./iterations/neb0_image01_iter20_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.18 22:19:05
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 0.000- 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 2.80
3 0.414 0.665 0.000- 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- 8 2.77 12 2.77 6 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 7 2.77 16 2.77 10 2.77 1 2.77 18 2.79 24 2.80
20 2.80
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 29 2.80 32 2.80
24 2.81
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 2.79 24 2.80
22 2.80
9 0.914 0.915 0.000- 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 2.80
10 0.914 0.665 0.000- 11 2.77 1 2.77 9 2.77 12 2.77 16 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 10 2.77 14 2.77 16 2.77 28 2.79 26 2.80
27 2.80
13 0.665 0.165 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.80 29 2.80
31 2.80
14 0.414 0.415 0.000- 7 2.77 15 2.77 13 2.77 3 2.77 16 2.77 12 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 13 2.77 16 2.77 8 2.77 31 2.80 21 2.80
22 2.80
16 0.164 0.415 0.000- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.77 27 2.80 20 2.80
22 2.80
17 0.748 0.748 0.079- 38 2.76 40 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 19 2.77 29 2.77 25 2.77
20 2.77 5 2.79 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 2.80
20 0.998 0.498 0.079- 36 2.76 34 2.76 24 2.76 22 2.76 27 2.76 28 2.77 18 2.77 17 2.77
35 2.78 16 2.80 5 2.80 10 2.81
21 0.498 0.998 0.079- 39 2.76 37 2.76 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 39 2.76 27 2.77 31 2.77 23 2.77 35 2.77
21 2.78 16 2.80 8 2.80 15 2.80
23 0.248 0.999 0.079- 46 2.76 39 2.76 21 2.77 45 2.77 24 2.77 32 2.77 19 2.77 26 2.77
22 2.77 8 2.79 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 2.81
25 0.498 0.498 0.079- 43 2.76 42 2.76 41 2.76 26 2.77 19 2.77 31 2.77 18 2.77 29 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 20 2.76 22 2.77 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- 40 2.76 47 2.76 27 2.77 20 2.77 34 2.77 17 2.77 26 2.77 30 2.78
32 2.78 12 2.79 10 2.80 9 2.80
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 37 2.76 22 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 2.80
32 0.998 0.998 0.079- 47 2.76 46 2.76 48 2.77 29 2.77 23 2.77 30 2.77 26 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 22 2.76 49 2.76 34 2.77 27 2.77 31 2.77 39 2.77 43 2.78
37 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 43 2.77 40 2.77 47 2.77
36 2.78 53 2.79 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 2.77 20 2.78 58 2.78 46 2.79
44 2.79 24 2.79 57 2.79 51 2.80
36 0.831 0.581 0.157- 20 2.76 18 2.76 17 2.77 41 2.77 44 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 0.156- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 56 2.80 52 2.81
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 2.80 61 2.80 64 2.81
39 0.332 0.081 0.157- 21 2.76 23 2.76 22 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 0.832 0.831 0.156- 28 2.76 17 2.76 30 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 2.76 18 2.77 19 2.77 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78
38 2.78 64 2.80 60 2.80 62 2.81
42 0.582 0.331 0.156- 29 2.75 31 2.76 49 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 45 2.77 41 2.77 49 2.77 34 2.77 47 2.78
33 2.78 42 2.78 53 2.78 62 2.81
44 0.832 0.331 0.156- 24 2.75 29 2.76 46 2.77 18 2.77 48 2.77 36 2.77 42 2.77 41 2.77
35 2.79 58 2.79 60 2.80 59 2.81
45 0.331 0.831 0.157- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 46 2.77 38 2.78
41 2.78 63 2.79 61 2.80 62 2.82
46 0.081 0.081 0.156- 24 2.76 32 2.76 23 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.79 57 2.79 59 2.80 63 2.81
47 0.081 0.832 0.156- 28 2.76 26 2.76 32 2.76 40 2.77 48 2.77 46 2.77 45 2.77 34 2.77
43 2.78 53 2.78 54 2.80 63 2.80
48 0.831 0.081 0.157- 30 2.77 32 2.77 42 2.77 47 2.77 29 2.77 37 2.77 40 2.77 46 2.77
44 2.77 59 2.79 54 2.80 52 2.80
49 0.417 0.413 0.234- 66 2.71 42 2.76 60 2.76 33 2.76 52 2.76 43 2.77 62 2.77 65 2.78
