E+00 0.598E+01 0.999E-05 -.407E-04 0.618E-05
-.469E+01 0.332E+02 -.314E+03 0.865E+01 -.385E+02 0.316E+03 -.402E+01 0.500E+01 -.205E+01 0.158E-04 -.194E-04 -.408E-04
-.181E+02 -.905E+02 -.342E+03 0.215E+02 0.979E+02 0.345E+03 -.349E+01 -.703E+01 -.296E+01 0.501E-05 -.427E-04 -.799E-04
-.150E+03 -.274E+03 -.177E+04 0.166E+03 0.310E+03 0.178E+04 -.157E+02 -.355E+02 -.164E+02 -.191E-04 -.283E-03 -.425E-03
0.182E+03 -.643E+02 -.188E+04 -.221E+03 0.539E+02 0.186E+04 0.395E+02 0.111E+02 0.117E+02 0.575E-04 -.164E-03 -.300E-03
-.204E+03 0.226E+03 -.177E+04 0.230E+03 -.250E+03 0.180E+04 -.264E+02 0.234E+02 -.255E+02 -.925E-04 0.139E-03 -.575E-03
0.251E+03 0.137E+03 -.175E+04 -.291E+03 -.150E+03 0.174E+04 0.410E+02 0.125E+02 0.105E+02 0.142E-03 -.317E-04 -.389E-03
-.471E+02 0.199E+02 -.191E+04 0.437E+02 -.190E+02 0.193E+04 0.337E+01 -.134E+01 -.183E+02 0.163E-04 -.668E-04 -.502E-03
-----------------------------------------------------------------------------------------------
-.345E+02 -.925E+01 0.300E+02 0.767E-12 -.355E-13 -.500E-11 0.345E+02 0.925E+01 -.301E+02 0.168E-03 -.527E-03 0.940E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.95831 6.34496 0.06012 -0.002066 0.000347 -0.050618
9.57295 8.74628 0.06008 0.004287 0.007185 -0.054391
8.18769 6.34529 0.06340 0.002840 0.003360 -0.019047
6.80153 8.74641 0.06332 -0.001329 0.000889 -0.016743
12.34339 3.94422 0.06013 -0.001747 0.002406 -0.051213
10.95869 1.54556 0.05932 0.000679 0.006684 -0.049110
9.57403 3.94445 0.06052 0.002083 0.004464 -0.040483
2.64272 1.54472 0.05850 0.000077 0.008997 -0.069893
15.11607 8.74639 0.06334 0.005608 0.002866 -0.012678
13.72924 6.34523 0.06246 -0.001057 0.006571 -0.035436
12.34365 8.74561 0.06233 -0.002739 0.005830 -0.036887
5.41543 6.34540 0.06142 0.003900 0.001475 -0.024489
8.18760 1.54462 0.06037 0.002999 0.006497 -0.043369
6.80181 3.94442 0.06375 0.003623 0.006803 -0.012997
5.41468 1.54416 0.06269 0.001218 0.002375 -0.035063
4.02854 3.94376 0.06261 0.004238 0.001087 -0.033011
12.34418 7.14469 2.35193 -0.000392 -0.007315 -0.028220
10.95826 4.74327 2.35190 -0.005511 -0.008015 -0.022929
9.57166 7.14699 2.35104 -0.009317 -0.001722 -0.022244
13.73352 4.74495 2.35152 -0.011798 -0.008298 -0.056308
10.95785 9.54458 2.35325 -0.000791 -0.004212 -0.017781
4.03145 2.34447 2.35298 -0.003764 -0.008938 -0.036526
8.18760 9.54514 2.34888 -0.000746 -0.000904 -0.039200
12.34533 2.34287 2.34986 -0.005922 -0.014669 -0.032900
8.18188 4.74621 2.35727 -0.004657 0.006200 -0.000132
6.79706 7.14062 2.35987 -0.009407 -0.002768 0.025726
5.41426 4.74548 2.35977 0.004687 -0.004938 -0.016509
15.11870 7.14098 2.35769 0.009065 0.002476 0.001642
9.57170 2.34409 2.35241 0.002743 -0.009354 -0.026682
13.72890 9.54327 2.35205 -0.000928 -0.008496 -0.020568
6.79815 2.34454 2.35397 0.000948 -0.006576 -0.019355
16.50211 9.53887 2.35627 0.000741 -0.035365 0.014432
5.41821 3.13893 4.61245 0.008086 -0.020314 0.004062
4.02860 5.53735 4.60987 -0.023060 -0.009357 0.023815
2.64055 3.13764 4.59750 -0.047378 -0.019499 -0.005669
12.34030 5.53271 4.59742 -0.017645 -0.005158 0.021775
6.80258 0.73916 4.60209 0.007805 0.004629 0.050610
10.95515 7.93508 4.60200 0.000645 -0.008135 0.042034
4.02601 0.73725 4.60007 -0.003075 -0.000564 0.042404
13.72756 7.94013 4.60172 0.001216 0.010464 0.050328
