./iterations/neb0_image01_iter22_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 2024.09.19 02:18:00
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 0.664 0.665 1.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80
19 2.80
2 0.414 0.915 1.000- 1 2.77 3 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.80 21 2.80
19 2.81
3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.80 25 2.80
19 2.80
4 0.164 0.915 1.000- 12 2.77 6 2.77 8 2.77 2 2.77 3 2.77 9 2.77 32 2.80 23 2.80
26 2.80
5 0.914 0.415 0.000- 8 2.77 6 2.77 16 2.77 7 2.77 10 2.77 1 2.77 18 2.80 24 2.80
20 2.81
6 0.914 0.165 1.000- 13 2.77 9 2.77 7 2.77 5 2.77 4 2.77 8 2.77 32 2.80 29 2.80
24 2.82
7 0.664 0.415 1.000- 6 2.77 14 2.77 5 2.77 13 2.77 1 2.77 3 2.77 18 2.80 25 2.80
29 2.80
8 0.164 0.165 0.000- 5 2.77 16 2.77 4 2.77 6 2.77 15 2.77 2 2.77 23 2.80 24 2.80
22 2.81
9 0.914 0.915 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.80 30 2.80
28 2.81
10 0.914 0.665 1.000- 11 2.77 1 2.77 9 2.77 16 2.77 12 2.77 5 2.77 28 2.80 17 2.80
20 2.81
11 0.664 0.915 1.000- 10 2.77 15 2.77 1 2.77 13 2.77 2 2.77 9 2.77 21 2.80 30 2.80
17 2.80
12 0.164 0.665 0.000- 4 2.77 3 2.77 9 2.77 14 2.77 10 2.77 16 2.77 28 2.80 26 2.80
27 2.80
13 0.665 0.165 1.000- 9 2.77 6 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.80 29 2.80
31 2.81
14 0.414 0.415 0.000- 7 2.77 15 2.77 13 2.77 12 2.77 3 2.77 16 2.77 25 2.80 31 2.80
27 2.80
15 0.414 0.165 0.000- 11 2.77 2 2.77 14 2.77 8 2.77 16 2.77 13 2.77 31 2.80 21 2.80
22 2.81
16 0.164 0.415 1.000- 8 2.77 5 2.77 15 2.77 14 2.77 10 2.77 12 2.77 27 2.80 20 2.80
22 2.81
17 0.748 0.748 0.079- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77
30 2.77 10 2.80 1 2.80 11 2.80
18 0.748 0.498 0.079- 36 2.76 41 2.77 44 2.77 17 2.77 24 2.77 29 2.77 19 2.77 25 2.77
20 2.77 5 2.80 1 2.80 7 2.80
19 0.498 0.748 0.079- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 21 2.77 17 2.77 18 2.77
23 2.77 3 2.80 1 2.80 2 2.81
20 0.998 0.498 0.079- 36 2.76 24 2.76 34 2.76 22 2.76 27 2.76 28 2.77 18 2.77 17 2.77
35 2.78 16 2.80 5 2.81 10 2.81
21 0.498 0.998 0.079- 39 2.76 37 2.77 38 2.77 23 2.77 19 2.77 31 2.77 30 2.77 17 2.77
22 2.78 15 2.80 2 2.80 11 2.80
22 0.248 0.249 0.079- 33 2.76 24 2.76 20 2.76 27 2.76 39 2.76 31 2.77 23 2.77 21 2.78
35 2.78 16 2.81 8 2.81 15 2.81
23 0.248 0.999 0.079- 46 2.76 39 2.76 21 2.77 24 2.77 45 2.77 32 2.77 19 2.77 22 2.77
26 2.77 8 2.80 2 2.80 4 2.80
24 0.998 0.249 0.079- 44 2.75 46 2.76 22 2.76 20 2.76 23 2.77 18 2.77 32 2.78 29 2.78
35 2.79 8 2.80 5 2.80 6 2.82
25 0.498 0.498 0.079- 43 2.76 42 2.76 41 2.77 26 2.77 19 2.77 31 2.77 29 2.77 18 2.77
27 2.77 14 2.80 3 2.80 7 2.80
26 0.248 0.748 0.079- 47 2.76 45 2.76 43 2.76 25 2.77 19 2.77 28 2.77 32 2.77 23 2.77
27 2.77 12 2.80 3 2.80 4 2.80
27 0.248 0.498 0.079- 43 2.76 34 2.76 22 2.76 20 2.76 31 2.77 28 2.77 33 2.77 25 2.77
26 2.77 16 2.80 14 2.80 12 2.80
28 0.998 0.748 0.079- 47 2.76 40 2.76 27 2.77 20 2.77 34 2.77 17 2.77 26 2.77 30 2.78
32 2.78 12 2.80 10 2.80 9 2.81
29 0.748 0.248 0.079- 42 2.75 44 2.76 48 2.77 32 2.77 30 2.77 18 2.77 25 2.77 31 2.78
24 2.78 6 2.80 13 2.80 7 2.80
30 0.748 0.998 0.079- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.78
28 2.78 9 2.80 13 2.80 11 2.80
31 0.497 0.249 0.079- 42 2.76 22 2.77 37 2.77 27 2.77 33 2.77 21 2.77 25 2.77 30 2.78
29 2.78 15 2.80 14 2.80 13 2.81
32 0.998 0.999 0.079- 47 2.76 46 2.76 48 2.77 29 2.77 23 2.77 26 2.77 30 2.77 28 2.78
24 2.78 9 2.80 6 2.80 4 2.80
33 0.331 0.331 0.157- 35 2.75 49 2.75 22 2.76 34 2.77 27 2.77 31 2.77 39 2.77 37 2.78
43 2.78 42 2.78 50 2.80 51 2.83
34 0.082 0.581 0.157- 35 2.76 20 2.76 27 2.76 33 2.77 28 2.77 40 2.77 47 2.77 43 2.77
36 2.78 53 2.78 55 2.79 51 2.83
35 0.083 0.332 0.158- 33 2.75 34 2.76 39 2.77 36 2.77 22 2.78 58 2.78 20 2.78 57 2.78
46 2.79 44 2.79 24 2.79 51 2.80
36 0.831 0.581 0.157- 20 2.76 18 2.76 17 2.77 44 2.77 41 2.77 38 2.77 35 2.77 34 2.78
40 2.78 55 2.78 64 2.80 58 2.80
37 0.582 0.081 0.157- 30 2.76 42 2.77 31 2.77 21 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 56 2.80 52 2.80
38 0.582 0.831 0.157- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.79 61 2.79 64 2.80
39 0.332 0.081 0.157- 21 2.76 22 2.76 23 2.76 45 2.77 38 2.77 46 2.77 35 2.77 33 2.77
37 2.78 50 2.79 57 2.79 61 2.80
40 0.831 0.832 0.156- 28 2.76 30 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.77
36 2.78 55 2.79 56 2.80 54 2.80
41 0.582 0.581 0.157- 25 2.77 43 2.77 18 2.77 19 2.77 36 2.77 42 2.77 44 2.77 45 2.78
38 2.78 64 2.79 60 2.80 62 2.81
42 0.582 0.331 0.156- 49 2.75 29 2.75 31 2.76 25 2.76 37 2.77 48 2.77 41 2.77 44 2.77
43 2.78 33 2.78 60 2.81 52 2.82
43 0.332 0.581 0.157- 25 2.76 27 2.76 26 2.76 49 2.77 41 2.77 45 2.77 34 2.77 42 2.78
33 2.78 53 2.78 47 2.78 62 2.82
44 0.832 0.331 0.157- 24 2.75 29 2.76 46 2.77 18 2.77 36 2.77 48 2.77 42 2.77 41 2.77
35 2.79 58 2.79 60 2.80 59 2.80
45 0.331 0.831 0.157- 19 2.76 26 2.76 43 2.77 39 2.77 23 2.77 47 2.77 46 2.77 38 2.78
41 2.78 63 2.79 61 2.79 62 2.82
46 0.081 0.081 0.157- 24 2.76 32 2.76 23 2.76 44 2.77 47 2.77 48 2.77 39 2.77 45 2.77
35 2.79 57 2.79 59 2.80 63 2.80
47 0.081 0.832 0.156- 26 2.76 28 2.76 32 2.76 48 2.77 40 2.77 46 2.77 45 2.77 34 2.77
53 2.77 43 2.78 54 2.80 63 2.80
48 0.831 0.081 0.157- 42 2.77 47 2.77 30 2.77 32 2.77 40 2.77 29 2.77 37 2.77 44 2.77
46 2.77 59 2.79 52 2.80 54 2.80
49 0.417 0.413 0.234- 66 2.72 42 2.75 33 2.75 60 2.76 65 2.76 52 2.76 43 2.77 62 2.77
50 2.79 51 2.79 53 2.80
50 0.416 0.162 0.235- 56 2.76 61 2.77 52 2.77 57 2.78 37 2.79 49 2.79 39 2.79 33 2.80
51 2.80
51 0.164 0.415 0.237- 55 2.78 58 2.79 49 2.79 53 2.79 35 2.80 57 2.80 50 2.80 33 2.83
34 2.83
52 0.666 0.163 0.236- 54 2.76 49 2.76 59 2.77 56 2.77 50 2.77 60 2.78 48 2.80 37 2.80
42 2.82
53 0.165 0.667 0.235- 63 2.74 54 2.76 62 2.76 47 2.77 43 2.78 34 2.78 51 2.79 55 2.80
49 2.80
54 0.915 0.914 0.236- 53 2.76 52 2.76 59 2.77 55 2.77 56 2.77 63 2.77 48 2.80 40 2.80
47 2.80
55 0.913 0.666 0.235- 56 2.75 64 2.76 54 2.77 51 2.78 36 2.78 40 2.79 58 2.79 34 2.79
53 2.80
56 0.665 0.914 0.236- 55 2.75 50 2.76 52 2.77 54 2.77 61 2.77 64 2.77 38 2.79 40 2.80
37 2.80
57 0.166 0.162 0.236- 63 2.76 61 2.77 59 2.77 50 2.78 35 2.78 46 2.79 58 2.79 39 2.79
51 2.80
58 0.914 0.414 0.236- 60 2.75 64 2.77 59 2.77 35 2.78 51 2.79 55 2.79 44 2.79 57 2.79
36 2.80
59 0.915 0.164 0.236- 58 2.77 52 2.77 54 2.77 57 2.77 60 2.77 63 2.77 48 2.79 46 2.80
44 2.80
60 0.666 0.414 0.236- 58 2.75 49 2.76 64 2.77 59 2.77 62 2.77 52 2.78 41 2.80 44 2.80
42 2.81
61 0.415 0.913 0.236- 62 2.76 64 2.76 50 2.77 57 2.77 63 2.77 56 2.77 45 2.79 38 2.79
39 2.80
62 0.416 0.664 0.236- 66 2.74 64 2.76 61 2.76 53 2.76 63 2.77 60 2.77 49 2.77 41 2.81
43 2.82 45 2.82
63 0.165 0.914 0.236- 53 2.74 57 2.76 61 2.77 62 2.77 59 2.77 54 2.77 45 2.79 47 2.80
46 2.80
64 0.665 0.664 0.236- 62 2.76 55 2.76 61 2.76 58 2.77 60 2.77 56 2.77 41 2.79 36 2.80
38 2.80
65 0.501 0.369 0.325- 69 0.98 66 1.57 67 2.38 49 2.76
66 0.419 0.530 0.316- 69 1.05 65 1.57 67 2.33 49 2.72 62 2.74
67 0.257 0.456 0.322- 70 1.02 68 1.59 69 1.60 66 2.33 65 2.38
68 0.094 0.563 0.321- 70 0.99 67 1.59
69 0.405 0.447 0.325- 65 0.98 66 1.05 67 1.60
70 0.163 0.463 0.316- 68 0.99 67 1.02
71 0.564 0.451 0.398-
72 0.306 0.574 0.411-
73 0.427 0.443 0.410-
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 : 3092.6662
direct lattice vectors reciprocal lattice vectors
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
position of ions in fractional coordinates (direct lattice)
0.664216290 0.665273940 0.999943460
0.414423170 0.915036770 0.999888180
0.414391450 0.665260940 0.999979260
0.164332940 0.915230860 0.999805230
0.914408300 0.415052550 0.000030280
0.914306290 0.165171700 0.999857790
0.664418890 0.415096780 0.999837180
0.164258340 0.165257980 0.000011010
0.914259310 0.915320240 0.999899700
0.914228310 0.665271510 0.999990680
0.664343170 0.915170790 0.999860320
0.164353300 0.665254870 0.000020120
0.664524270 0.165063400 0.999873630
0.414439260 0.415133090 0.000013750
0.414429960 0.165072210 0.000008670
0.164325540 0.415141280 0.999935130
0.747842730 0.748147790 0.079017440
0.747932910 0.498364910 0.078964530
0.497811400 0.748317760 0.079186870
0.998314060 0.498060250 0.079358950
0.497628950 0.998352480 0.079001160
0.247513800 0.248890420 0.079380200
0.247872960 0.998534430 0.078901810
0.998452610 0.248946530 0.079365060
0.497685420 0.498454680 0.078995030
0.247875270 0.748332280 0.079047800
0.247605530 0.498178040 0.079219410
0.998041010 0.747804820 0.079003950
0.747969760 0.248336890 0.079020710
0.747734910 0.998488900 0.079007280
0.497067400 0.248670380 0.079067840
0.997845950 0.998516690 0.078938870
0.330655720 0.331460370 0.157025950
0.081523070 0.581295480 0.156883120
0.082607100 0.332025240 0.157883960
0.831267500 0.581066350 0.156651840
0.581621870 0.081434780 0.156575100
0.581594190 0.831267600 0.156594940
0.331553980 0.080862960 0.156658570
0.831489970 0.831566690 0.156402080
0.581553760 0.580829360 0.156751390
0.581963160 0.330677670 0.156338260
0.331687080 0.581481850 0.156540200
0.831843190 0.330962950 0.156526300
0.331219420 0.831264330 0.156621740
0.081242800 0.081467330 0.156506000
0.080898780 0.831828040 0.156311830
0.831470440 0.081327610 0.156734040
0.417061320 0.413289380 0.233838650
0.416441970 0.162118170 0.235457800
0.164197430 0.415338480 0.237349270
0.665817500 0.163408000 0.235974630
0.165126230 0.666815520 0.234714350
0.914970420 0.914251260 0.235653060
0.913053970 0.665594120 0.235056020
0.665252940 0.913825320 0.235559200
0.165519480 0.162204150 0.235586610
0.913669420 0.413946610 0.235601820
0.915127590 0.163749000 0.235649770
0.665802310 0.413853790 0.235786920
0.415470890 0.913194980 0.235590550
0.415768840 0.664099460 0.236253380
0.165404480 0.913764180 0.235545790
0.664733720 0.663865040 0.235672290
0.500992370 0.368846060 0.324807590
0.418588460 0.530437590 0.315848670
0.256531250 0.455557600 0.322494690
0.093932030 0.562561260 0.320845500
0.404558710 0.447026810 0.325089350
0.162515770 0.462969870 0.316439050
0.563504030 0.451053410 0.398499750
0.305872810 0.573739990 0.410695800
0.427204770 0.442784560 0.410334240
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)
0.030065514 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716665 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716665 0.034716665 0.034420552
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 = 0.985183 1.861727 13.205631 0.970586
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
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 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)
0.66421629 0.66527394 0.99994346
0.41442317 0.91503677 0.99988818
0.41439145 0.66526094 0.99997926
0.16433294 0.91523086 0.99980523
0.91440830 0.41505255 0.00003028
0.91430629 0.16517170 0.99985779
0.66441889 0.41509678 0.99983718
0.16425834 0.16525798 0.00001101
0.91425931 0.91532024 0.99989970
0.91422831 0.66527151 0.99999068
0.66434317 0.91517079 0.99986032
0.16435330 0.66525487 0.00002012
0.66452427 0.16506340 0.99987363
0.41443926 0.41513309 0.00001375
0.41442996 0.16507221 0.00000867
0.16432554 0.41514128 0.99993513
0.74784273 0.74814779 0.07901744
0.74793291 0.49836491 0.07896453
0.49781140 0.74831776 0.07918687
0.99831406 0.49806025 0.07935895
0.49762895 0.99835248 0.07900116
0.24751380 0.24889042 0.07938020
0.24787296 0.99853443 0.07890181
0.99845261 0.24894653 0.07936506
0.49768542 0.49845468 0.07899503
0.24787527 0.74833228 0.07904780
0.24760553 0.49817804 0.07921941
0.99804101 0.74780482 0.07900395
0.74796976 0.24833689 0.07902071
0.74773491 0.99848890 0.07900728
0.49706740 0.24867038 0.07906784
0.99784595 0.99851669 0.07893887
0.33065572 0.33146037 0.15702595
0.08152307 0.58129548 0.15688312
0.08260710 0.33202524 0.15788396
0.83126750 0.58106635 0.15665184
0.58162187 0.08143478 0.15657510
0.58159419 0.83126760 0.15659494
0.33155398 0.08086296 0.15665857
0.83148997 0.83156669 0.15640208
0.58155376 0.58082936 0.15675139
0.58196316 0.33067767 0.15633826
0.33168708 0.58148185 0.15654020
0.83184319 0.33096295 0.15652630
0.33121942 0.83126433 0.15662174
0.08124280 0.08146733 0.15650600
0.08089878 0.83182804 0.15631183
0.83147044 0.08132761 0.15673404
0.41706132 0.41328938 0.23383865
0.41644197 0.16211817 0.23545780
0.16419743 0.41533848 0.23734927
0.66581750 0.16340800 0.23597463
0.16512623 0.66681552 0.23471435
0.91497042 0.91425126 0.23565306
0.91305397 0.66559412 0.23505602
0.66525294 0.91382532 0.23555920
0.16551948 0.16220415 0.23558661
0.91366942 0.41394661 0.23560182
0.91512759 0.16374900 0.23564977
0.66580231 0.41385379 0.23578692
0.41547089 0.91319498 0.23559055
0.41576884 0.66409946 0.23625338
0.16540448 0.91376418 0.23554579
0.66473372 0.66386504 0.23567229
0.50099237 0.36884606 0.32480759
0.41858846 0.53043759 0.31584867
0.25653125 0.45555760 0.32249469
0.09393203 0.56256126 0.32084550
0.40455871 0.44702681 0.32508935
0.16251577 0.46296987 0.31643905
0.56350403 0.45105341 0.39849975
0.30587281 0.57373999 0.41069580
0.42720477 0.44278456 0.41033424
position of ions in cartesian coordinates (Angst):
11.05201197 6.38765222 29.05076811
9.66712840 8.78575922 29.04916209
8.28215698 6.38752740 29.05180818
6.89547905 8.78762278 29.04675219
12.43877599 3.98514233 0.00087971
11.05244309 1.58590216 29.04827919
9.66741367 3.98556701 29.04768042
2.73721503 1.58673058 0.00031987
15.21033292 8.78848097 29.04949677
13.82385667 6.38762889 29.05213996
12.43870929 8.78704602 29.04835269
5.50997545 6.38746912 0.00058453
8.28253455 1.58486231 29.04873938
6.89611589 3.98591564 0.00039947
5.50981287 1.58494690 0.00025188
4.12317557 3.98599428 29.05052610
12.43857694 7.18336854 2.29564712
11.05491792 4.78506902 2.29410996
9.66744689 7.18500051 2.30056947
13.82917974 4.78214382 2.30556881
11.05147898 9.58571808 2.29517415
4.12387218 2.38973053 2.30618617
8.28346802 9.58746508 2.29228779
12.44976645 2.39026927 2.30574632
8.28094675 4.78593095 2.29499606
6.89651059 7.18513993 2.29652915
5.50680257 4.78327478 2.30151484
15.21059892 7.18007550 2.29525520
9.66930872 2.38441579 2.29574212
13.82513490 9.58702792 2.29535195
6.88942812 2.38761780 2.29711136
16.59824495 9.58729474 2.29336447
5.50338067 3.18252894 4.56198239
4.12622035 5.58132994 4.55783284
2.75642184 3.18795256 4.58690965
12.43729143 5.57912994 4.55111360
6.89981291 0.78189904 4.54888412
11.05616654 7.98144645 4.54946052
4.12416545 0.77640869 4.55130912
13.82839397 7.98431818 4.54385747
9.66742651 5.57685447 4.55400576
8.28526218 3.17501382 4.54200334
6.90079675 5.58311938 4.54787019
11.05723843 3.17775294 4.54746636
8.28026847 7.98141506 4.55023912
1.35234082 0.78221157 4.54687659
5.50811355 7.98682754 4.54123549
9.66926484 0.78087004 4.55350171
6.91496589 3.96821319 6.79357650
5.51574425 1.55658358 6.84061672
4.12284840 3.98788770 6.89556848
8.28769583 1.56896793 6.85563187
5.52719623 6.40245375 6.81901770
15.21229109 8.77821712 6.84628949
13.81262526 6.39072644 6.82894404
12.44133728 8.77412744 6.84356263
2.73426841 1.55740912 6.84435896
12.42445337 3.97452361 6.84480084
11.05366209 1.57224205 6.84619391
9.67586106 3.97363239 6.85017844
9.66853450 8.76807521 6.84447342
8.29098935 6.37637540 6.86373023
6.89922864 8.77354040 6.84317304
11.04993850 6.37412461 6.84684817
7.59913171 3.54148902 9.43644351
7.58130235 5.09301604 9.17616529
5.36949686 4.37405306 9.36924819
4.15994504 5.40145264 9.32133525
6.96337245 4.29214437 9.44462932
4.36824622 4.44522224 9.19331725
8.74790452 4.33080591 11.57737841
6.57167992 5.50878563 11.93170307
7.19093035 4.25141225 11.92119888
--------------------------------------------------------------------------------------------------------
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 4702 (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) : 0.4216081E+04 (-0.2537870E+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 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14407.684356
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010470 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64175519
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -401487.58745474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.22634196