50 2.79 51 2.80 53 2.80
50 0.417 0.162 0.235- 56 2.76 61 2.76 52 2.77 57 2.78 37 2.79 49 2.79 39 2.79 51 2.80
33 2.80
51 0.164 0.415 0.237- 55 2.78 58 2.79 49 2.80 53 2.80 57 2.80 50 2.80 35 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 2.81
42 2.82
53 0.165 0.667 0.235- 63 2.74 54 2.76 62 2.76 47 2.78 43 2.78 34 2.79 51 2.80 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 0.665 0.235- 56 2.75 64 2.76 54 2.77 36 2.78 51 2.78 58 2.79 40 2.79 34 2.79
53 2.80
56 0.665 0.914 0.236- 55 2.75 50 2.76 54 2.77 52 2.77 61 2.77 64 2.77 38 2.80 40 2.80
37 2.80
57 0.166 0.162 0.236- 63 2.75 61 2.77 59 2.77 50 2.78 35 2.79 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 55 2.79 51 2.79 44 2.79 57 2.79
36 2.80
59 0.915 0.164 0.236- 58 2.77 52 2.77 57 2.77 54 2.77 60 2.77 63 2.77 48 2.79 46 2.80
44 2.81
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 44 2.80 41 2.80
42 2.81
61 0.416 0.913 0.236- 62 2.76 64 2.76 50 2.76 57 2.77 63 2.77 56 2.77 45 2.80 38 2.80
39 2.80
62 0.416 0.664 0.236- 66 2.75 64 2.76 61 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81
43 2.81 45 2.82
63 0.165 0.914 0.236- 53 2.74 57 2.75 61 2.77 62 2.77 59 2.77 54 2.77 45 2.79 47 2.80
46 2.81
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 2.80 36 2.80
38 2.81
65 0.502 0.367 0.325- 69 1.00 66 1.59 67 2.39 49 2.78
66 0.417 0.530 0.316- 69 1.01 65 1.59 67 2.32 49 2.71 62 2.75
67 0.256 0.456 0.323- 70 1.00 68 1.57 66 2.32 65 2.39
68 0.095 0.563 0.321- 70 0.98 67 1.57
69 0.406 0.451 0.327- 65 1.00 66 1.01
70 0.164 0.464 0.316- 68 0.98 67 1.00
71 0.562 0.449 0.398-
72 0.304 0.573 0.411-
73 0.429 0.445 0.408-
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)
0.664248950 0.665247440 0.000037870
0.414414230 0.915053150 0.999996220
0.414392490 0.665227760 0.000065400
0.164341580 0.915217190 0.999923860
0.914389050 0.415060820 0.000099430
0.914313800 0.165149220 0.999957300
0.664410000 0.415100080 0.999948010
0.164276830 0.165214180 0.000082950
0.914273000 0.915299350 0.000001740
0.914252190 0.665259240 0.000071330
0.664347570 0.915163460 0.999967960
0.164351520 0.665235670 0.000096040
0.664512180 0.165062300 0.999974040
0.414442680 0.415126730 0.000093600
0.414437640 0.165077040 0.000084930
0.164342290 0.415138270 0.000020190
0.747818930 0.748191120 0.079018600
0.747892880 0.498393310 0.078970010
0.497788760 0.748342410 0.079161220
0.998253830 0.498126630 0.079315610
0.497627710 0.998365890 0.079003800
0.247511380 0.248851720 0.079313020
0.247852210 0.998516200 0.078921300
0.998329960 0.248884610 0.079306500
0.497665020 0.498487350 0.079002370
0.247836810 0.748361490 0.079042460
0.247575400 0.498218940 0.079218180
0.998023690 0.747857550 0.079026620
0.747947710 0.248326150 0.079008960
0.747744900 0.998487000 0.079008640
0.497129230 0.248658690 0.079070930
0.997816310 0.998483050 0.078955420
0.330653970 0.331456740 0.156957990
0.081563370 0.581199800 0.156863350
0.082522960 0.331974910 0.157703460
0.831292850 0.581086310 0.156581200
0.581638790 0.081422010 0.156492250
0.581589800 0.831241400 0.156532560
0.331550390 0.080883040 0.156571340
0.831524120 0.831486170 0.156357010
0.581550070 0.580844970 0.156668810
0.581940430 0.330724560 0.156291820
0.331606080 0.581443680 0.156534110
0.831783980 0.330971720 0.156458680
0.331246570 0.831239790 0.156558870
0.081210040 0.081425650 0.156426830
0.080964940 0.831677510 0.156311800
0.831458420 0.081307160 0.156674060
0.417226370 0.413279510 0.234081020
0.416543820 0.162036470 0.235416350
0.164469540 0.414843010 0.237226910
0.665762720 0.163456040 0.235963850
0.165184050 0.666574560 0.234859750
0.914942510 0.914234070 0.235623070
0.913074410 0.665491360 0.235092060
0.665273220 0.913773890 0.235549170
0.165503350 0.162116700 0.235521610
0.913651450 0.413912020 0.235554970
0.915143030 0.163728040 0.235638810
0.665764930 0.413797600 0.235789990
0.415502480 0.913177680 0.235581930
0.415747280 0.663982830 0.236233230
0.165396140 0.913748310 0.235530730
0.664787110 0.663854520 0.235663680
0.501523370 0.367021220 0.325488240