9.57018 5.53255 4.60360 -0.010872 0.001699 0.064804
8.18701 3.14154 4.60624 0.022979 -0.004454 0.042589
6.79367 5.54109 4.62675 -0.002216 0.000619 0.091083
10.95471 3.13606 4.60616 -0.011077 0.003043 0.065385
8.18508 7.93859 4.60220 0.009300 -0.007546 0.072722
1.25231 0.73729 4.59840 -0.006715 -0.010781 0.039037
5.41463 7.92272 4.62948 -0.002774 -0.047415 0.170842
9.57280 0.74040 4.59783 0.009296 -0.014996 0.049467
6.81193 3.90940 6.91250 -0.013584 -0.041132 -0.036338
5.41157 1.52004 6.89995 0.012627 0.002486 0.019104
4.01164 3.90280 6.88335 -0.033410 -0.071171 -0.108613
8.18351 1.52594 6.90965 -0.006328 0.001953 0.008396
5.39723 6.31894 6.94310 -0.015313 -0.119580 -0.031351
15.10226 8.74635 6.89366 0.002379 -0.004517 0.034280
13.69999 6.33359 6.88210 -0.022591 -0.013512 -0.041649
12.33545 8.73175 6.90062 -0.001175 0.016244 0.001283
2.63858 1.52431 6.89925 -0.002768 -0.004879 0.013215
12.33552 3.92493 6.90056 -0.014538 -0.002380 0.023451
10.95628 1.52852 6.90402 -0.016683 0.009736 0.008290
9.57271 3.92339 6.92781 0.001279 0.023193 -0.008215
9.56946 8.72729 6.90090 -0.010826 -0.006030 -0.002482
8.20222 6.32895 6.91232 -0.040007 -0.042156 0.064003
6.80788 8.73936 6.90045 -0.007487 -0.017090 0.031150
10.95413 6.32714 6.90386 -0.022387 -0.008484 0.004656
8.79328 3.24331 9.25236 0.084893 -0.302955 -1.329827
8.33840 5.59298 9.05414 0.141223 0.429820 0.498661
5.66217 5.14860 9.42443 -0.056649 -0.295102 0.099982
5.45541 6.68172 9.45614 -0.098944 0.361605 0.282116
8.38097 5.71055 10.08831 -0.021270 0.145301 -0.957421
5.03392 5.87688 9.10676 0.074952 0.663022 -0.256667
8.87309 3.26942 10.22184 -0.583748 0.298709 1.054320
6.45636 4.14834 10.24177 0.784534 -0.416172 -0.038936
7.82669 4.39284 10.78906 -0.056261 -0.434080 0.726280
-----------------------------------------------------------------------------------
total drift: 0.000217 -0.000382 -0.002595
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.6020526476 eV
energy without entropy= -455.6019031553 energy(sigma->0) = -455.60200282
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.203 7.792
2 0.375 0.215 7.202 7.792
3 0.375 0.214 7.203 7.792
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.204 7.793
6 0.375 0.213 7.205 7.794
7 0.375 0.214 7.204 7.793
8 0.375 0.214 7.204 7.793
9 0.375 0.214 7.202 7.792
10 0.375 0.214 7.203 7.792
11 0.376 0.215 7.202 7.792
12 0.376 0.213 7.203 7.792
13 0.375 0.214 7.203 7.792
14 0.375 0.214 7.202 7.792
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.203 7.792
17 0.366 0.275 7.197 7.838
18 0.366 0.274 7.196 7.836
19 0.366 0.274 7.198 7.838
20 0.365 0.274 7.201 7.841
21 0.366 0.275 7.197 7.839
22 0.366 0.274 7.198 7.838
23 0.366 0.274 7.199 7.839
24 0.366 0.274 7.196 7.837
25 0.365 0.273 7.201 7.839
26 0.366 0.274 7.197 7.836
27 0.366 0.274 7.198 7.838
28 0.366 0.274 7.197 7.837
29 0.366 0.274 7.195 7.835
30 0.366 0.275 7.197 7.838
31 0.366 0.274 7.198 7.838
32 0.365 0.273 7.201 7.839
33 0.366 0.274 7.198 7.838
34 0.366 0.274 7.200 7.841
35 0.366 0.274 7.198 7.839
36 0.366 0.275 7.198 7.838
37 0.366 0.273 7.198 7.837
38 0.365 0.273 7.198 7.837
39 0.366 0.273 7.198 7.837
40 0.366 0.274 7.198 7.838
41 0.365 0.272 7.201 7.838
42 0.365 0.273 7.199 7.837
43 0.366 0.273 7.198 7.837
44 0.366 0.273 7.201 7.839
45 0.366 0.273 7.202 7.840