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00202622
eigenvalues EBANDS = 2467.79198624
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4216.08127642 eV
energy without entropy = 4216.08330264 energy(sigma->0) = 4216.08195183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4320251E+04 (-0.3923744E+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 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14407.684356
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010470 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64175519
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -401487.58745474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.22634196
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00297924
eigenvalues EBANDS = -1852.45764441
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.16930726 eV
energy without entropy = -104.16632802 energy(sigma->0) = -104.16831418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3227678E+03 (-0.3013053E+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 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14407.684356
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010470 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64175519
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -401487.58745474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.22634196
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01193389
eigenvalues EBANDS = -2175.24031432
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.93706404 eV
energy without entropy = -426.94899792 energy(sigma->0) = -426.94104200
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10856
total energy-change (2. order) :-0.8563284E+01 (-0.8463035E+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 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14407.684356
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010470 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64175519
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -401487.58745474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.22634196
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01382961
eigenvalues EBANDS = -2183.80549415
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.50034815 eV
energy without entropy = -435.51417776 energy(sigma->0) = -435.50495802
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11240
total energy-change (2. order) :-0.2733021E+00 (-0.2726289E+00)
number of electron 674.0000008 magnetization 69.8778070
augmentation part 188.3375989 magnetization 53.6192589
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14407.684356
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010470 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98676E+01 rms(broyden)= 0.98672E+01
rms(prec ) = 0.99434E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64175519
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -401487.58745474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.22634196
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01386525
eigenvalues EBANDS = -2184.07883193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.77365029 eV
energy without entropy = -435.78751554 energy(sigma->0) = -435.77827204
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9707
total energy-change (2. order) : 0.4790421E+02 (-0.1076604E+02)
number of electron 674.0000008 magnetization 67.4231049
augmentation part 199.8228742 magnetization 49.7059909
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.707637 electrons x Angstroem
Tr[quadrupol] -14395.015069
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014650 eV
added-field ion interaction 33.664226 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74166E+01 rms(broyden)= 0.74156E+01
rms(prec ) = 0.79290E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8418
0.8418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.30180192
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -400635.65118071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78977301
PAW double counting = 51979.69553657 -50271.58859527
entropy T*S EENTRO = 0.00920943
eigenvalues EBANDS = -2936.58473712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.86944187 eV
energy without entropy = -387.87865130 energy(sigma->0) = -387.87251168
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11074
total energy-change (2. order) :-0.3460847E+03 (-0.3538524E+02)
number of electron 674.0000008 magnetization 65.9664014
augmentation part 182.8078687 magnetization 47.1146084
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -6.379775 electrons x Angstroem
Tr[quadrupol] -14415.401644
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.190732 eV
added-field ion interaction -246.398971 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13417E+02 rms(broyden)= 0.13417E+02
rms(prec ) = 0.18205E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5969
1.0171 0.1768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1106.06252257
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -401648.78594306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.26227193
PAW double counting = 55574.14019132 -53895.36319648
entropy T*S EENTRO = -0.00233809
eigenvalues EBANDS = -1946.42643114
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -733.95417266 eV
energy without entropy = -733.95183457 energy(sigma->0) = -733.95339330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10162
total energy-change (2. order) : 0.2264429E+03 (-0.1218425E+02)
number of electron 674.0000008 magnetization 62.7924648
augmentation part 195.7216186 magnetization 50.4514030
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 2.596209 electrons x Angstroem
Tr[quadrupol] -14418.193710
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.197189 eV
added-field ion interaction 115.762734 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89738E+01 rms(broyden)= 0.89733E+01
rms(prec ) = 0.10510E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6445
1.4287 0.3652 0.1396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1469.21777093
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -401327.39392222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.04019629
PAW double counting = 57350.22537341 -55694.54346712
entropy T*S EENTRO = -0.00618019
eigenvalues EBANDS = -2381.20980912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -507.51128774 eV
energy without entropy = -507.50510755 energy(sigma->0) = -507.50922768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10237
total energy-change (2. order) : 0.1152432E+03 (-0.7406638E+01)
number of electron 674.0000008 magnetization 60.4505564
augmentation part 202.6894021 magnetization 47.4404032
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.939738 electrons x Angstroem
Tr[quadrupol] -14388.848985
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025836 eV
added-field ion interaction 44.705936 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45509E+01 rms(broyden)= 0.45505E+01
rms(prec ) = 0.51814E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7260
1.8847 0.5146 0.3829 0.1219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.33232556
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -400531.13134349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.64930368
PAW double counting = 60550.38840973 -58930.97508211
entropy T*S EENTRO = 0.00460122
eigenvalues EBANDS = -2960.69509349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.26812860 eV
energy without entropy = -392.27272982 energy(sigma->0) = -392.26966234
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10133
total energy-change (2. order) :-0.6459683E+01 (-0.4132478E+01)
number of electron 674.0000009 magnetization 58.9101980
augmentation part 201.1377054 magnetization 43.9245126
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -1.114759 electrons x Angstroem
Tr[quadrupol] -14396.555489
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.036355 eV
added-field ion interaction -49.706129 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47823E+01 rms(broyden)= 0.47818E+01
rms(prec ) = 0.64922E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6826
2.0382 0.5719 0.1266 0.3599 0.3163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.90974137
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -400827.67081317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.40966328
PAW double counting = 61624.80521401 -60005.48325805
entropy T*S EENTRO = -0.01905247
eigenvalues EBANDS = -2577.83805652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.72781126 eV
energy without entropy = -398.70875879 energy(sigma->0) = -398.72146044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10106
total energy-change (2. order) : 0.1812362E+02 (-0.2024775E+01)
number of electron 674.0000008 magnetization 57.6405279
augmentation part 200.1097907 magnetization 39.9575587
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.273772 electrons x Angstroem
Tr[quadrupol] -14410.234785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002193 eV
added-field ion interaction 8.939913 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34631E+01 rms(broyden)= 0.34628E+01
rms(prec ) = 0.43898E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6565
2.1726 0.5094 0.5094 0.4102 0.1287 0.2084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.58994580
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -401123.75327651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.37164430
PAW double counting = 62069.67423795 -60450.40644534
entropy T*S EENTRO = 0.00612099
eigenvalues EBANDS = -2325.24517073
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.60419325 eV
energy without entropy = -380.61031423 energy(sigma->0) = -380.60623358
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10040
total energy-change (2. order) : 0.1379270E+01 (-0.7818125E+00)
number of electron 674.0000008 magnetization 56.3487439
augmentation part 200.8850544 magnetization 42.1642604
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 1.230522 electrons x Angstroem
Tr[quadrupol] -14401.574162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.044298 eV
added-field ion interaction 54.867935 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26482E+01 rms(broyden)= 0.26474E+01
rms(prec ) = 0.32287E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6408
1.9889 0.7115 0.7115 0.3570 0.3570 0.1278 0.2320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.47586273
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -400920.07047296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.44620688
PAW double counting = 62348.69027714 -60734.18494724
entropy T*S EENTRO = 0.00513238
eigenvalues EBANDS = -2565.74573268
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.22492345 eV
energy without entropy = -379.23005583 energy(sigma->0) = -379.22663425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10048
total energy-change (2. order) : 0.5148833E+01 (-0.2264604E+00)
number of electron 674.0000008 magnetization 55.6802292
augmentation part 200.9429047 magnetization 39.8606102
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.996302 electrons x Angstroem
Tr[quadrupol] -14398.874258
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029039 eV
added-field ion interaction 32.533889 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16466E+01 rms(broyden)= 0.16464E+01
rms(prec ) = 0.19204E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5952
1.9904 0.7177 0.7177 0.3577 0.3577 0.1279 0.2463 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.15707533
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -400890.08611824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.45239701
PAW double counting = 61919.14139378 -60299.50080352
entropy T*S EENTRO = -0.00035848
eigenvalues EBANDS = -2574.39842661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.07609045 eV
energy without entropy = -374.07573196 energy(sigma->0) = -374.07597095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10197
total energy-change (2. order) :-0.1589352E+01 (-0.8861673E-01)
number of electron 674.0000008 magnetization 54.1951836
augmentation part 200.9862288 magnetization 38.3885469
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.923686 electrons x Angstroem
Tr[quadrupol] -14397.095766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024960 eV
added-field ion interaction 24.650767 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12274E+01 rms(broyden)= 0.12274E+01
rms(prec ) = 0.12865E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5918
1.9896 0.7977 0.7977 0.3820 0.3820 0.1279 0.3119 0.3119 0.2261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.27803210
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -400858.23198507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.02076747
PAW double counting = 61905.31994711 -60285.52499038
entropy T*S EENTRO = -0.00992265
eigenvalues EBANDS = -2597.67604156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.66544269 eV
energy without entropy = -375.65552004 energy(sigma->0) = -375.66213514
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10484
total energy-change (2. order) :-0.4662339E+01 (-0.1043849E+00)
number of electron 674.0000008 magnetization 52.1467958
augmentation part 201.0732437 magnetization 36.3794706
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.845775 electrons x Angstroem
Tr[quadrupol] -14395.944663
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020927 eV
added-field ion interaction 47.806276 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14263E+01 rms(broyden)= 0.14262E+01
rms(prec ) = 0.16895E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6180
1.8436 0.8736 0.8736 0.6589 0.6589 0.3530 0.3530 0.1279 0.2288 0.2086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.43757402
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -400823.61941743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.23857464
PAW double counting = 61904.02205120 -60284.37680360
entropy T*S EENTRO = -0.00958885
eigenvalues EBANDS = -2657.17892186
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.32778160 eV
energy without entropy = -380.31819275 energy(sigma->0) = -380.32458532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11017
total energy-change (2. order) :-0.4050809E+01 (-0.1534149E+00)
number of electron 674.0000008 magnetization 50.4873888
augmentation part 200.6659537 magnetization 34.9024647
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.793932 electrons x Angstroem
Tr[quadrupol] -14397.513648
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018440 eV
added-field ion interaction 33.031930 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11730E+01 rms(broyden)= 0.11730E+01
rms(prec ) = 0.14036E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6284
1.4872 1.4872 0.7687 0.7687 0.7894 0.3495 0.3495 0.3518 0.1279 0.2325
0.1999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.66571485
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -400887.06424943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.23791458
PAW double counting = 61791.85287038 -60170.15980481
entropy T*S EENTRO = -0.01552983
eigenvalues EBANDS = -2583.05425695
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.37859091 eV
energy without entropy = -384.36306108 energy(sigma->0) = -384.37341430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10660
total energy-change (2. order) :-0.3109510E+01 (-0.9286773E-01)
number of electron 674.0000008 magnetization 47.9006061
augmentation part 200.4039725 magnetization 32.7929037
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.738292 electrons x Angstroem
Tr[quadrupol] -14399.530898
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015946 eV
added-field ion interaction 24.108675 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83578E+00 rms(broyden)= 0.83575E+00
rms(prec ) = 0.90383E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6516