0.417330620 0.530262590 0.316094900
0.255742630 0.456081080 0.322811620
0.094774510 0.562520880 0.321093000
0.405580700 0.450502360 0.326770190
0.163655950 0.464062210 0.315971850
0.561869340 0.448884590 0.397505790
0.304314700 0.572668920 0.410588230
0.428742450 0.444739470 0.408381750
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)
0.66424895 0.66524744 0.00003787
0.41441423 0.91505315 0.99999622
0.41439249 0.66522776 0.00006540
0.16434158 0.91521719 0.99992386
0.91438905 0.41506082 0.00009943
0.91431380 0.16514922 0.99995730
0.66441000 0.41510008 0.99994801
0.16427683 0.16521418 0.00008295
0.91427300 0.91529935 0.00000174
0.91425219 0.66525924 0.00007133
0.66434757 0.91516346 0.99996796
0.16435152 0.66523567 0.00009604
0.66451218 0.16506230 0.99997404
0.41444268 0.41512673 0.00009360
0.41443764 0.16507704 0.00008493
0.16434229 0.41513827 0.00002019
0.74781893 0.74819112 0.07901860
0.74789288 0.49839331 0.07897001
0.49778876 0.74834241 0.07916122
0.99825383 0.49812663 0.07931561
0.49762771 0.99836589 0.07900380
0.24751138 0.24885172 0.07931302
0.24785221 0.99851620 0.07892130
0.99832996 0.24888461 0.07930650
0.49766502 0.49848735 0.07900237
0.24783681 0.74836149 0.07904246
0.24757540 0.49821894 0.07921818
0.99802369 0.74785755 0.07902662
0.74794771 0.24832615 0.07900896
0.74774490 0.99848700 0.07900864
0.49712923 0.24865869 0.07907093
0.99781631 0.99848305 0.07895542
0.33065397 0.33145674 0.15695799
0.08156337 0.58119980 0.15686335
0.08252296 0.33197491 0.15770346
0.83129285 0.58108631 0.15658120
0.58163879 0.08142201 0.15649225
0.58158980 0.83124140 0.15653256
0.33155039 0.08088304 0.15657134
0.83152412 0.83148617 0.15635701
0.58155007 0.58084497 0.15666881
0.58194043 0.33072456 0.15629182
0.33160608 0.58144368 0.15653411
0.83178398 0.33097172 0.15645868
0.33124657 0.83123979 0.15655887
0.08121004 0.08142565 0.15642683
0.08096494 0.83167751 0.15631180
0.83145842 0.08130716 0.15667406
0.41722637 0.41327951 0.23408102
0.41654382 0.16203647 0.23541635
0.16446954 0.41484301 0.23722691
0.66576272 0.16345604 0.23596385
0.16518405 0.66657456 0.23485975
0.91494251 0.91423407 0.23562307
0.91307441 0.66549136 0.23509206
0.66527322 0.91377389 0.23554917
0.16550335 0.16211670 0.23552161
0.91365145 0.41391202 0.23555497
0.91514303 0.16372804 0.23563881
0.66576493 0.41379760 0.23578999
0.41550248 0.91317768 0.23558193
0.41574728 0.66398283 0.23623323
0.16539614 0.91374831 0.23553073
0.66478711 0.66385452 0.23566368
0.50152337 0.36702122 0.32548824
0.41733062 0.53026259 0.31609490
0.25574263 0.45608108 0.32281162
0.09477451 0.56252088 0.32109300
0.40558070 0.45050236 0.32677019
0.16365595 0.46406221 0.31597185
0.56186934 0.44888459 0.39750579
0.30431470 0.57266892 0.41058823
0.42874245 0.44473947 0.40838175
position of ions in cartesian coordinates (Angst):
11.05222717 6.38739778 0.00110021
9.66712009 8.78591649 29.05230091
8.28198457 6.38720882 0.00190003
6.89549906 8.78749153 29.05019868
12.43860841 3.98522174 0.00288868
11.05240173 1.58568631 29.05117019
9.66733340 3.98559869 29.05090030
2.73717722 1.58631003 0.00240990
15.21036890 8.78828039 0.00005055
13.82405341 6.38751107 0.00207231
12.43871744 8.78697564 29.05147989
5.50984928 6.38728477 0.00279019
8.28239441 1.58485175 29.05165653
6.89611855 3.98585457 0.00271931
5.50992479 1.58499327 0.00246742
4.12334459 3.98596538 0.00058657
12.43855327 7.18378457 2.29568082
11.05463155 4.78534171 2.29426917
9.66733253 7.18523719 2.29982428
13.82887995 4.78278117 2.30430968
11.05153957 9.58584683 2.29525085
4.12363082 2.38935895 2.30423443
8.28313691 9.58729004 2.29285402
12.44806339 2.38967474 2.30404501
8.28090168 4.78624464 2.29520930
6.89624612 7.18542039 2.29637401
5.50669525 4.78366749 2.30147910
15.21069920 7.18058179 2.29591382
9.66900472 2.38431267 2.29540076
13.82523512 9.58700967 2.29539146
6.89004882 2.38750556 2.29720114
16.59772985 9.58697175 2.29384529
5.50334115 3.18249409 4.56000799
4.12613675 5.58041127 4.55725847
2.75520999 3.18746932 4.58166569
12.43768313 5.57932159 4.54906133
6.89992971 0.78177643 4.54647712