46 0.366 0.273 7.198 7.838
47 0.367 0.275 7.191 7.833
48 0.366 0.273 7.199 7.838
49 0.372 0.214 7.217 7.803
50 0.376 0.215 7.202 7.794
51 0.374 0.212 7.217 7.802
52 0.377 0.218 7.202 7.797
53 0.357 0.241 7.167 7.766
54 0.375 0.214 7.209 7.798
55 0.374 0.212 7.212 7.798
56 0.376 0.216 7.201 7.793
57 0.376 0.216 7.201 7.793
58 0.376 0.215 7.203 7.793
59 0.376 0.215 7.202 7.793
60 0.378 0.220 7.209 7.807
61 0.376 0.216 7.200 7.793
62 0.380 0.221 7.215 7.817
63 0.375 0.213 7.208 7.796
64 0.376 0.216 7.201 7.793
65 1.170 0.674 0.359 2.203
66 1.087 0.601 0.300 1.988
67 1.135 0.778 0.349 2.261
68 1.180 0.636 0.357 2.173
69 0.151 0.632 0.000 0.783
70 0.148 0.638 0.000 0.786
71 0.151 0.633 0.000 0.784
72 0.152 0.629 0.000 0.782
73 0.517 0.674 0.099 1.290
--------------------------------------------------
tot 29.39 21.56 462.32 513.28
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 -0.000 -0.000
2 -0.000 0.000 -0.000 -0.000
3 -0.000 0.000 -0.000 -0.000
4 -0.000 0.000 -0.000 -0.000
5 -0.000 0.000 -0.000 -0.000
6 -0.000 0.000 -0.000 -0.000
7 -0.000 0.000 -0.000 -0.000
8 -0.000 0.000 -0.000 -0.000
9 -0.000 0.000 -0.000 -0.000
10 -0.000 0.000 -0.000 -0.000
11 -0.000 0.000 -0.000 -0.000
12 0.000 0.000 -0.000 -0.000
13 -0.000 0.000 -0.000 -0.000
14 -0.000 0.000 -0.000 -0.000
15 -0.000 0.000 -0.000 -0.000
16 -0.000 0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 -0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -0.000
24 -0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.000 -0.000
26 -0.000 0.000 -0.000 -0.000
27 -0.000 0.000 -0.000 -0.000
28 -0.000 0.000 -0.000 -0.000
29 -0.000 0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 -0.000 0.000 -0.000 -0.000
32 -0.000 0.000 -0.000 -0.000
33 -0.000 0.000 -0.000 -0.000
34 -0.000 0.000 -0.000 -0.000
35 -0.000 0.000 -0.000 -0.000
36 -0.000 0.000 -0.000 -0.000
37 -0.000 0.000 -0.000 -0.000
38 -0.000 0.000 -0.000 -0.000
39 -0.000 0.000 -0.000 -0.000
40 -0.000 0.000 -0.000 -0.000
41 -0.000 0.000 -0.000 -0.000
42 -0.000 0.000 -0.000 -0.000
43 -0.000 0.000 -0.000 -0.000
44 0.000 0.000 -0.000 -0.000
45 -0.000 0.000 -0.000 -0.000
46 -0.000 0.000 -0.000 -0.000
47 -0.000 0.000 -0.000 -0.000
48 -0.000 0.000 -0.000 -0.000
49 -0.000 0.000 -0.000 -0.000
50 -0.000 0.000 -0.000 -0.000
51 -0.000 0.000 -0.000 -0.000
52 -0.000 0.000 -0.000 -0.000
53 -0.000 0.000 -0.000 -0.000
54 -0.000 0.000 -0.000 -0.000
55 -0.000 0.000 -0.000 -0.000
56 -0.000 0.000 -0.000 -0.000
57 -0.000 0.000 -0.000 -0.000
58 -0.000 0.000 -0.000 -0.000
59 -0.000 0.000 -0.000 -0.000
60 -0.000 0.000 -0.000 -0.000
61 -0.000 0.000 -0.000 -0.000
62 -0.000 0.000 -0.000 -0.000
63 -0.000 0.000 -0.000 -0.000
64 -0.000 0.000 -0.000 -0.000
65 0.000 0.000 -0.000 0.000
66 0.000 0.000 -0.000 0.000
67 0.000 -0.000 -0.000 -0.000
68 0.000 -0.000 -0.000 -0.000
69 -0.000 -0.000 0.000 -0.000
70 -0.000 -0.000 0.000 -0.000
71 -0.000 -0.000 0.000 -0.000
72 -0.000 -0.000 0.000 -0.000
73 0.000 -0.000 -0.000 0.000
--------------------------------------------------
tot -0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5860.719
User time (sec): 4780.776
System time (sec): 1079.942
Elapsed time (sec): 5871.888
Maximum memory used (kb): 218752.
Average memory used (kb): N/A
Minor page faults: 171935
Major page faults: 5
Voluntary context switches: 3557