1.7521 1.7521 0.9206 0.6357 0.6357 0.6292 0.3506 0.3506 0.1279 0.2342
0.2342 0.1963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.74495362
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -400938.19973547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.01321413
PAW double counting = 61714.20984010 -60091.32070402
entropy T*S EENTRO = -0.00448507
eigenvalues EBANDS = -2525.08993460
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.48810103 eV
energy without entropy = -387.48361595 energy(sigma->0) = -387.48660600
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10634
total energy-change (2. order) :-0.4016707E+01 (-0.6533860E-01)
number of electron 674.0000008 magnetization 44.9623638
augmentation part 200.4220273 magnetization 30.4701754
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.803222 electrons x Angstroem
Tr[quadrupol] -14401.220474
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018874 eV
added-field ion interaction 45.401053 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68530E+00 rms(broyden)= 0.68527E+00
rms(prec ) = 0.70273E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6733
1.8262 1.8262 1.1237 0.6473 0.6473 0.7451 0.3704 0.3704 0.3843 0.1279
0.2585 0.2302 0.1949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.03440362
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -400950.97442207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.07573487
PAW double counting = 61724.28297501 -60101.97219255
entropy T*S EENTRO = -0.00757580
eigenvalues EBANDS = -2534.10248103
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.50480766 eV
energy without entropy = -391.49723186 energy(sigma->0) = -391.50228239
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10903
total energy-change (2. order) :-0.2800750E+01 (-0.6081729E-01)
number of electron 674.0000008 magnetization 40.9824110
augmentation part 200.4840639 magnetization 27.1990877
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.853209 electrons x Angstroem
Tr[quadrupol] -14400.548024
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021297 eV
added-field ion interaction 38.043851 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62555E+00 rms(broyden)= 0.62554E+00
rms(prec ) = 0.64310E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7081
2.3209 1.6774 1.0502 1.0502 0.7352 0.7352 0.4444 0.3576 0.3576 0.3830
0.1279 0.2440 0.2346 0.1954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.67477971
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -400938.33314854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.17248137
PAW double counting = 61757.67560413 -60136.34191786
entropy T*S EENTRO = -0.01188317
eigenvalues EBANDS = -2539.30022323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.30555730 eV
energy without entropy = -394.29367413 energy(sigma->0) = -394.30159625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11633
total energy-change (2. order) :-0.3643360E+01 (-0.1092005E+00)
number of electron 674.0000008 magnetization 38.4282858
augmentation part 200.4535926 magnetization 25.9375995
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.841593 electrons x Angstroem
Tr[quadrupol] -14401.202939
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020721 eV
added-field ion interaction 50.080872 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63657E+00 rms(broyden)= 0.63656E+00
rms(prec ) = 0.70303E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7390
2.5898 1.9325 1.0907 1.0907 0.6990 0.6990 0.5756 0.5756 0.3590 0.3590
0.1279 0.3105 0.2472 0.2333 0.1949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.71237646
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -400938.63745967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.82530195
PAW double counting = 61731.01304070 -60109.84763228
entropy T*S EENTRO = -0.01662156
eigenvalues EBANDS = -2552.15667367
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.94891779 eV
energy without entropy = -397.93229623 energy(sigma->0) = -397.94337727
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11378
total energy-change (2. order) :-0.2212998E+01 (-0.5815363E-01)
number of electron 674.0000008 magnetization 34.8864143
augmentation part 200.3679930 magnetization 23.3180032
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.760561 electrons x Angstroem
Tr[quadrupol] -14402.071213
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016923 eV
added-field ion interaction 47.528130 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69845E+00 rms(broyden)= 0.69844E+00
rms(prec ) = 0.80578E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7756
3.0711 2.1371 1.2289 1.2289 0.6657 0.6657 0.6618 0.6618 0.3614 0.3614
0.1279 0.3272 0.1951 0.2526 0.2379 0.2255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.16343298
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -400954.87905550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.43990764
PAW double counting = 61679.18316649 -60057.67426493
entropy T*S EENTRO = -0.01549595
eigenvalues EBANDS = -2534.53835652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.16191550 eV
energy without entropy = -400.14641955 energy(sigma->0) = -400.15675018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12160
total energy-change (2. order) :-0.3105808E+01 (-0.9334525E-01)
number of electron 674.0000008 magnetization 29.8530808
augmentation part 200.2411837 magnetization 19.5475600
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.596513 electrons x Angstroem
Tr[quadrupol] -14403.516912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010410 eV
added-field ion interaction 35.496827 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70760E+00 rms(broyden)= 0.70759E+00
rms(prec ) = 0.86713E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8880
4.6858 2.3165 1.3730 1.3730 0.6815 0.6815 0.7754 0.6630 0.5039 0.3599
0.3599 0.1279 0.3220 0.2473 0.2322 0.1947 0.1979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.13864299
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -400985.75695994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.24580144
PAW double counting = 61594.39935944 -59972.31910488
entropy T*S EENTRO = -0.01826722
eigenvalues EBANDS = -2493.11594609
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.26772397 eV
energy without entropy = -403.24945675 energy(sigma->0) = -403.26163490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13011
total energy-change (2. order) :-0.4148565E+01 (-0.1673544E+00)
number of electron 674.0000008 magnetization 25.2908528
augmentation part 200.0338630 magnetization 17.2254825
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.269296 electrons x Angstroem
Tr[quadrupol] -14406.571891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002122 eV
added-field ion interaction 14.418120 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78066E+00 rms(broyden)= 0.78065E+00
rms(prec ) = 0.99739E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9440
6.0524 2.4142 1.4350 1.4350 0.6884 0.6884 0.7298 0.7298 0.5198 0.3594
0.3594 0.1279 0.3280 0.2667 0.2379 0.2379 0.1948 0.1873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.06822428
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -401043.44725875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.16399154
PAW double counting = 61469.87203630 -59847.00228275
entropy T*S EENTRO = -0.02634306
eigenvalues EBANDS = -2416.20340718
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.41628933 eV
energy without entropy = -407.38994627 energy(sigma->0) = -407.40750831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12453
total energy-change (2. order) :-0.2409556E+01 (-0.1021875E+00)
number of electron 674.0000008 magnetization 23.8606237
augmentation part 199.8867630 magnetization 17.8316401
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.022387 electrons x Angstroem
Tr[quadrupol] -14409.686624
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 1.933342 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73637E+00 rms(broyden)= 0.73636E+00
rms(prec ) = 0.93649E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9102
6.2275 2.4302 1.4449 1.4449 0.6885 0.6885 0.7254 0.7254 0.5027 0.3593
0.3593 0.3266 0.1279 0.2533 0.2220 0.2220 0.1944 0.1757 0.1757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.58555228
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -401099.01209190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.21351514
PAW double counting = 61369.26462832 -59745.87421161
entropy T*S EENTRO = -0.01767027
eigenvalues EBANDS = -2349.14431723
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.82584499 eV
energy without entropy = -409.80817472 energy(sigma->0) = -409.81995490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10749
total energy-change (2. order) :-0.6697630E+00 (-0.1080934E-01)
number of electron 674.0000008 magnetization 22.9867307
augmentation part 199.8564970 magnetization 17.5745088
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.138957 electrons x Angstroem
Tr[quadrupol] -14410.832102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000565 eV
added-field ion interaction -6.610574 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77773E+00 rms(broyden)= 0.77773E+00
rms(prec ) = 0.10101E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8804
6.2862 2.4350 1.4485 1.4485 0.6878 0.6878 0.7234 0.7234 0.5008 0.3593
0.3593 0.3257 0.1279 0.2538 0.2311 0.2311 0.1948 0.1842 0.1996 0.1996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.04108620
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -401114.02218192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.73338655
PAW double counting = 61344.58082971 -59721.12593705
entropy T*S EENTRO = -0.01245298
eigenvalues EBANDS = -2325.84908881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.49560801 eV
energy without entropy = -410.48315503 energy(sigma->0) = -410.49145702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10704
total energy-change (2. order) :-0.1963754E-01 (-0.4572098E-02)
number of electron 674.0000008 magnetization 21.5332049
augmentation part 199.8433145 magnetization 16.4914258
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.221215 electrons x Angstroem
Tr[quadrupol] -14411.676924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001432 eV
added-field ion interaction -5.903645 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76930E+00 rms(broyden)= 0.76930E+00
rms(prec ) = 0.99754E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8910
6.4762 2.4402 1.4571 1.4571 0.6830 0.6830 0.7251 0.7251 0.5263 0.5263
0.5108 0.3596 0.3596 0.3288 0.1279 0.2695 0.2387 0.2387 0.1962 0.1962
0.1853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.74714902
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -401123.51445977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.75967029
PAW double counting = 61332.02919583 -59708.56912344
entropy T*S EENTRO = -0.01165364
eigenvalues EBANDS = -2317.11477413
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.51524555 eV
energy without entropy = -410.50359191 energy(sigma->0) = -410.51136100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11320
total energy-change (2. order) :-0.3337933E+00 (-0.6972608E-02)
number of electron 674.0000008 magnetization 18.3316540
augmentation part 199.8180295 magnetization 13.9597676
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.281709 electrons x Angstroem
Tr[quadrupol] -14412.807662
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002322 eV
added-field ion interaction -4.996533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69156E+00 rms(broyden)= 0.69156E+00
rms(prec ) = 0.86335E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9151
6.7851 2.4383 1.4689 1.4689 0.9392 0.9392 0.6834 0.6834 0.7405 0.7405
0.5123 0.3600 0.3600 0.3402 0.1279 0.2790 0.2457 0.2457 0.2299 0.1951
0.1876 0.1619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.65337119
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -401139.30948884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.37700972
PAW double counting = 61311.34998087 -59687.87809621
entropy T*S EENTRO = -0.01477052
eigenvalues EBANDS = -2302.18579537
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.84903888 eV
energy without entropy = -410.83426835 energy(sigma->0) = -410.84411537
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12905
total energy-change (2. order) :-0.1000458E+01 (-0.1823651E-01)
number of electron 674.0000008 magnetization 16.6496842
augmentation part 199.7926886 magnetization 13.7034749
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.304928 electrons x Angstroem
Tr[quadrupol] -14414.525961
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002720 eV
added-field ion interaction -19.055192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54801E+00 rms(broyden)= 0.54800E+00
rms(prec ) = 0.60561E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9146
6.9687 2.4361 1.4745 1.4745 1.1329 1.1329 0.6860 0.6860 0.7440 0.7440
0.4975 0.3602 0.3602 0.1279 0.3308 0.2975 0.2975 0.2578 0.2375 0.2375
0.1950 0.1872 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.59431363
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -401166.15345781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.30048947
PAW double counting = 61266.66990077 -59643.16154061
entropy T*S EENTRO = -0.00670344
eigenvalues EBANDS = -2261.25124870
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.84949640 eV
energy without entropy = -411.84279296 energy(sigma->0) = -411.84726192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11015
total energy-change (2. order) :-0.1114475E+01 (-0.3660091E-02)
number of electron 674.0000008 magnetization 9.9018016
augmentation part 199.7916072 magnetization 7.4050329
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.336742 electrons x Angstroem
Tr[quadrupol] -14414.512442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003317 eV
added-field ion interaction -29.080999 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57710E+00 rms(broyden)= 0.57710E+00
rms(prec ) = 0.68232E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0772
9.6170 2.2962 1.8916 1.8916 1.4554 1.4554 0.6954 0.6954 0.7617 0.7617
0.5479 0.5074 0.5074 0.3596 0.3596 0.1279 0.3386 0.3091 0.2339 0.2489
0.2429 0.1950 0.1872 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.56790881
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -401170.16473094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.27715685
PAW double counting = 61252.85051843 -59629.39344715
entropy T*S EENTRO = 0.00127609
eigenvalues EBANDS = -2247.26140336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.96397097 eV
energy without entropy = -412.96524706 energy(sigma->0) = -412.96439634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14856
total energy-change (2. order) :-0.1558264E+01 (-0.4390535E-01)
number of electron 674.0000008 magnetization 6.4610692
augmentation part 199.7722513 magnetization 4.9793266
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.709636 electrons x Angstroem
Tr[quadrupol] -14417.442892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014732 eV
added-field ion interaction -37.993895 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86239E+00 rms(broyden)= 0.86233E+00
rms(prec ) = 0.11809E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1062
11.0705 2.2012 1.9543 1.9543 1.4444 1.4444 0.6983 0.6983 0.7708 0.7708
0.5734 0.4794 0.4794 0.3598 0.3598 0.3811 0.1279 0.3150 0.3054 0.2493
0.2350 0.2350 0.1950 0.1869 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.64359791
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -401190.30989913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.29058024
PAW double counting = 61232.31340413 -59609.35678855
entropy T*S EENTRO = 0.01654189
eigenvalues EBANDS = -2218.27842187
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.52223510 eV