11.05597263 7.98119489 4.54764823
4.12423696 0.77660149 4.54877488
13.82832623 7.98354506 4.54254808
9.66747214 5.57700435 4.55160662
8.28527011 3.17546403 4.54065415
6.89968712 5.58275289 4.54769326
11.05663059 3.17783715 4.54550183
8.28043344 7.98117943 4.54841259
1.35174656 0.78181137 4.54457651
5.50801261 7.98538222 4.54123462
9.66901821 0.78067369 4.55175914
6.91674107 3.96811842 6.80061794
5.51642055 1.55579913 6.83941249
4.12311864 3.98313043 6.89201363
8.28735480 1.56942918 6.85531869
5.52650153 6.40014017 6.82324192
15.21188637 8.77805207 6.84541821
13.81228223 6.38973978 6.82999109
12.44127702 8.77363363 6.84327123
2.73360480 1.55656946 6.84247055
12.42406240 3.97419149 6.84343974
11.05371708 1.57204080 6.84587549
9.67513514 3.97309288 6.85026764
9.66878883 8.76790910 6.84422299
8.29010379 6.37525558 6.86314483
6.89904820 8.77338802 6.84273551
11.05047211 6.37402360 6.84659803
7.59490294 3.52396775 9.45621804
7.56638670 5.09133577 9.18331886
5.36365540 4.37907927 9.37845577
4.16906168 5.40106493 9.32852572
6.99396969 4.32551499 9.49346177
4.38694261 4.45571039 9.17974397
8.71775813 4.30998191 11.54850148
6.54846789 5.49850171 11.92857790
7.21881540 4.27018239 11.86447434
--------------------------------------------------------------------------------------------------------
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 4703 (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) : 0.4220611E+04 (-0.2538264E+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 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14413.603890
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010545 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64168030
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401706.38134768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.63679330
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00274703
eigenvalues EBANDS = 2465.91576494
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4220.61142434 eV
energy without entropy = 4220.61417137 energy(sigma->0) = 4220.61234002
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4324603E+04 (-0.3928329E+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 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14413.603890
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010545 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64168030
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401706.38134768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.63679330
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00336876
eigenvalues EBANDS = -1858.68675200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.99171433 eV
energy without entropy = -103.98834557 energy(sigma->0) = -103.99059141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3229000E+03 (-0.3016495E+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 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14413.603890
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010545 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64168030
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401706.38134768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.63679330
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01296967
eigenvalues EBANDS = -2181.60309883
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.89172273 eV
energy without entropy = -426.90469239 energy(sigma->0) = -426.89604595
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10920
total energy-change (2. order) :-0.8556224E+01 (-0.8455035E+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 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14413.603890
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010545 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64168030
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401706.38134768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.63679330
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01430097
eigenvalues EBANDS = -2190.16065456