energy without entropy = -414.53877699 energy(sigma->0) = -414.52774906
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13404
total energy-change (2. order) : 0.1182715E+01 (-0.1466011E-01)
number of electron 674.0000008 magnetization 5.4000705
augmentation part 199.8272923 magnetization 4.6289355
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.734233 electrons x Angstroem
Tr[quadrupol] -14418.648483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015771 eV
added-field ion interaction -54.645538 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59526E+00 rms(broyden)= 0.59526E+00
rms(prec ) = 0.77140E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1632
13.0032 2.0932 1.7554 1.7554 1.6608 1.6608 0.7733 0.7733 0.6973 0.6973
0.6637 0.6637 0.5408 0.5408 0.3598 0.3598 0.1279 0.3430 0.3123 0.2493
0.2343 0.2410 0.1950 0.1906 0.1857 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.99091607
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -401207.66759312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.05182453
PAW double counting = 61223.85715401 -59601.16583995
entropy T*S EENTRO = 0.00518819
eigenvalues EBANDS = -2183.56992050
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.33952049 eV
energy without entropy = -413.34470867 energy(sigma->0) = -413.34124988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13666
total energy-change (2. order) :-0.4534558E+00 (-0.1530877E-01)
number of electron 674.0000008 magnetization 4.2847831
augmentation part 199.9007548 magnetization 3.6562427
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.727578 electrons x Angstroem
Tr[quadrupol] -14420.857467
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015487 eV
added-field ion interaction -34.612873 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35906E+00 rms(broyden)= 0.35900E+00
rms(prec ) = 0.38589E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2528
15.8339 1.8854 1.8813 1.8813 1.7469 1.7469 0.8926 0.8926 0.6930 0.6930
0.6950 0.6950 0.4878 0.4878 0.3596 0.3596 0.3627 0.3570 0.1279 0.3071
0.2495 0.2364 0.2364 0.1950 0.1872 0.1667 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.02386576
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -401216.13052940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.37931439
PAW double counting = 61235.90497566 -59613.41944187
entropy T*S EENTRO = 0.00573985
eigenvalues EBANDS = -2194.71565100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.79297633 eV
energy without entropy = -413.79871618 energy(sigma->0) = -413.79488961
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13159
total energy-change (2. order) :-0.1153643E+01 (-0.1185587E-01)
number of electron 674.0000008 magnetization 3.8871964
augmentation part 199.9471181 magnetization 3.3824702
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.672623 electrons x Angstroem
Tr[quadrupol] -14420.949149
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013236 eV
added-field ion interaction -46.046481 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37104E+00 rms(broyden)= 0.37101E+00
rms(prec ) = 0.48031E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2851
17.2531 2.0075 2.0075 1.7729 1.7729 1.7564 0.9445 0.9445 0.6972 0.6972
0.6779 0.6779 0.5055 0.5055 0.5171 0.3597 0.3597 0.3694 0.1279 0.3102
0.2862 0.2483 0.2360 0.2360 0.1950 0.1871 0.1664 0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.59250906
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -401219.49230092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.18706512
PAW double counting = 61274.30856332 -59652.24939825
entropy T*S EENTRO = 0.00274130
eigenvalues EBANDS = -2179.45454895
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.94661903 eV
energy without entropy = -414.94936033 energy(sigma->0) = -414.94753280
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11373
total energy-change (2. order) :-0.1529436E+00 (-0.4596007E-02)
number of electron 674.0000008 magnetization 3.3905585
augmentation part 199.9303169 magnetization 2.9780955
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.696816 electrons x Angstroem
Tr[quadrupol] -14420.514658
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014205 eV
added-field ion interaction -53.939810 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30141E+00 rms(broyden)= 0.30141E+00
rms(prec ) = 0.37677E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3257
18.6572 2.1282 2.1282 1.8604 1.8604 1.6882 1.0411 1.0411 0.7091 0.7091
0.6564 0.6564 0.5865 0.5865 0.5414 0.4310 0.3598 0.3598 0.1279 0.3348
0.3095 0.2524 0.2443 0.2321 0.2321 0.1950 0.1871 0.1665 0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.69821000
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -401215.29243887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.94009177
PAW double counting = 61298.76457016 -59676.86117935
entropy T*S EENTRO = 0.00548910
eigenvalues EBANDS = -2175.51305570
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.09956259 eV
energy without entropy = -415.10505169 energy(sigma->0) = -415.10139229
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11426
total energy-change (2. order) :-0.3886145E+00 (-0.4670977E-02)
number of electron 674.0000008 magnetization 3.2384004
augmentation part 199.9334840 magnetization 2.8668997
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.726849 electrons x Angstroem
Tr[quadrupol] -14420.163198
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015456 eV
added-field ion interaction -58.433269 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27301E+00 rms(broyden)= 0.27301E+00
rms(prec ) = 0.33026E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3600
20.0401 2.1447 2.1447 1.9854 1.9854 1.7132 1.1531 1.1531 0.7103 0.7103
0.6551 0.6551 0.6121 0.6121 0.5555 0.5555 0.3598 0.3598 0.3507 0.1279
0.3088 0.2855 0.2482 0.2361 0.2361 0.1950 0.1872 0.1911 0.1667 0.1620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.20350046
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -401203.94222113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.45326063
PAW double counting = 61315.35884458 -59693.50426776
entropy T*S EENTRO = 0.00106646
eigenvalues EBANDS = -2182.21711062
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.48817709 eV
energy without entropy = -415.48924355 energy(sigma->0) = -415.48853258
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11060
total energy-change (2. order) :-0.2169146E+00 (-0.3059331E-02)
number of electron 674.0000008 magnetization 2.9228332
augmentation part 199.9531901 magnetization 2.5569601
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.726231 electrons x Angstroem
Tr[quadrupol] -14419.448897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015430 eV
added-field ion interaction -58.383587 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20506E+00 rms(broyden)= 0.20506E+00
rms(prec ) = 0.23589E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3754
21.1948 2.2116 2.2116 1.9603 1.9603 1.6959 1.2588 1.2588 0.7042 0.7042
0.7129 0.7129 0.5870 0.5870 0.5840 0.5840 0.3597 0.3597 0.3633 0.1279
0.3323 0.3126 0.2545 0.2482 0.2347 0.2347 0.1950 0.1871 0.1718 0.1670
0.1618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.25320895
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -401183.40621370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.11192978
PAW double counting = 61324.87548113 -59703.02539755
entropy T*S EENTRO = 0.00476433
eigenvalues EBANDS = -2202.67761491
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70509168 eV
energy without entropy = -415.70985601 energy(sigma->0) = -415.70667979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10564
total energy-change (2. order) :-0.2378167E+00 (-0.1563614E-02)
number of electron 674.0000008 magnetization 2.5644097
augmentation part 199.9954987 magnetization 2.2190191
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.691434 electrons x Angstroem
Tr[quadrupol] -14418.663685
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013986 eV
added-field ion interaction -55.586227 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15191E+00 rms(broyden)= 0.15191E+00
rms(prec ) = 0.17057E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3867
22.1279 2.3789 2.3789 1.8156 1.8156 1.6050 1.3759 1.3759 0.7049 0.7049
0.7795 0.7795 0.5884 0.5884 0.6115 0.6115 0.4717 0.3597 0.3597 0.3624
0.1279 0.3080 0.3026 0.2506 0.2446 0.2333 0.2333 0.1950 0.1871 0.1673
0.1673 0.1613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.05201203
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -401158.31323774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73304499
PAW double counting = 61333.77394929 -59712.00688250
entropy T*S EENTRO = 0.00338976
eigenvalues EBANDS = -2230.34393450
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.94290837 eV
energy without entropy = -415.94629813 energy(sigma->0) = -415.94403829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10370
total energy-change (2. order) :-0.1300614E+00 (-0.8900704E-03)
number of electron 674.0000008 magnetization 2.2748916
augmentation part 200.0362506 magnetization 1.9877483
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.639517 electrons x Angstroem
Tr[quadrupol] -14417.919043
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011965 eV
added-field ion interaction -51.412486 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11765E+00 rms(broyden)= 0.11764E+00
rms(prec ) = 0.13013E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3816
22.5790 2.5495 2.5495 1.7543 1.7543 1.5597 1.4208 1.4208 0.8121 0.8121
0.7079 0.7079 0.6484 0.6484 0.5821 0.5821 0.4692 0.3598 0.3598 0.4201
0.1279 0.3340 0.3148 0.2866 0.2489 0.2400 0.2332 0.2317 0.1950 0.1871
0.1671 0.1671 0.1614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.22777490
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -401135.19402268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47459320
PAW double counting = 61343.18545596 -59721.56491239
entropy T*S EENTRO = 0.00308873
eigenvalues EBANDS = -2257.36369780
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.07296978 eV
energy without entropy = -416.07605852 energy(sigma->0) = -416.07399936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10391
total energy-change (2. order) :-0.6762237E-01 (-0.4838660E-03)
number of electron 674.0000008 magnetization 1.9215338
augmentation part 200.0588917 magnetization 1.6864842
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.598148 electrons x Angstroem
Tr[quadrupol] -14417.486589
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010467 eV
added-field ion interaction -46.302069 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10323E+00 rms(broyden)= 0.10323E+00
rms(prec ) = 0.11952E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3817
22.8754 2.6444 2.6444 1.7500 1.7500 1.6333 1.4456 1.4456 0.8567 0.8567
0.7089 0.7089 0.7448 0.7448 0.5698 0.5698 0.5410 0.5410 0.3598 0.3598
0.3618 0.1279 0.3205 0.3108 0.2780 0.2488 0.2400 0.2337 0.2298 0.1950
0.1871 0.1670 0.1670 0.1614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.33968972
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -401118.89038452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31981857
PAW double counting = 61349.23212900 -59727.70743238
entropy T*S EENTRO = 0.00242021
eigenvalues EBANDS = -2278.59558306
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14059216 eV
energy without entropy = -416.14301237 energy(sigma->0) = -416.14139890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10974
total energy-change (2. order) :-0.8899324E-01 (-0.5785769E-03)
number of electron 674.0000008 magnetization 1.6100141
augmentation part 200.0791748 magnetization 1.4335739
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.543301 electrons x Angstroem
Tr[quadrupol] -14416.812171
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008635 eV
added-field ion interaction -40.435417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11316E+00 rms(broyden)= 0.11316E+00
rms(prec ) = 0.14318E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3748
23.0358 2.6564 2.6564 1.7466 1.7466 1.8031 1.5045 1.5045 0.9377 0.9377
0.7063 0.7063 0.7780 0.7780 0.5893 0.5893 0.5652 0.5652 0.3597 0.3597
0.3968 0.3586 0.1279 0.3081 0.3081 0.2637 0.2481 0.2375 0.2348 0.2293
0.1950 0.1871 0.1670 0.1670 0.1614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.20817286
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -401097.17901813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13135330
PAW double counting = 61351.25828850 -59729.77976915
entropy T*S EENTRO = 0.00207578
eigenvalues EBANDS = -2306.02943886
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.22958540 eV
energy without entropy = -416.23166118 energy(sigma->0) = -416.23027733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11671
total energy-change (2. order) :-0.5591158E-01 (-0.7854079E-03)
number of electron 674.0000008 magnetization 1.4013514
augmentation part 200.0991980 magnetization 1.2646677
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.477551 electrons x Angstroem
Tr[quadrupol] -14415.799952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006672 eV
added-field ion interaction -34.117093 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12552E+00 rms(broyden)= 0.12552E+00
rms(prec ) = 0.16391E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3651
23.1410 2.6104 2.6104 2.0975 1.7313 1.7313 1.6187 1.6187 0.9638 0.9638
0.7047 0.7047 0.7989 0.7989 0.5915 0.5915 0.6167 0.6167 0.4885 0.3598
0.3598 0.3653 0.3121 0.3121 0.1279 0.2768 0.2489 0.2395 0.2337 0.2306
0.1950 0.1871 0.1992 0.1670 0.1670 0.1614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.52846092
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -401069.11345781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96025811
PAW double counting = 61351.48949818 -59730.02398444
entropy T*S EENTRO = 0.00152457
eigenvalues EBANDS = -2340.28654679
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28549698 eV
energy without entropy = -416.28702155 energy(sigma->0) = -416.28600517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11436
total energy-change (2. order) :-0.2776494E-01 (-0.6171969E-03)
number of electron 674.0000008 magnetization 1.1409005
augmentation part 200.1136253 magnetization 1.0231880
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.425368 electrons x Angstroem
Tr[quadrupol] -14414.814432
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005293 eV
added-field ion interaction -29.119896 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10579E+00 rms(broyden)= 0.10579E+00
rms(prec ) = 0.13801E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3643
23.2228 2.9389 2.4425 2.4425 1.7323 1.7323 1.7156 1.7156 0.9155 0.9155
0.7042 0.7042 0.8090 0.8090 0.7683 0.7683 0.5765 0.5765 0.5307 0.3598
0.3598 0.3781 0.1279 0.3402 0.3207 0.3052 0.2668 0.2485 0.2392 0.2341
0.2292 0.1950 0.1871 0.1614 0.1670 0.1670 0.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.52703576
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -401044.20311290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83442389
PAW double counting = 61351.98758775 -59730.52923503
entropy T*S EENTRO = 0.00176768
eigenvalues EBANDS = -2370.09047936
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.31326192 eV
energy without entropy = -416.31502960 energy(sigma->0) = -416.31385114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12306
total energy-change (2. order) :-0.1520440E+00 (-0.1146458E-02)
number of electron 674.0000008 magnetization 1.0238321
augmentation part 200.1349317 magnetization 0.9180542
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.350733 electrons x Angstroem
Tr[quadrupol] -14413.281272
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003599 eV
added-field ion interaction -21.917594 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63346E-01 rms(broyden)= 0.63344E-01
rms(prec ) = 0.75705E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3629
23.1760 3.6515 2.4635 2.4635 1.7465 1.7465 1.6974 1.6974 1.1372 0.8945
0.8945 0.7048 0.7048 0.7521 0.7521 0.7506 0.5764 0.5764 0.5008 0.5008
0.3598 0.3598 0.3648 0.1279 0.3288 0.3049 0.2990 0.2599 0.2486 0.2388
0.2342 0.2291 0.1950 0.1871 0.1614 0.1669 0.1669 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.73103267
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -401008.15969523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55610984
PAW double counting = 61354.27264581 -59732.83848419
entropy T*S EENTRO = 0.00121119
eigenvalues EBANDS = -2413.18687628
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46530590 eV
energy without entropy = -416.46651708 energy(sigma->0) = -416.46570962
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11906
total energy-change (2. order) :-0.1569086E+00 (-0.7176958E-03)
number of electron 674.0000008 magnetization 0.9323911
augmentation part 200.1495516 magnetization 0.8152432
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.271780 electrons x Angstroem
Tr[quadrupol] -14411.844741
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002161 eV
added-field ion interaction -14.551128 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39149E-01 rms(broyden)= 0.39146E-01
rms(prec ) = 0.40084E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3742
23.1618 4.6801 2.4521 2.4521 1.7664 1.7664 1.6146 1.6146 1.4357 0.9073
0.9073 0.8989 0.7052 0.7052 0.7259 0.7259 0.5823 0.5823 0.5783 0.5783
0.3598 0.3598 0.4007 0.3532 0.1279 0.3157 0.3052 0.2841 0.2484 0.2484
0.2387 0.2342 0.2291 0.1950 0.1871 0.1614 0.1669 0.1669 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.09893622
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -400976.32017214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30716505
PAW double counting = 61359.74389390 -59738.35174371
entropy T*S EENTRO = 0.00141905
eigenvalues EBANDS = -2452.26046318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62221452 eV
energy without entropy = -416.62363357 energy(sigma->0) = -416.62268753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11565
total energy-change (2. order) :-0.6972627E-01 (-0.4711708E-03)
number of electron 674.0000008 magnetization 0.7162569
augmentation part 200.1626904 magnetization 0.5805275
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.204313 electrons x Angstroem
Tr[quadrupol] -14409.836415
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001221 eV
added-field ion interaction -18.254075 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55488E-01 rms(broyden)= 0.55485E-01
rms(prec ) = 0.71245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3908
23.3483 5.6046 2.4651 2.4651 1.7787 1.7787 1.6633 1.4951 1.4951 1.1473
0.9550 0.9550 0.7045 0.7045 0.7441 0.7441 0.5786 0.5786 0.6092 0.6092
0.5054 0.3598 0.3598 0.3582 0.3582 0.1279 0.3101 0.3101 0.2742 0.2492
0.2451 0.2393 0.2341 0.2290 0.1950 0.1871 0.1614 0.1669 0.1669 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.39692943
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -400944.44838367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16943950
PAW double counting = 61366.99174808 -59745.65882794
entropy T*S EENTRO = 0.00114120
eigenvalues EBANDS = -2480.30273769
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69194079 eV
energy without entropy = -416.69308199 energy(sigma->0) = -416.69232119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10687
total energy-change (2. order) :-0.1657672E-01 (-0.1652604E-03)
number of electron 674.0000008 magnetization 0.3874506
augmentation part 200.1710794 magnetization 0.2808625
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.139863 electrons x Angstroem
Tr[quadrupol] -14409.390701
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000572 eV
added-field ion interaction -7.070955 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38091E-01 rms(broyden)= 0.38089E-01
rms(prec ) = 0.44590E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4075
23.6001 6.4943 2.5669 2.5669 1.7772 1.7772 1.7808 1.4609 1.4609 1.2306
0.9765 0.9765 0.7048 0.7048 0.7488 0.7488 0.7282 0.5786 0.5786 0.5989
0.5406 0.3598 0.3598 0.4164 0.3686 0.1279 0.3410 0.3086 0.3086 0.2742
0.2489 0.2434 0.2392 0.2340 0.2291 0.1950 0.1871 0.1614 0.1669 0.1669
0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.58069812
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -400928.69543876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12573355
PAW double counting = 61369.00132537 -59747.69910860
entropy T*S EENTRO = 0.00120754
eigenvalues EBANDS = -2507.18168503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.70851751 eV
energy without entropy = -416.70972505 energy(sigma->0) = -416.70892002
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.9371500E-01 (-0.1808576E-03)
number of electron 674.0000008 magnetization 0.2198651
augmentation part 200.1779952 magnetization 0.1736549
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.134534 electrons x Angstroem
Tr[quadrupol] -14408.508255
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000529 eV
added-field ion interaction -11.216904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57894E-01 rms(broyden)= 0.57893E-01
rms(prec ) = 0.77944E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4153
23.6115 6.9405 2.6539 2.6539 1.7796 1.7796 1.8633 1.5239 1.5239 1.0301
1.0301 1.0879 1.0879 0.7054 0.7054 0.7569 0.7569 0.5791 0.5791 0.6125
0.6125 0.5439 0.3598 0.3598 0.3889 0.3523 0.1279 0.3257 0.3009 0.3009
0.2698 0.2495 0.2426 0.2395 0.2339 0.2291 0.1950 0.1871 0.1614 0.1669
0.1669 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.43479215
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -400916.82024828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.01706056
PAW double counting = 61368.86291572 -59747.58534538
entropy T*S EENTRO = 0.00098209
eigenvalues EBANDS = -2514.87113965
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80223251 eV
energy without entropy = -416.80321460 energy(sigma->0) = -416.80255988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11007
total energy-change (2. order) :-0.5998656E-01 (-0.1477892E-03)
number of electron 674.0000008 magnetization 0.0817635
augmentation part 200.1764515 magnetization 0.0671022
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.100585 electrons x Angstroem
Tr[quadrupol] -14408.465369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000296 eV
added-field ion interaction -5.085213 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23692E-01 rms(broyden)= 0.23688E-01
rms(prec ) = 0.26285E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4469
23.6593 8.4287 2.7094 2.7094 1.9388 1.7694 1.7694 1.7365 1.7365 1.1259
1.1259 1.0396 1.0396 0.7051 0.7051 0.7820 0.7820 0.6561 0.6561 0.5799
0.5799 0.5310 0.3598 0.3598 0.4355 0.3782 0.3530 0.1279 0.3229 0.3015
0.3015 0.2700 0.2495 0.2427 0.2395 0.2339 0.2291 0.1950 0.1871 0.1614
0.1669 0.1669 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.56671668
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -400913.45109919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.97040511
PAW double counting = 61371.28056281 -59750.01711912
entropy T*S EENTRO = 0.00102380
eigenvalues EBANDS = -2524.37145945
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.86221908 eV
energy without entropy = -416.86324287 energy(sigma->0) = -416.86256034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11912
total energy-change (2. order) :-0.1027058E+00 (-0.2820448E-03)
number of electron 674.0000008 magnetization -0.0760021
augmentation part 200.1757869 magnetization -0.0704047
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.093769 electrons x Angstroem
Tr[quadrupol] -14407.684353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000257 eV
added-field ion interaction -7.258544 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43190E-01 rms(broyden)= 0.43188E-01
rms(prec ) = 0.57309E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4740
23.9265 9.5145 2.8535 2.8535 1.7641 1.7641 1.9578 1.8602 1.8602 1.2492
1.2492 0.9714 0.9714 0.7050 0.7050 0.7891 0.7891 0.7416 0.7416 0.5789
0.5789 0.5493 0.5493 0.3598 0.3598 0.3877 0.3609 0.1279 0.3214 0.3166
0.3031 0.2855 0.2684 0.2497 0.2428 0.2395 0.2339 0.2291 0.1950 0.1871
0.1614 0.1669 0.1669 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.39342379
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -400903.40015043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.86269758
PAW double counting = 61376.41213271 -59755.17986339
entropy T*S EENTRO = 0.00070613
eigenvalues EBANDS = -2532.21262152
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96492484 eV
energy without entropy = -416.96563097 energy(sigma->0) = -416.96516022
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11097
total energy-change (2. order) :-0.2797205E-01 (-0.9736957E-04)
number of electron 674.0000008 magnetization -0.2169489
augmentation part 200.1723663 magnetization -0.1808535
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.107180 electrons x Angstroem
Tr[quadrupol] -14407.610277
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000336 eV
added-field ion interaction -9.575873 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29819E-01 rms(broyden)= 0.29818E-01
rms(prec ) = 0.38763E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4739
24.2542 8.2898 2.4845 2.4845 1.9251 1.9251 1.4566 1.4566 1.3319 1.3319
0.8390 0.8390 0.8353 0.8353 0.6441 0.6441 0.6449 0.6449 0.5313 0.5034
0.1085 0.3935 0.3935 0.3484 0.1623 0.1689 0.1661 0.1672 0.1947 0.1870
0.3317 0.3132 0.3132 0.2861 0.2861 0.2737 0.2289 0.2483 0.2411 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.07601644
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -400905.42604854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.85367993
PAW double counting = 61375.50012504 -59754.25962930
entropy T*S EENTRO = 0.00082592
eigenvalues EBANDS = -2527.89661666
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99289688 eV
energy without entropy = -416.99372280 energy(sigma->0) = -416.99317219
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11877
total energy-change (2. order) : 0.4047436E-01 (-0.1577872E-03)
number of electron 674.0000008 magnetization -0.1687235
augmentation part 200.1624608 magnetization -0.0986510
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.147766 electrons x Angstroem
Tr[quadrupol] -14408.104158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000639 eV
added-field ion interaction -14.083646 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16550E-01 rms(broyden)= 0.16549E-01
rms(prec ) = 0.18377E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4663
24.1663 8.9273 2.5413 2.2482 1.9099 1.9099 1.5190 1.5190 1.4741 1.4741
0.7941 0.7941 0.8655 0.8655 0.6852 0.6852 0.6511 0.6511 0.5185 0.5185
0.1067 0.4339 0.3858 0.3858 0.1623 0.1689 0.1661 0.1673 0.1870 0.1945
0.3317 0.3186 0.3186 0.2945 0.2945 0.2721 0.2285 0.2499 0.2480 0.2415
0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.56794059
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -400919.45908283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.93267506
PAW double counting = 61369.84866456 -59748.56871759
entropy T*S EENTRO = 0.00115089
eigenvalues EBANDS = -2509.43380349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95242252 eV
energy without entropy = -416.95357341 energy(sigma->0) = -416.95280615
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10496
total energy-change (2. order) :-0.1608479E-01 (-0.3077026E-04)
number of electron 674.0000008 magnetization -0.0936055
augmentation part 200.1589522 magnetization -0.0364631
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.155757 electrons x Angstroem
Tr[quadrupol] -14408.107397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000710 eV
added-field ion interaction -15.310035 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12470E-01 rms(broyden)= 0.12469E-01
rms(prec ) = 0.13913E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4539
24.0607 9.1020 2.6498 1.8832 1.8832 2.1249 1.5882 1.5882 1.5414 1.5414
0.7926 0.7926 0.8696 0.8696 0.7533 0.7533 0.5565 0.5565 0.6337 0.6337
0.5294 0.1028 0.3938 0.3938 0.3644 0.1622 0.1661 0.1689 0.1674 0.1946
0.1870 0.3377 0.3249 0.3191 0.3031 0.2750 0.2750 0.2630 0.2293 0.2481
0.2410 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.34148041
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -400921.20927608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.92173358
PAW double counting = 61369.42047922 -59748.12843806
entropy T*S EENTRO = 0.00122411
eigenvalues EBANDS = -2506.47446078
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96850731 eV
energy without entropy = -416.96973143 energy(sigma->0) = -416.96891535
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10830
total energy-change (2. order) :-0.1258935E-01 (-0.3017459E-04)
number of electron 674.0000008 magnetization -0.0225098
augmentation part 200.1551331 magnetization 0.0161164
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.165004 electrons x Angstroem
Tr[quadrupol] -14408.150038
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000797 eV
added-field ion interaction -16.218955 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10855E-01 rms(broyden)= 0.10854E-01
rms(prec ) = 0.13714E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4599
24.0000 9.5041 2.7708 2.2316 1.8818 1.8818 1.8129 1.8129 1.4725 1.4725
0.8275 0.8275 0.9626 0.9626 0.8101 0.8101 0.5973 0.5973 0.6281 0.6281
0.5543 0.4427 0.1028 0.3856 0.3856 0.1622 0.1689 0.1661 0.1673 0.1946
0.1870 0.3312 0.3312 0.3312 0.3065 0.3065 0.2795 0.2724 0.2291 0.2483
0.2452 0.2422 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.43247428
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -400923.65754913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.91595961
PAW double counting = 61369.02578574 -59747.72391077
entropy T*S EENTRO = 0.00119177
eigenvalues EBANDS = -2503.13379846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98109666 eV
energy without entropy = -416.98228843 energy(sigma->0) = -416.98149392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11715
total energy-change (2. order) :-0.2899065E-01 (-0.4402205E-04)
number of electron 674.0000008 magnetization 0.0106740
augmentation part 200.1522155 magnetization 0.0282842
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.176661 electrons x Angstroem
Tr[quadrupol] -14408.209355
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000913 eV
added-field ion interaction -16.837656 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89886E-02 rms(broyden)= 0.89878E-02
rms(prec ) = 0.12467E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4733
23.9352 10.2632 2.8449 2.2899 1.8848 1.8848 1.9600 1.9600 1.4327 1.4327
1.1219 1.1219 0.8314 0.8314 0.8321 0.8321 0.6223 0.6223 0.6559 0.6559
0.5668 0.5668 0.1030 0.3979 0.3892 0.3892 0.1622 0.1689 0.1662 0.1673
0.1870 0.1947 0.3354 0.3255 0.3255 0.3032 0.3032 0.2801 0.2723 0.2290
0.2482 0.2449 0.2416 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.81365652
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -400926.57002353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.89551534
PAW double counting = 61368.27939515 -59746.97211614
entropy T*S EENTRO = 0.00117932
eigenvalues EBANDS = -2499.61644427
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01008731 eV
energy without entropy = -417.01126664 energy(sigma->0) = -417.01048042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10763
total energy-change (2. order) :-0.2149482E-01 (-0.1888092E-04)
number of electron 674.0000008 magnetization 0.0287438
augmentation part 200.1514471 magnetization 0.0347253
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.182696 electrons x Angstroem
Tr[quadrupol] -14408.225351
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000976 eV
added-field ion interaction -16.867796 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83966E-02 rms(broyden)= 0.83963E-02