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.44794715 eV
energy without entropy = -435.46224812 energy(sigma->0) = -435.45271414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11160
total energy-change (2. order) :-0.2776731E+00 (-0.2769935E+00)
number of electron 674.0000007 magnetization 69.8788232
augmentation part 188.3580230 magnetization 53.6124725
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14413.603890
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010545 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99592E+01 rms(broyden)= 0.99588E+01
rms(prec ) = 0.10034E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64168030
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401706.38134768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.63679330
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01420089
eigenvalues EBANDS = -2190.43822755
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.72562023 eV
energy without entropy = -435.73982112 energy(sigma->0) = -435.73035386
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9715
total energy-change (2. order) : 0.4814527E+02 (-0.1085780E+02)
number of electron 674.0000008 magnetization 67.1963497
augmentation part 199.6178406 magnetization 50.1498955
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.731729 electrons x Angstroem
Tr[quadrupol] -14400.995684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015664 eV
added-field ion interaction 34.817893 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72743E+01 rms(broyden)= 0.72734E+01
rms(prec ) = 0.77598E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8889
0.8889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.45445467
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -400856.14760178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.30543646
PAW double counting = 52066.95278717 -50358.91183254
entropy T*S EENTRO = 0.02512775
eigenvalues EBANDS = -2942.20807393
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.58034539 eV
energy without entropy = -387.60547314 energy(sigma->0) = -387.58872130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11169
total energy-change (2. order) :-0.3695264E+03 (-0.3871900E+02)
number of electron 674.0000007 magnetization 65.6634531
augmentation part 182.4016005 magnetization 46.6935409
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -6.353721 electrons x Angstroem
Tr[quadrupol] -14417.713819
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.181026 eV
added-field ion interaction -245.458174 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14067E+02 rms(broyden)= 0.14066E+02
rms(prec ) = 0.18880E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6138
1.0615 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1107.01302536
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401807.26613930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.02725790
PAW double counting = 55953.06294920 -54277.18530325
entropy T*S EENTRO = 0.00811335
eigenvalues EBANDS = -2036.71601148
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -757.10675140 eV
energy without entropy = -757.11486475 energy(sigma->0) = -757.10945585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10095
total energy-change (2. order) : 0.2575373E+03 (-0.1162773E+02)
number of electron 674.0000008 magnetization 62.7356873
augmentation part 196.3536479 magnetization 49.9475377
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 2.461423 electrons x Angstroem
Tr[quadrupol] -14420.269388
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.177246 eV
added-field ion interaction 87.746199 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89393E+01 rms(broyden)= 0.89389E+01
rms(prec ) = 0.10295E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6444
1.4269 0.3572 0.1490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1441.22117883
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401502.49613948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.07254306