rms(prec ) = 0.11783E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3006
16.3909 9.3300 2.5584 2.5584 1.8845 1.8845 1.4694 1.4201 1.4201 1.2637
1.0650 0.7853 0.7853 0.7027 0.7027 0.6373 0.5844 0.5844 0.5049 0.0871
0.4324 0.3916 0.3693 0.1611 0.1873 0.1669 0.1669 0.1688 0.3337 0.3337
0.3240 0.3228 0.2233 0.2286 0.2412 0.2453 0.2470 0.2960 0.2912 0.2736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.78345246
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -400927.51879779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.87767334
PAW double counting = 61367.30392395 -59745.99107035
entropy T*S EENTRO = 0.00119865
eigenvalues EBANDS = -2498.64671268
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03158213 eV
energy without entropy = -417.03278078 energy(sigma->0) = -417.03198168
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8929
total energy-change (2. order) :-0.8007855E-02 (-0.7002419E-05)
number of electron 674.0000008 magnetization -0.0176328
augmentation part 200.1520313 magnetization -0.0182385
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.182912 electrons x Angstroem
Tr[quadrupol] -14408.227156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000979 eV
added-field ion interaction -16.341997 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45450E-02 rms(broyden)= 0.45447E-02
rms(prec ) = 0.63812E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3186
16.9811 9.4149 2.6048 2.6048 1.8965 1.8965 1.8461 1.5584 1.5584 1.2118
1.2118 0.8371 0.8371 0.6424 0.6424 0.6607 0.5825 0.5825 0.5486 0.5167
0.0868 0.3952 0.3859 0.3755 0.3309 0.3309 0.1873 0.1611 0.1669 0.1669
0.1688 0.3235 0.3101 0.3058 0.2228 0.2285 0.2411 0.2450 0.2467 0.2746
0.2736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.30924950
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -400927.22243668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.86985820
PAW double counting = 61366.51544725 -59745.19683385
entropy T*S EENTRO = 0.00117647
eigenvalues EBANDS = -2499.47480116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03958998 eV
energy without entropy = -417.04076645 energy(sigma->0) = -417.03998214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7952
total energy-change (2. order) :-0.2343433E-02 (-0.4005075E-05)
number of electron 674.0000008 magnetization -0.0455159
augmentation part 200.1536265 magnetization -0.0375600
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.185502 electrons x Angstroem
Tr[quadrupol] -14408.274522
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001007 eV
added-field ion interaction -16.019892 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34305E-02 rms(broyden)= 0.34303E-02
rms(prec ) = 0.45201E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3280
17.5252 9.4227 2.8131 2.5421 1.8793 1.8793 2.0475 1.6777 1.6777 1.2418
1.2418 0.8873 0.8873 0.6228 0.6228 0.6702 0.6223 0.5808 0.5808 0.5019
0.0873 0.4148 0.4148 0.3813 0.3791 0.1611 0.1669 0.1669 0.1688 0.1873
0.3303 0.3303 0.3210 0.3099 0.3021 0.2234 0.2285 0.2414 0.2484 0.2449
0.2683 0.2736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.63132644
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -400927.49119687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.86654955
PAW double counting = 61365.43475943 -59744.11456164
entropy T*S EENTRO = 0.00120807
eigenvalues EBANDS = -2499.52876868
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04193342 eV
energy without entropy = -417.04314148 energy(sigma->0) = -417.04233611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7590
total energy-change (2. order) :-0.1211981E-02 (-0.2825073E-05)
number of electron 674.0000008 magnetization -0.0346657
augmentation part 200.1546092 magnetization -0.0217372
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.189619 electrons x Angstroem
Tr[quadrupol] -14408.315180
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001052 eV
added-field ion interaction -16.375441 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34894E-02 rms(broyden)= 0.34892E-02
rms(prec ) = 0.41884E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3189
17.4843 9.4571 2.9983 2.5373 1.8971 1.8971 2.1845 1.6515 1.6515 1.2336
1.2336 0.8750 0.8750 0.7830 0.6515 0.6515 0.6570 0.5823 0.5823 0.5848
0.5140 0.0843 0.3973 0.3809 0.3809 0.3373 0.3373 0.1611 0.1669 0.1669
0.1688 0.1872 0.3223 0.3223 0.2988 0.2988 0.2215 0.2285 0.2734 0.2626
0.2412 0.2452 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.27573213
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -400928.29229471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.86605305
PAW double counting = 61364.64136899 -59743.31922094
entropy T*S EENTRO = 0.00121948
eigenvalues EBANDS = -2498.37475369
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04314540 eV
energy without entropy = -417.04436488 energy(sigma->0) = -417.04355189
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6936
total energy-change (2. order) :-0.5197589E-03 (-0.1532861E-05)
number of electron 674.0000008 magnetization -0.0123135
augmentation part 200.1542793 magnetization -0.0022967
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.193623 electrons x Angstroem
Tr[quadrupol] -14408.358607
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001097 eV
added-field ion interaction -16.721262 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29576E-02 rms(broyden)= 0.29574E-02
rms(prec ) = 0.38853E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3145
17.3502 9.6393 3.1707 2.5331 1.9073 1.9073 2.2554 1.6283 1.6283 1.4438
1.2027 1.2027 0.7931 0.7931 0.6625 0.6625 0.6547 0.6122 0.5706 0.5706
0.4982 0.0814 0.4289 0.4036 0.4036 0.3771 0.1612 0.1872 0.1669 0.1669
0.1688 0.3393 0.3393 0.3214 0.3164 0.3049 0.2211 0.2800 0.2729 0.2285
0.2521 0.2413 0.2454 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.92986643
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -400929.37696076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.86790446
PAW double counting = 61364.56272958 -59743.23885904
entropy T*S EENTRO = 0.00122187
eigenvalues EBANDS = -2496.94831798
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04366516 eV
energy without entropy = -417.04488702 energy(sigma->0) = -417.04407245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6726
total energy-change (2. order) :-0.3519135E-03 (-0.1118568E-05)
number of electron 674.0000008 magnetization 0.0044111
augmentation part 200.1536575 magnetization 0.0092278
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.195810 electrons x Angstroem
Tr[quadrupol] -14408.417887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001122 eV
added-field ion interaction -16.325890 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17994E-02 rms(broyden)= 0.17991E-02
rms(prec ) = 0.25682E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2174
12.6723 8.3951 2.6696 1.6906 1.6906 2.3847 2.1645 1.9222 1.9222 1.1538
1.1538 0.7687 0.7687 0.6906 0.6906 0.6291 0.6291 0.0477 0.5908 0.5272
0.5272 0.3977 0.3798 0.1878 0.1616 0.1668 0.1668 0.1687 0.3479 0.3320
0.3320 0.3081 0.3081 0.2716 0.2760 0.2290 0.2395 0.2418 0.2458 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.32521385
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -400930.20064521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.87007845
PAW double counting = 61364.78463565 -59743.45973508
entropy T*S EENTRO = 0.00121918
eigenvalues EBANDS = -2496.52353420
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04401707 eV
energy without entropy = -417.04523625 energy(sigma->0) = -417.04442346
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6834
total energy-change (2. order) :-0.6070037E-03 (-0.1098820E-05)
number of electron 674.0000008 magnetization 0.0036526
augmentation part 200.1533341 magnetization 0.0043380
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.197529 electrons x Angstroem
Tr[quadrupol] -14408.443204
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001141 eV
added-field ion interaction -16.469211 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73239E-03 rms(broyden)= 0.73169E-03
rms(prec ) = 0.94747E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2181
12.8080 8.4639 2.7526 1.6923 1.6923 2.3161 2.2005 2.2005 1.9866 1.1567
1.1567 0.7762 0.7762 0.8032 0.0484 0.7225 0.6299 0.6299 0.5861 0.5429
0.5429 0.4752 0.3948 0.1878 0.1616 0.1668 0.1668 0.1686 0.3656 0.3460
0.3366 0.3279 0.3073 0.3073 0.2287 0.2716 0.2738 0.2396 0.2418 0.2456
0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.18187323
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -400930.83857834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.87175064
PAW double counting = 61364.97884847 -59743.65368916
entropy T*S EENTRO = 0.00122476
eigenvalues EBANDS = -2495.74480396
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04462407 eV
energy without entropy = -417.04584883 energy(sigma->0) = -417.04503233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5775
total energy-change (2. order) :-0.2771649E-03 (-0.4551962E-06)
number of electron 674.0000008 magnetization 0.0003729
augmentation part 200.1534917 magnetization 0.0008888
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.198791 electrons x Angstroem
Tr[quadrupol] -14408.493122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001156 eV
added-field ion interaction -15.981352 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48385E-03 rms(broyden)= 0.48297E-03
rms(prec ) = 0.55855E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2236
13.1849 8.4389 2.6730 2.5905 2.5905 2.2215 1.6962 1.6962 1.7154 1.2015
1.2015 1.0476 0.7696 0.7696 0.7105 0.6194 0.6194 0.6114 0.5892 0.5892
0.0491 0.4944 0.3956 0.3816 0.1878 0.1616 0.1668 0.1668 0.1686 0.3453
0.3453 0.3302 0.3079 0.3079 0.3022 0.2724 0.2707 0.2288 0.2395 0.2457
0.2418 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.66971689
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -400931.24264207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.87231843
PAW double counting = 61364.96136385 -59743.63687084
entropy T*S EENTRO = 0.00122467
eigenvalues EBANDS = -2495.82876245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04490124 eV
energy without entropy = -417.04612591 energy(sigma->0) = -417.04530946
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4336
total energy-change (2. order) :-0.1715723E-03 (-0.2024666E-06)
number of electron 674.0000008 magnetization 0.0029717
augmentation part 200.1535952 magnetization 0.0038498
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.199760 electrons x Angstroem
Tr[quadrupol] -14408.504090
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001167 eV
added-field ion interaction -16.059219 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57250E-03 rms(broyden)= 0.57182E-03
rms(prec ) = 0.72783E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2232
13.2644 8.7638 3.0249 2.4827 2.4827 2.2955 1.6876 1.6876 1.5618 1.5618
1.0651 1.0651 0.7685 0.7685 0.8355 0.6526 0.6214 0.6214 0.5928 0.5928
0.0501 0.4917 0.4432 0.3973 0.1878 0.1616 0.1668 0.1668 0.1686 0.3463
0.3463 0.3318 0.3215 0.3053 0.3053 0.2720 0.2738 0.2738 0.2291 0.2315
0.2456 0.2419 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.59183874
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -400931.45401174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.87223270
PAW double counting = 61364.91662657 -59743.59278585
entropy T*S EENTRO = 0.00122126
eigenvalues EBANDS = -2495.53894478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04507281 eV
energy without entropy = -417.04629407 energy(sigma->0) = -417.04547990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3636
total energy-change (2. order) :-0.1074781E-03 (-0.1082939E-06)
number of electron 674.0000008 magnetization 0.0027493
augmentation part 200.1535592 magnetization 0.0029187
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.200526 electrons x Angstroem
Tr[quadrupol] -14408.513998
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001176 eV
added-field ion interaction -16.120850 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38361E-03 rms(broyden)= 0.38259E-03
rms(prec ) = 0.50212E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2324
13.3446 8.8367 2.9498 2.9498 2.5753 1.6793 1.6793 2.1442 1.7867 1.7867
1.0318 1.0318 1.0663 0.7712 0.7712 0.7407 0.6141 0.6141 0.5963 0.5963
0.5791 0.0499 0.4536 0.4233 0.3970 0.1616 0.1668 0.1668 0.1687 0.1876
0.1967 0.3515 0.3399 0.3191 0.3347 0.3100 0.3019 0.2287 0.2717 0.2729
0.2494 0.2453 0.2418 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.53019900
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -400931.68057910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.87254486
PAW double counting = 61364.93535135 -59743.61194588
entropy T*S EENTRO = 0.00122089
eigenvalues EBANDS = -2495.25072169
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04518029 eV
energy without entropy = -417.04640118 energy(sigma->0) = -417.04558725
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4931
total energy-change (2. order) :-0.1412801E-03 (-0.2653777E-06)
number of electron 674.0000008 magnetization 0.0001305
augmentation part 200.1535272 magnetization 0.0000629
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.201583 electrons x Angstroem
Tr[quadrupol] -14408.525715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001189 eV
added-field ion interaction -16.205809 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60541E-03 rms(broyden)= 0.60476E-03
rms(prec ) = 0.85129E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0971
11.4210 3.5256 3.5256 2.6426 2.2409 1.3758 1.3758 1.7841 1.7841 1.2763
1.1107 1.1107 0.8510 0.8052 0.8052 0.6996 0.6037 0.6037 0.0469 0.5175
0.5175 0.4864 0.4104 0.3880 0.1614 0.1720 0.1667 0.1685 0.1812 0.3534
0.3319 0.3213 0.3049 0.3001 0.2284 0.2423 0.2428 0.2656 0.2600 0.2737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.44522722
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -400931.94551777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.87273359
PAW double counting = 61364.92644968 -59743.60329193
entropy T*S EENTRO = 0.00121927
eigenvalues EBANDS = -2494.90089192
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04532157 eV
energy without entropy = -417.04654084 energy(sigma->0) = -417.04572799
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3912
total energy-change (2. order) :-0.7572700E-04 (-0.1303629E-06)
number of electron 674.0000008 magnetization -0.0004862
augmentation part 200.1535568 magnetization -0.0000915
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.202133 electrons x Angstroem
Tr[quadrupol] -14408.534279
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001195 eV
added-field ion interaction -16.250014 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30595E-03 rms(broyden)= 0.30469E-03
rms(prec ) = 0.43023E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0989
11.4278 3.6289 3.6289 2.7473 2.3692 1.4265 1.4265 1.8135 1.8135 1.1378
1.1378 1.1495 0.8133 0.8133 0.8854 0.8196 0.6075 0.6075 0.0469 0.5408
0.4920 0.4920 0.4840 0.3937 0.3848 0.1613 0.1720 0.1667 0.1685 0.1835
0.3507 0.3321 0.3154 0.3056 0.2981 0.2284 0.2421 0.2429 0.2656 0.2600
0.2734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.40101661
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -400932.10237551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.87283045
PAW double counting = 61364.89701464 -59743.57399694
entropy T*S EENTRO = 0.00122283
eigenvalues EBANDS = -2494.69985966
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04539730 eV
energy without entropy = -417.04662013 energy(sigma->0) = -417.04580491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3352
total energy-change (2. order) :-0.4357793E-04 (-0.5531714E-07)
number of electron 674.0000008 magnetization -0.0008985
augmentation part 200.1535743 magnetization -0.0004662
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.201916 electrons x Angstroem
Tr[quadrupol] -14408.908096
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001193 eV
added-field ion interaction -9.003280 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27286E-03 rms(broyden)= 0.27139E-03
rms(prec ) = 0.37708E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1032
11.4586 3.9854 3.4610 2.9353 2.3672 1.9162 1.4214 1.4214 1.6724 1.2500
1.2500 1.0556 1.0556 0.8364 0.8054 0.8054 0.0389 0.6820 0.6072 0.6072
0.5340 0.5340 0.4886 0.4217 0.3834 0.3834 0.1611 0.1721 0.1667 0.1685
0.1809 0.3494 0.2283 0.3259 0.3177 0.3031 0.2992 0.2421 0.2429 0.2603
0.2652 0.2736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.64775236
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -400932.22477674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.87303407
PAW double counting = 61364.88970885 -59743.56674598
entropy T*S EENTRO = 0.00122509
eigenvalues EBANDS = -2501.82438881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04544087 eV
energy without entropy = -417.04666596 energy(sigma->0) = -417.04584924
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2783
total energy-change (2. order) :-0.3963863E-04 (-0.2076761E-07)
number of electron 674.0000008 magnetization -0.0002338
augmentation part 200.1535771 magnetization 0.0002110
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.202293 electrons x Angstroem
Tr[quadrupol] -14409.065645
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001197 eV
added-field ion interaction -6.002232 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23562E-03 rms(broyden)= 0.23397E-03
rms(prec ) = 0.30737E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1082
11.4536 4.5534 3.3653 2.8562 2.4214 2.0115 1.4212 1.4212 1.4615 1.4615
1.2193 1.2193 1.1734 0.8681 0.7861 0.7861 0.8128 0.6191 0.6191 0.0329
0.5258 0.5258 0.4613 0.4613 0.4234 0.3826 0.3749 0.1612 0.1720 0.1667
0.1685 0.1811 0.3422 0.3181 0.3165 0.2996 0.2985 0.2282 0.2731 0.2642
0.2603 0.2423 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.64879577
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -400932.28718911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.87311835
PAW double counting = 61364.87769523 -59743.55484950
entropy T*S EENTRO = 0.00122229
eigenvalues EBANDS = -2504.76302383
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04548051 eV
energy without entropy = -417.04670281 energy(sigma->0) = -417.04588794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2862
total energy-change (2. order) :-0.2605455E-04 (-0.2320278E-07)
number of electron 674.0000008 magnetization -0.0004372
augmentation part 200.1535549 magnetization -0.0001998
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.202800 electrons x Angstroem
Tr[quadrupol] -14409.131354
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001203 eV
added-field ion interaction -4.807131 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57062E-03 rms(broyden)= 0.56994E-03
rms(prec ) = 0.82343E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1200
11.4592 5.3267 3.2605 2.8108 2.8108 2.0562 1.3543 1.3543 1.5844 1.5844
1.2230 1.2230 1.1409 0.8843 0.8843 0.7771 0.7771 0.0186 0.6221 0.6221
0.5848 0.5358 0.5358 0.5028 0.4325 0.3881 0.3787 0.1610 0.1702 0.1669
0.1683 0.1793 0.1957 0.3474 0.3191 0.3191 0.2290 0.3025 0.2981 0.2429
0.2480 0.2731 0.2646 0.2608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.84389119
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -400932.35192583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.87322469
PAW double counting = 61364.86921891 -59743.54635143
entropy T*S EENTRO = 0.00122145
eigenvalues EBANDS = -2505.89353583
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04550657 eV
energy without entropy = -417.04672801 energy(sigma->0) = -417.04591372
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2635
total energy-change (2. order) :-0.1521208E-04 (-0.1672742E-07)
number of electron 674.0000008 magnetization 0.0000850
augmentation part 200.1535423 magnetization 0.0003395
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.203160 electrons x Angstroem
Tr[quadrupol] -14409.135210
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001207 eV
added-field ion interaction -4.815651 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60785E-03 rms(broyden)= 0.60722E-03
rms(prec ) = 0.89028E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1440
11.4683 5.7571 3.0434 2.5113 2.5113 1.8783 1.6485 1.6485 1.5979 1.1778
1.1778 0.9841 0.8375 0.0115 0.7848 0.6976 0.6242 0.5877 0.5877 0.5685
0.4655 0.4203 0.1643 0.1672 0.1710 0.1834 0.1774 0.3836 0.3544 0.3544
0.3446 0.2281 0.3215 0.3106 0.3001 0.2427 0.2494 0.2825 0.2721 0.2621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.83536649
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -400932.40995894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.87328306
PAW double counting = 61364.85733807 -59743.53446962
entropy T*S EENTRO = 0.00122022
eigenvalues EBANDS = -2505.82705135
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04552178 eV
energy without entropy = -417.04674200 energy(sigma->0) = -417.04592852
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2604
total energy-change (2. order) : 0.3591413E-06 (-0.1379328E-07)
number of electron 674.0000008 magnetization 0.0000850
augmentation part 200.1535423 magnetization 0.0003395
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.203382 electrons x Angstroem
Tr[quadrupol] -14409.108313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001210 eV
added-field ion interaction -5.427737 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.22327799
Ewald energy TEWEN = 350995.20811698
-Hartree energ DENC = -400932.47399537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.87338804
PAW double counting = 61364.85625667 -59743.53336617
entropy T*S EENTRO = 0.00122184
eigenvalues EBANDS = -2505.15105470
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04552142 eV
energy without entropy = -417.04674326 energy(sigma->0) = -417.04592870
--------------------------------------------------------------------------------------------------------
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 -73.7970 2 -73.7951 3 -73.8012 4 -73.7882 5 -73.7953
6 -73.7733 7 -73.7927 8 -73.7907 9 -73.7828 10 -73.7901
11 -73.7932 12 -73.7949 13 -73.7800 14 -73.7900 15 -73.7908
16 -73.7747 17 -74.3182 18 -74.3100 19 -74.3212 20 -74.3104
21 -74.3134 22 -74.3130 23 -74.3077 24 -74.2932 25 -74.3163
26 -74.3214 27 -74.3091 28 -74.3007 29 -74.3263 30 -74.3220
31 -74.2909 32 -74.3246 33 -74.3289 34 -74.3030 35 -74.3452
36 -74.3198 37 -74.3093 38 -74.3184 39 -74.3150 40 -74.3167
41 -74.3144 42 -74.3307 43 -74.3234 44 -74.3119 45 -74.3070
46 -74.3185 47 -74.3210 48 -74.3081 49 -73.9320 50 -73.7773
51 -74.0107 52 -73.7901 53 -73.8016 54 -73.8180 55 -73.8030
56 -73.8281 57 -73.7869 58 -73.7992 59 -73.8135 60 -73.8161
61 -73.8326 62 -73.7945 63 -73.8372 64 -73.8285 65 -41.0658
66 -40.3010 67 -39.5493 68 -40.2243 69 -77.7005 70 -76.7307
71 -75.8834 72 -77.0405 73 -95.0212
E-fermi : -0.1461 XC(G=0): -5.1574 alpha+bet : -5.3919
Fermi energy: -0.1461233554
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5989 1.00000
2 -22.0313 1.00000
3 -21.0057 1.00000
4 -19.7162 1.00000
5 -10.9310 1.00000
6 -9.7513 1.00000
7 -9.4787 1.00000
8 -9.1825 1.00000
9 -8.3892 1.00000
10 -7.9232 1.00000
11 -7.9138 1.00000
12 -7.9116 1.00000
13 -7.9083 1.00000
14 -7.9070 1.00000
15 -7.9020 1.00000
16 -7.4072 1.00000
17 -7.2670 1.00000
18 -7.2214 1.00000
19 -6.9907 1.00000
20 -6.9824 1.00000
21 -6.9772 1.00000
22 -6.8712 1.00000
23 -6.8422 1.00000
24 -6.8364 1.00000
25 -6.8350 1.00000
26 -6.8280 1.00000
27 -6.8233 1.00000
28 -6.8164 1.00000
29 -6.8139 1.00000
30 -6.8105 1.00000
31 -6.7753 1.00000
32 -6.6636 1.00000
33 -6.5576 1.00000
34 -6.3795 1.00000
35 -6.3743 1.00000
36 -6.3711 1.00000
37 -6.0890 1.00000
38 -6.0795 1.00000
39 -6.0756 1.00000
40 -6.0729 1.00000
41 -6.0700 1.00000
42 -6.0683 1.00000
43 -6.0669 1.00000
44 -6.0658 1.00000
45 -6.0644 1.00000
46 -6.0642 1.00000
47 -6.0619 1.00000
48 -6.0612 1.00000
49 -6.0587 1.00000
50 -6.0568 1.00000
51 -6.0539 1.00000
52 -5.9702 1.00000
53 -5.9655 1.00000
54 -5.9640 1.00000
55 -5.9205 1.00000
56 -5.9165 1.00000
57 -5.9083 1.00000
58 -5.9013 1.00000
59 -5.9004 1.00000
60 -5.8980 1.00000
61 -5.7502 1.00000
62 -5.7226 1.00000
63 -5.7124 1.00000
64 -5.7098 1.00000
65 -5.7061 1.00000
66 -5.7035 1.00000
67 -5.6004 1.00000
68 -5.5874 1.00000
69 -5.5842 1.00000
70 -5.5825 1.00000
71 -5.5801 1.00000
72 -5.5788 1.00000
73 -5.4614 1.00000
74 -5.2416 1.00000
75 -5.2358 1.00000
76 -5.2344 1.00000
77 -5.2314 1.00000
78 -5.2294 1.00000
79 -5.2265 1.00000
80 -5.1473 1.00000
81 -5.1385 1.00000
82 -5.1350 1.00000
83 -5.1058 1.00000
84 -5.0737 1.00000
85 -5.0722 1.00000
86 -5.0699 1.00000
87 -5.0674 1.00000
88 -5.0377 1.00000
89 -5.0370 1.00000
90 -5.0317 1.00000
91 -5.0298 1.00000
92 -5.0258 1.00000
93 -5.0232 1.00000
94 -5.0156 1.00000
95 -4.7754 1.00000
96 -4.6417 1.00000
97 -4.6246 1.00000
98 -4.6214 1.00000
99 -4.6148 1.00000
100 -4.6112 1.00000
101 -4.5970 1.00000
102 -4.5769 1.00000
103 -4.5745 1.00000
104 -4.5717 1.00000
105 -4.5660 1.00000
106 -4.5628 1.00000
107 -4.5589 1.00000
108 -4.5577 1.00000
109 -4.5561 1.00000
110 -4.5523 1.00000
111 -4.5487 1.00000
112 -4.5416 1.00000
113 -4.4974 1.00000
114 -4.4305 1.00000
115 -4.4287 1.00000
116 -4.4269 1.00000
117 -4.4215 1.00000
118 -4.4172 1.00000
119 -4.3804 1.00000
120 -4.2406 1.00000
121 -4.1482 1.00000
122 -4.1444 1.00000
123 -4.1416 1.00000
124 -4.1326 1.00000
125 -4.1298 1.00000
126 -4.1277 1.00000
127 -4.1256 1.00000
128 -4.1229 1.00000
129 -4.0564 1.00000
130 -4.0532 1.00000
131 -4.0466 1.00000
132 -4.0104 1.00000
133 -4.0038 1.00000
134 -3.9844 1.00000
135 -3.9780 1.00000
136 -3.9760 1.00000
137 -3.9724 1.00000
138 -3.9697 1.00000
139 -3.9112 1.00000
140 -3.8440 1.00000
141 -3.8373 1.00000
142 -3.8294 1.00000
143 -3.8281 1.00000
144 -3.8256 1.00000
145 -3.8165 1.00000
146 -3.8137 1.00000
147 -3.8116 1.00000
148 -3.7870 1.00000
149 -3.7024 1.00000
150 -3.7006 1.00000
151 -3.6060 1.00000
152 -3.5996 1.00000
153 -3.5965 1.00000
154 -3.5922 1.00000
155 -3.5884 1.00000
156 -3.5826 1.00000
157 -3.5126 1.00000
158 -3.5050 1.00000
159 -3.5010 1.00000
160 -3.3620 1.00000
161 -3.3497 1.00000
162 -3.3479 1.00000
163 -3.3464 1.00000
164 -3.3448 1.00000
165 -3.3360 1.00000
166 -3.2972 1.00000
167 -3.2719 1.00000
168 -3.2595 1.00000
169 -3.2513 1.00000
170 -3.2481 1.00000
171 -3.2356 1.00000
172 -3.2342 1.00000
173 -3.2271 1.00000
174 -3.2241 1.00000
175 -3.1814 1.00000
176 -3.1777 1.00000
177 -3.1601 1.00000
178 -3.1540 1.00000
179 -3.1510 1.00000
180 -3.1490 1.00000
181 -3.1474 1.00000
182 -3.1457 1.00000
183 -3.1443 1.00000
184 -3.1420 1.00000
185 -3.1391 1.00000
186 -3.1370 1.00000
187 -3.1357 1.00000
188 -3.1346 1.00000
189 -3.1335 1.00000
190 -3.1318 1.00000
191 -3.1274 1.00000
192 -3.1254 1.00000
193 -3.1207 1.00000
194 -3.0975 1.00000
195 -3.0360 1.00000
196 -3.0174 1.00000
197 -3.0128 1.00000
198 -3.0089 1.00000
199 -3.0034 1.00000
200 -3.0013 1.00000
201 -2.9906 1.00000
202 -2.9642 1.00000
203 -2.9569 1.00000
204 -2.9472 1.00000
205 -2.9343 1.00000
206 -2.9260 1.00000
207 -2.9111 1.00000
208 -2.8751 1.00000
209 -2.8546 1.00000
210 -2.8536 1.00000
211 -2.8374 1.00000
212 -2.8277 1.00000
213 -2.8230 1.00000
214 -2.8128 1.00000
215 -2.8071 1.00000
216 -2.7911 1.00000
217 -2.6663 1.00000
218 -2.4481 1.00000
219 -2.4429 1.00000
220 -2.4407 1.00000
221 -2.4370 1.00000
222 -2.4364 1.00000
223 -2.4342 1.00000
224 -2.4281 1.00000
225 -2.3771 1.00000
226 -2.3726 1.00000
227 -2.3717 1.00000
228 -2.3689 1.00000
229 -2.3664 1.00000
230 -2.3622 1.00000
231 -2.3191 1.00000
232 -2.3147 1.00000
233 -2.3099 1.00000
234 -2.2584 1.00000
235 -2.2497 1.00000
236 -2.2323 1.00000
237 -2.1741 1.00000
238 -2.1702 1.00000
239 -2.1693 1.00000
240 -2.1618 1.00000
241 -2.1614 1.00000
242 -2.1471 1.00000
243 -2.0857 1.00000
244 -2.0821 1.00000
245 -2.0802 1.00000
246 -2.0778 1.00000
247 -2.0507 1.00000
248 -1.9766 1.00000
249 -1.8042 1.00000
250 -1.7954 1.00000
251 -1.7897 1.00000
252 -1.7732 1.00000
253 -1.7712 1.00000
254 -1.7696 1.00000
255 -1.7352 1.00000
256 -1.7233 1.00000
257 -1.7187 1.00000
258 -1.7031 1.00000
259 -1.6980 1.00000
260 -1.6957 1.00000
261 -1.6924 1.00000
262 -1.6863 1.00000
263 -1.6656 1.00000
264 -1.6634 1.00000
265 -1.6608 1.00000
266 -1.6575 1.00000
267 -1.6546 1.00000
268 -1.6492 1.00000
269 -1.4985 1.00000
270 -1.4946 1.00000
271 -1.4923 1.00000
272 -1.4804 1.00000
273 -1.4715 1.00000
274 -1.4678 1.00000
275 -1.4389 1.00000
276 -1.4326 1.00000
277 -1.4227 1.00000
278 -1.4185 1.00000
279 -1.4067 1.00000
280 -1.3872 1.00000
281 -1.3702 1.00000
282 -1.3680 1.00000
283 -1.3649 1.00000
284 -1.3576 1.00000
285 -1.3383 1.00000
286 -1.3310 1.00000
287 -1.3184 1.00000
288 -1.2198 1.00000
289 -1.2156 1.00000
290 -1.2046 1.00000
291 -1.2012 1.00000
292 -1.1995 1.00000
293 -1.1948 1.00000
294 -1.1843 1.00000
295 -1.1020 1.00000
296 -1.0954 1.00000
297 -1.0904 1.00000
298 -0.9170 1.00000
299 -0.9099 1.00000
300 -0.8709 1.00000
301 -0.7057 1.00000
302 -0.6981 1.00000
303 -0.6862 1.00000
304 -0.6808 1.00000
305 -0.6777 1.00000
306 -0.6754 1.00000
307 -0.6240 1.00000
308 -0.6200 1.00000
309 -0.5811 1.00000
310 -0.4927 1.00000
311 -0.4845 1.00000
312 -0.4804 1.00000
313 -0.4753 1.00000
314 -0.4551 1.00000
315 -0.4184 1.00000
316 -0.3705 1.00000
317 -0.3589 1.00000
318 -0.3137 1.00001
319 -0.2826 1.00039
320 -0.2791 1.00055
321 -0.2754 1.00078
322 -0.1745 0.90470
323 -0.1667 0.81739
324 -0.1218 0.13775
325 -0.1191 0.10869
326 -0.1096 0.02967
327 -0.1076 0.01765
328 -0.1057 0.00780
329 -0.1029 -0.00489
330 -0.1005 -0.01338
331 -0.0986 -0.01911
332 -0.0965 -0.02422
333 -0.0960 -0.02543
334 -0.0898 -0.03378
335 -0.0750 -0.03092
336 -0.0484 -0.00923
337 -0.0467 -0.00830
338 -0.0441 -0.00702
339 0.0900 -0.00000
340 0.1099 -0.00000
341 0.1145 -0.00000
342 0.1196 -0.00000
343 0.1329 -0.00000
344 0.1355 -0.00000
345 0.1359 -0.00000
346 0.1439 -0.00000
347 0.1496 -0.00000
348 0.1526 -0.00000
349 0.1544 -0.00000
350 0.1584 -0.00000
351 0.1612 -0.00000
352 0.1783 -0.00000
353 0.2703 -0.00000
354 0.4210 -0.00000
355 0.4274 -0.00000
356 0.4354 -0.00000
357 0.4689 -0.00000
358 0.4694 -0.00000
359 0.4703 -0.00000
360 0.5170 -0.00000
361 0.6354 -0.00000
362 0.7935 -0.00000
363 0.8033 -0.00000
364 0.8442 -0.00000
365 1.9152 0.00000
366 1.9176 0.00000
367 1.9204 0.00000
368 1.9215 0.00000
369 1.9220 0.00000
370 1.9232 0.00000
371 2.1691 0.00000
372 2.1881 0.00000
373 2.2166 0.00000
374 2.2275 0.00000
375 2.2359 0.00000
376 2.2497 0.00000
377 2.2561 0.00000
378 2.2642 0.00000
379 2.3906 0.00000
380 2.4421 0.00000
381 2.4469 0.00000
382 2.4534 0.00000
383 2.4576 0.00000
384 2.4698 0.00000
385 2.5060 0.00000
386 2.5863 0.00000
387 2.5942 0.00000
388 2.6150 0.00000
389 2.9252 0.00000
390 2.9297 0.00000
391 2.9431 0.00000
392 3.5195 0.00000
393 3.5492 0.00000
394 3.5589 0.00000
395 3.5690 0.00000
396 3.6029 0.00000
397 3.6535 0.00000
398 4.1661 0.00000
399 4.3372 0.00000
400 4.3994 0.00000
401 4.4976 0.00000
402 4.5426 0.00000
403 4.5956 0.00000
404 4.7015 0.00000
405 4.7614 0.00000
406 4.9964 0.00000
407 5.1962 0.00000
408 5.2878 0.00000
409 5.3844 0.00000
410 5.4026 0.00000
411 5.4290 0.00000
412 5.4575 0.00000
413 5.4966 0.00000
414 5.5307 0.00000
415 5.6854 0.00000
416 5.7962 0.00000
417 5.8430 0.00000
418 5.9146 0.00000
419 5.9168 0.00000
420 5.9448 0.00000
421 6.0186 0.00000
422 6.0717 0.00000
423 6.1097 0.00000
424 6.2739 0.00000
425 6.2926 0.00000
426 6.4165 0.00000
427 6.4338 0.00000
428 6.4416 0.00000
429 6.5142 0.00000
430 6.5294 0.00000
431 6.5937 0.00000
432 6.6951 0.00000
433 6.7758 0.00000
434 6.7858 0.00000
435 6.8124 0.00000
436 6.8456 0.00000
437 6.9359 0.00000
438 7.0518 0.00000
439 7.0839 0.00000
440 7.1810 0.00000
441 7.2188 0.00000
442 7.2303 0.00000
443 7.2586 0.00000
444 7.2706 0.00000
445 7.3139 0.00000
446 7.3597 0.00000
447 7.3882 0.00000
448 7.4662 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.5988 1.00000
2 -22.0312 1.00000
3 -21.0056 1.00000
4 -19.7161 1.00000
5 -10.9309 1.00000
6 -9.5103 1.00000
7 -9.4761 1.00000
8 -9.1821 1.00000
9 -8.8271 1.00000
10 -8.2198 1.00000
11 -8.2145 1.00000
12 -8.1494 1.00000
13 -7.5252 1.00000
14 -7.3891 1.00000
15 -7.3261 1.00000
16 -7.3201 1.00000
17 -7.1965 1.00000
18 -7.0353 1.00000
19 -6.9939 1.00000
20 -6.9914 1.00000
21 -6.9822 1.00000
22 -6.9798 1.00000
23 -6.8502 1.00000
24 -6.8107 1.00000
25 -6.7881 1.00000
26 -6.7519 1.00000
27 -6.6691 1.00000
28 -6.6522 1.00000
29 -6.6493 1.00000
30 -6.6135 1.00000
31 -6.5866 1.00000
32 -6.5837 1.00000
33 -6.5578 1.00000
34 -6.4841 1.00000
35 -6.4759 1.00000
36 -6.4484 1.00000
37 -6.3718 1.00000
38 -6.3678 1.00000
39 -6.3549 1.00000
40 -6.2642 1.00000
41 -6.2510 1.00000
42 -6.2492 1.00000
43 -6.2252 1.00000
44 -6.2218 1.00000
45 -6.1200 1.00000
46 -6.1111 1.00000
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soft charge-density along one line, spin component 1
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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) -37.66471
E6 (eV) : -19.9083
E8 (eV) : -17.7564
% E8 : 47.14
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65223 1353.65223 1353.65223
Ewald 386657.36399385894.26349************ -266.86646 130.76211 186.55285
Hartree396906.63765396248.40001************ -136.73725 106.62928 185.18523
E(xc) -2989.70153 -2990.41498 -3009.66446 -0.47074 0.09719 -0.11014
Local ************************801588.01543 380.54168 -231.36116 -371.08472
n-local 306.97821 311.06460 243.92972 -0.99387 -0.66020 -0.31022
augment 3335.30925 3336.61069 3451.18651 0.79905 -0.85852 -0.00908
Kinetic 9845.06440 9849.23315 10178.15581 19.84876 -4.33538 1.69069
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.62978 -39.56235 -26.61584 0.01079 -0.01008 -0.03640
-------------------------------------------------------------------------------------
Total -73.52048 -64.59067 -0.38440 -3.86805 0.26325 1.87820
in kB -38.08780 -33.46165 -0.19914 -2.00387 0.13638 0.97302
external pressure = -23.92 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
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5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.446E+00 0.190E+00 0.287E+04 -.441E+00 -.208E+00 -.287E+04 -.838E-02 0.178E-01 -.102E+01 -.883E-03 0.834E-03 -.904E-02
0.111E+01 0.167E+00 0.286E+04 -.107E+01 -.182E+00 -.286E+04 -.452E-01 0.142E-01 -.102E+01 -.109E-02 0.495E-03 -.902E-02
0.876E+00 0.327E+00 0.287E+04 -.891E+00 -.329E+00 -.287E+04 0.985E-02 0.628E-04 -.945E+00 -.125E-03 0.121E-03 -.881E-02
0.981E+00 -.156E+01 0.106E+04 -.987E+00 0.154E+01 -.106E+04 0.444E-02 0.214E-01 -.425E+00 -.314E-04 -.512E-03 -.303E-01
-.116E+01 0.310E+00 0.106E+04 0.119E+01 -.312E+00 -.106E+04 -.364E-01 -.969E-03 -.399E+00 0.437E-03 0.254E-03 -.303E-01
-.241E+01 -.215E+01 0.106E+04 0.240E+01 0.216E+01 -.106E+04 0.966E-02 -.880E-02 -.447E+00 -.652E-03 0.370E-03 -.302E-01
0.544E+01 0.276E+00 0.106E+04 -.544E+01 -.295E+00 -.106E+04 -.120E-01 0.169E-01 -.411E+00 0.501E-03 -.288E-03 -.307E-01
-.329E+00 0.215E+01 0.106E+04 0.300E+00 -.213E+01 -.106E+04 0.349E-01 -.202E-01 -.416E+00 -.109E-02 0.453E-04 -.300E-01
0.387E+01 0.523E+01 0.106E+04 -.386E+01 -.520E+01 -.106E+04 -.834E-02 -.440E-01 -.426E+00 -.438E-03 0.140E-03 -.305E-01
0.641E+00 -.599E+00 0.106E+04 -.625E+00 0.653E+00 -.106E+04 -.125E-01 -.547E-01 -.383E+00 0.290E-04 -.272E-04 -.300E-01
0.171E+01 0.193E+01 0.105E+04 -.159E+01 -.186E+01 -.105E+04 -.123E+00 -.747E-01 -.508E+00 0.103E-02 -.116E-03 -.303E-01
-.459E+01 -.476E-01 0.107E+04 0.459E+01 0.789E-01 -.107E+04 0.173E-01 -.447E-01 -.421E+00 -.665E-03 0.863E-03 -.301E-01
-.123E+01 -.523E+01 0.106E+04 0.124E+01 0.519E+01 -.106E+04 -.771E-02 0.347E-01 -.477E+00 0.951E-04 -.597E-04 -.300E-01
0.426E+00 -.850E+00 0.107E+04 -.454E+00 0.834E+00 -.107E+04 0.414E-01 0.152E-01 -.403E+00 -.270E-03 0.281E-03 -.304E-01
0.254E+01 -.468E+01 0.106E+04 -.256E+01 0.463E+01 -.106E+04 0.689E-02 0.740E-01 -.439E+00 0.586E-03 -.900E-03 -.301E-01
-.351E+01 0.246E+01 0.106E+04 0.349E+01 -.243E+01 -.106E+04 0.232E-01 -.228E-01 -.488E+00 0.428E-03 0.326E-03 -.296E-01
-.815E-03 0.947E+00 0.106E+04 -.124E-01 -.927E+00 -.106E+04 0.808E-02 -.163E-01 -.440E+00 -.599E-04 -.516E-03 -.295E-01
-.201E+01 0.542E+01 0.106E+04 0.193E+01 -.540E+01 -.106E+04 0.945E-01 -.372E-01 -.428E+00 -.102E-02 0.692E-03 -.299E-01
-.416E+00 -.267E+01 0.106E+04 0.440E+00 0.269E+01 -.106E+04 -.175E-01 0.122E-02 -.427E+00 0.112E-02 -.569E-03 -.295E-01
0.709E+01 0.172E+02 -.752E+03 -.723E+01 -.172E+02 0.752E+03 0.122E+00 -.707E-01 0.121E+00 0.807E-04 0.251E-03 -.298E-01
0.146E+02 -.947E+01 -.757E+03 -.146E+02 0.942E+01 0.757E+03 0.117E-02 0.410E-01 0.274E+00 0.571E-03 0.117E-03 -.301E-01
0.172E+02 0.110E+02 -.792E+03 -.169E+02 -.109E+02 0.792E+03 -.289E+00 -.142E+00 -.498E-02 0.269E-03 -.291E-03 -.303E-01
0.657E+01 -.415E+01 -.773E+03 -.658E+01 0.414E+01 0.772E+03 0.716E-03 0.141E-01 0.377E+00 0.222E-03 0.651E-04 -.301E-01
-.589E+00 0.157E+02 -.771E+03 0.637E+00 -.157E+02 0.771E+03 -.545E-01 -.143E-01 0.435E+00 -.177E-03 0.176E-03 -.290E-01
-.132E+01 -.205E+01 -.782E+03 0.133E+01 0.206E+01 0.781E+03 -.790E-02 -.110E-01 0.416E+00 -.372E-03 0.227E-03 -.298E-01
0.492E+01 0.108E+02 -.776E+03 -.494E+01 -.108E+02 0.776E+03 0.733E-02 0.193E-01 0.395E+00 -.309E-03 -.108E-03 -.302E-01
0.690E+01 -.695E+01 -.773E+03 -.686E+01 0.698E+01 0.772E+03 -.353E-01 -.807E-02 0.444E+00 0.384E-03 -.658E-04 -.294E-01
-.140E+02 -.818E+01 -.768E+03 0.140E+02 0.817E+01 0.768E+03 0.237E-01 0.621E-02 0.392E+00 -.609E-03 0.220E-03 -.295E-01
-.161E+02 0.128E+02 -.745E+03 0.161E+02 -.129E+02 0.745E+03 0.222E-01 0.412E-01 0.389E+00 -.350E-03 0.245E-03 -.288E-01
-.750E+01 -.144E+02 -.738E+03 0.751E+01 0.144E+02 0.737E+03 0.265E-02 0.367E-02 0.250E+00 -.184E-03 0.280E-03 -.297E-01
-.658E+01 0.531E+01 -.772E+03 0.660E+01 -.535E+01 0.772E+03 0.317E-02 0.416E-01 0.477E+00 0.615E-05 -.275E-03 -.296E-01
-.705E+01 -.122E+02 -.775E+03 0.704E+01 0.122E+02 0.774E+03 0.975E-02 0.182E-01 0.424E+00 -.441E-03 0.732E-04 -.301E-01
0.717E-01 -.706E+00 -.779E+03 -.110E+00 0.725E+00 0.779E+03 0.544E-01 -.502E-02 0.446E+00 0.220E-03 -.502E-03 -.301E-01
0.132E+01 -.182E+02 -.762E+03 -.137E+01 0.182E+02 0.762E+03 0.476E-01 -.575E-02 0.465E+00 0.434E-03 -.194E-03 -.297E-01
-.461E+01 0.429E+01 -.781E+03 0.461E+01 -.428E+01 0.781E+03 0.756E-02 -.120E-03 0.356E+00 0.268E-03 -.237E-03 -.288E-01
-.261E+02 0.368E+02 -.239E+04 0.264E+02 -.371E+02 0.239E+04 -.357E+00 0.318E+00 0.220E+01 0.361E-03 0.766E-05 -.966E-02
0.171E+02 0.787E+02 -.258E+04 -.170E+02 -.791E+02 0.258E+04 -.116E+00 0.295E+00 0.999E+00 0.590E-03 0.116E-03 -.923E-02
0.769E+02 0.483E+02 -.247E+04 -.773E+02 -.487E+02 0.246E+04 0.310E+00 0.410E+00 0.252E+01 0.761E-03 0.592E-04 -.863E-02
-.294E+02 0.632E+02 -.259E+04 0.294E+02 -.633E+02 0.259E+04 -.306E-01 0.466E-01 0.667E+00 0.540E-04 0.127E-03 -.891E-02
0.168E+02 -.910E+02 -.250E+04 -.166E+02 0.916E+02 0.250E+04 -.245E+00 -.563E+00 0.924E+00 0.456E-03 0.104E-03 -.979E-02
0.726E+01 -.250E+02 -.263E+04 -.728E+01 0.250E+02 0.263E+04 0.261E-01 -.485E-02 0.901E+00 0.734E-05 0.295E-03 -.918E-02
0.501E+02 -.454E+02 -.258E+04 -.503E+02 0.457E+02 0.258E+04 0.170E+00 -.228E+00 0.837E+00 0.314E-03 0.573E-03 -.939E-02
0.484E+01 0.996E+01 -.263E+04 -.484E+01 -.999E+01 0.263E+04 -.637E-02 0.333E-01 0.970E+00 0.350E-03 0.428E-03 -.897E-02
0.260E+02 0.328E+02 -.262E+04 -.262E+02 -.331E+02 0.262E+04 0.134E+00 0.292E+00 0.115E+01 0.391E-04 -.409E-03 -.938E-02
0.249E+02 0.120E+02 -.261E+04 -.252E+02 -.120E+02 0.260E+04 0.294E+00 0.271E-01 0.114E+01 -.345E-03 -.887E-04 -.914E-02
-.147E+02 0.177E+02 -.263E+04 0.147E+02 -.177E+02 0.263E+04 0.255E-01 0.747E-03 0.979E+00 -.694E-03 -.370E-03 -.919E-02
-.677E+02 0.156E+02 -.257E+04 0.678E+02 -.156E+02 0.256E+04 -.895E-01 -.223E-01 0.716E+00 -.808E-03 -.291E-03 -.894E-02
-.825E+01 -.738E+01 -.263E+04 0.824E+01 0.733E+01 0.263E+04 0.130E-01 0.631E-01 0.992E+00 -.938E-04 -.577E-04 -.936E-02
-.516E+02 -.717E+02 -.256E+04 0.517E+02 0.716E+02 0.256E+04 -.170E-01 0.759E-01 0.241E+00 -.460E-03 -.285E-03 -.923E-02
-.398E+01 -.434E+02 -.262E+04 0.403E+01 0.433E+02 0.262E+04 -.291E-01 0.841E-01 0.953E+00 -.265E-03 -.334E-03 -.949E-02
-.191E+02 -.249E+02 -.262E+04 0.190E+02 0.249E+02 0.262E+04 0.818E-01 0.286E-01 0.994E+00 -.318E-03 0.147E-03 -.904E-02
-.597E+02 0.812E+02 -.288E+03 0.648E+02 -.875E+02 0.288E+03 -.519E+01 0.626E+01 0.492E-01 0.359E-04 -.296E-04 0.717E-03
-.533E+02 -.681E+02 -.276E+03 0.557E+02 0.717E+02 0.275E+03 -.369E+01 -.496E+01 0.164E+01 0.228E-04 0.575E-05 0.694E-03
-.317E+02 0.948E+01 -.312E+03 0.375E+02 -.101E+02 0.313E+03 -.669E+01 0.688E+00 -.119E+01 0.163E-03 -.135E-04 0.764E-03
0.379E+02 -.872E+02 -.320E+03 -.398E+02 0.945E+02 0.321E+03 0.188E+01 -.766E+01 -.105E+01 -.904E-05 0.151E-03 0.781E-03
-.304E+01 0.298E+02 -.173E+04 -.326E+02 -.258E+02 0.173E+04 0.374E+02 -.292E+01 -.786E+01 0.224E-03 0.724E-05 0.455E-02
0.162E+03 0.428E+02 -.186E+04 -.187E+03 -.756E+02 0.186E+04 0.248E+02 0.329E+02 0.228E+01 0.218E-03 -.466E-05 0.506E-02
-.290E+03 0.269E+02 -.148E+04 0.325E+03 -.256E+02 0.148E+04 -.395E+02 -.209E+01 0.830E+01 0.333E-05 0.383E-05 0.495E-02
0.145E+03 -.264E+03 -.150E+04 -.170E+03 0.315E+03 0.150E+04 0.237E+02 -.482E+02 -.219E+00 -.213E-04 0.105E-03 0.512E-02
0.459E+02 0.244E+03 -.155E+04 -.498E+02 -.248E+03 0.155E+04 0.106E+02 0.227E+01 -.353E+01 -.374E-04 -.290E-05 0.510E-02
-----------------------------------------------------------------------------------------------
-.434E+02 0.231E+02 0.325E+01 0.156E-12 -.199E-12 0.202E-10 0.434E+02 -.231E+02 -.204E+01 0.558E-03 0.212E-03 -.122E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.05201 6.38765 29.05077 -0.002612 -0.000296 0.012485
9.66713 8.78576 29.04916 -0.001464 0.000636 0.005518
8.28216 6.38753 29.05181 0.001468 0.004372 0.016738
6.89548 8.78762 29.04675 -0.001200 -0.000196 0.005839
12.43878 3.98514 0.00088 0.005042 0.000223 0.025793
11.05244 1.58590 29.04828 0.003278 0.005118 0.022146
9.66741 3.98557 29.04768 0.001120 0.000619 0.011816
2.73722 1.58673 0.00032 0.004627 0.007656 0.026339
15.21033 8.78848 29.04950 -0.000842 -0.000444 0.006523
13.82386 6.38763 29.05214 -0.004456 -0.004311 0.017627
12.43871 8.78705 29.04835 0.000286 0.000037 0.009248
5.50998 6.38747 0.00058 0.001759 0.001331 0.014947
8.28253 1.58486 29.04874 0.000554 0.001980 0.017491
6.89612 3.98592 0.00040 -0.003580 0.001133 0.009879
5.50981 1.58495 0.00025 -0.008259 -0.000700 0.022447
4.12318 3.98599 29.05053 -0.005202 -0.001081 0.026879
12.43858 7.18337 2.29565 -0.001075 -0.000147 -0.048865
11.05492 4.78507 2.29411 -0.004102 -0.002214 -0.042879
9.66745 7.18500 2.30057 0.004191 -0.002501 -0.047116
13.82918 4.78214 2.30557 -0.009893 -0.001866 -0.045603
11.05148 9.58572 2.29517 0.004840 -0.001955 -0.046823
4.12387 2.38973 2.30619 0.007443 -0.008932 -0.022136
8.28347 9.58747 2.29229 0.003001 -0.000492 -0.047795
12.44977 2.39027 2.30575 -0.002388 -0.008470 -0.040442
8.28095 4.78593 2.29500 0.010503 -0.012468 -0.056270
6.89651 7.18514 2.29653 0.005425 0.000242 -0.056408
5.50680 4.78327 2.30151 0.013173 -0.000211 -0.077280
15.21060 7.18008 2.29526 -0.006038 0.016437 -0.071573
9.66931 2.38442 2.29574 0.001838 0.006417 -0.039401
13.82513 9.58703 2.29535 -0.005245 0.002587 -0.049493
6.88943 2.38762 2.29711 0.012393 -0.013869 -0.056747
16.59824 9.58729 2.29336 0.007603 0.015479 -0.059142
5.50338 3.18253 4.56198 -0.016680 0.004674 0.005435
4.12622 5.58133 4.55783 0.005557 -0.005114 0.008667
2.75642 3.18795 4.58691 -0.002799 0.005509 0.031527
12.43729 5.57913 4.55111 -0.008167 0.000842 -0.004857
6.89981 0.78190 4.54888 -0.006783 0.000674 -0.004426
11.05617 7.98145 4.54946 0.003045 0.000566 -0.009676
4.12417 0.77641 4.55131 -0.004578 -0.005291 0.006462
13.82839 7.98432 4.54386 -0.000781 0.014059 -0.023709
9.66743 5.57685 4.55401 0.003827 -0.004115 -0.007563
8.28526 3.17501 4.54200 0.012487 -0.013617 -0.039240
6.90080 5.58312 4.54787 0.018922 0.029474 -0.061354
11.05724 3.17775 4.54747 0.015449 -0.005186 -0.005743
8.28027 7.98142 4.55024 -0.000485 0.007270 -0.012051
1.35234 0.78221 4.54688 0.016309 0.013487 0.000991
5.50811 7.98683 4.54124 0.000282 0.034515 -0.051829
9.66926 0.78087 4.55350 0.010248 0.008015 -0.014339
6.91497 3.96821 6.79358 -0.017985 0.009368 0.000131
5.51574 1.55658 6.84062 -0.024748 -0.006317 0.035644
4.12285 3.98789 6.89557 -0.057276 0.033416 0.141850
8.28770 1.56897 6.85563 0.006711 -0.021774 0.024808
5.52720 6.40245 6.81902 -0.032467 0.034594 -0.005176
15.21229 8.77822 6.84629 0.000605 0.018286 0.035083
13.81263 6.39073 6.82894 -0.000310 0.025282 0.034796
12.44134 8.77413 6.84356 -0.005054 0.007101 0.038797
2.73427 1.55741 6.84436 0.011605 0.020366 0.063444
12.42445 3.97452 6.84480 0.003574 0.009440 0.056250
11.05366 1.57224 6.84619 0.006725 0.004901 0.040683
9.67586 3.97363 6.85018 0.019894 0.005869 0.030765
9.66853 8.76808 6.84447 0.000260 0.015759 0.039572
8.29099 6.37638 6.86373 0.032213 0.024543 0.041334
6.89923 8.77354 6.84317 0.011457 0.027987 0.034308
11.04994 6.37412 6.84685 0.004614 0.011005 0.039470
7.59913 3.54149 9.43644 -0.140391 -0.082671 -0.183113
7.58130 5.09302 9.17617 -1.251042 -1.299481 0.410856
5.36950 4.37405 9.36925 -0.877303 0.028508 -0.344344
4.15995 5.40145 9.32134 -0.032695 -0.379557 -0.180969
6.96337 4.29214 9.44463 1.746971 1.074736 -0.598166
4.36825 4.44522 9.19332 0.378663 0.095927 0.308812
8.74790 4.33081 11.57738 -4.580021 -0.795968 1.326218
6.57168 5.50879 11.93170 -1.883312 2.560904 0.472611
7.19093 4.25141 11.92120 6.601267 -1.512096 -1.125701
-----------------------------------------------------------------------------------
total drift: 0.000773 0.000516 -0.005184
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.7102306494 eV
energy without entropy= -454.7114524869 energy(sigma->0) = -454.71063793
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.201 7.790
4 0.375 0.213 7.203 7.791
5 0.375 0.214 7.202 7.790
6 0.375 0.212 7.204 7.792
7 0.375 0.213 7.202 7.790
8 0.375 0.213 7.202 7.790
9 0.375 0.213 7.204 7.792
10 0.375 0.213 7.202 7.790
11 0.375 0.213 7.202 7.791
12 0.375 0.214 7.202 7.790
13 0.375 0.213 7.203 7.791
14 0.375 0.213 7.202 7.791
15 0.375 0.213 7.202 7.790
16 0.375 0.213 7.202 7.790
17 0.366 0.273 7.197 7.836
18 0.365 0.273 7.198 7.836
19 0.366 0.273 7.197 7.836
20 0.365 0.273 7.198 7.836
21 0.365 0.273 7.197 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.365 0.272 7.200 7.836
25 0.366 0.273 7.197 7.836
26 0.366 0.274 7.197 7.836
27 0.365 0.274 7.198 7.837
28 0.365 0.273 7.199 7.838
29 0.366 0.273 7.195 7.834
30 0.365 0.273 7.196 7.834
31 0.365 0.273 7.200 7.838
32 0.365 0.273 7.195 7.834
33 0.366 0.276 7.196 7.838
34 0.366 0.274 7.200 7.840
35 0.366 0.275 7.191 7.832
36 0.366 0.274 7.198 7.838
37 0.366 0.273 7.199 7.838
38 0.366 0.273 7.198 7.837
39 0.366 0.274 7.199 7.838
40 0.366 0.274 7.199 7.839
41 0.365 0.273 7.199 7.837
42 0.367 0.276 7.197 7.840
43 0.367 0.275 7.199 7.841
44 0.366 0.274 7.199 7.838
45 0.365 0.273 7.200 7.838
46 0.366 0.274 7.198 7.837
47 0.367 0.275 7.199 7.841
48 0.366 0.274 7.199 7.839
49 0.371 0.227 7.212 7.810
50 0.375 0.213 7.210 7.798
51 0.352 0.227 7.180 7.760
52 0.376 0.216 7.206 7.798
53 0.377 0.217 7.217 7.811
54 0.376 0.216 7.202 7.794
55 0.377 0.216 7.210 7.804
56 0.376 0.217 7.201 7.794
57 0.374 0.213 7.207 7.794
58 0.375 0.214 7.206 7.795
59 0.376 0.216 7.202 7.793
60 0.377 0.218 7.205 7.799
61 0.377 0.217 7.200 7.793
62 0.378 0.218 7.208 7.804
63 0.377 0.218 7.200 7.794
64 0.377 0.217 7.200 7.794
65 1.151 0.623 0.351 2.125
66 1.062 0.536 0.294 1.892
67 1.125 0.708 0.330 2.163
68 1.160 0.610 0.341 2.112
69 0.148 0.638 0.000 0.786
70 0.147 0.637 0.000 0.784
71 0.157 0.608 0.000 0.765
72 0.154 0.630 0.000 0.785
73 0.526 0.692 0.095 1.314
--------------------------------------------------
tot 29.32 21.33 462.24 512.90
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): 6084.747
User time (sec): 5039.633
System time (sec): 1045.114
Elapsed time (sec): 6087.713
Maximum memory used (kb): 217352.
Average memory used (kb): N/A
Minor page faults: 490630
Major page faults: 7
Voluntary context switches: 3470