PAW double counting = 57875.90759641 -56224.17150971
entropy T*S EENTRO = 0.00249724
eigenvalues EBANDS = -2394.05494380
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -499.56942064 eV
energy without entropy = -499.57191787 energy(sigma->0) = -499.57025305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10200
total energy-change (2. order) : 0.1009499E+03 (-0.7110636E+01)
number of electron 674.0000008 magnetization 60.3562641
augmentation part 201.3248125 magnetization 48.1490855
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.163054 electrons x Angstroem
Tr[quadrupol] -14396.216998
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000778 eV
added-field ion interaction 6.785619 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50458E+01 rms(broyden)= 0.50455E+01
rms(prec ) = 0.63405E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7175
1.7919 0.5522 0.4042 0.1218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.43706623
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -400829.45585077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.83204475
PAW double counting = 60805.93669111 -59185.95848611
entropy T*S EENTRO = 0.00567630
eigenvalues EBANDS = -2858.36601528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.61951696 eV
energy without entropy = -398.62519326 energy(sigma->0) = -398.62140906
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10176
total energy-change (2. order) : 0.5496963E+01 (-0.4254137E+01)
number of electron 674.0000008 magnetization 58.8603989
augmentation part 200.6689525 magnetization 43.4203888
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -1.518606 electrons x Angstroem
Tr[quadrupol] -14409.218008
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.067467 eV
added-field ion interaction -63.198024 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46453E+01 rms(broyden)= 0.46452E+01
rms(prec ) = 0.63173E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6810
1.9576 0.6126 0.1255 0.3546 0.3546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1290.38673442
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401191.16093902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.50385824
PAW double counting = 61516.22650838 -59892.17664662
entropy T*S EENTRO = -0.01354232
eigenvalues EBANDS = -2427.83788385
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.12255397 eV
energy without entropy = -393.10901164 energy(sigma->0) = -393.11803986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10189
total energy-change (2. order) : 0.9388472E+01 (-0.2071339E+01)
number of electron 674.0000008 magnetization 56.9917906
augmentation part 200.6273632 magnetization 41.0852742
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.055129 electrons x Angstroem
Tr[quadrupol] -14421.427763
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000089 eV
added-field ion interaction 2.294223 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41211E+01 rms(broyden)= 0.41205E+01
rms(prec ) = 0.54104E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6816
2.2409 0.7056 0.4043 0.4043 0.1278 0.2065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.94635969
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401425.65223909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.76396363
PAW double counting = 61990.75608975 -60368.15063139
entropy T*S EENTRO = -0.01621436
eigenvalues EBANDS = -2250.33076725
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.73408221 eV
energy without entropy = -383.71786785 energy(sigma->0) = -383.72867743
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10003
total energy-change (2. order) : 0.7216267E+01 (-0.7533021E+00)
number of electron 674.0000008 magnetization 56.0516117
augmentation part 200.6597566 magnetization 41.5760745
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.715617 electrons x Angstroem
Tr[quadrupol] -14414.206094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014982 eV
added-field ion interaction 31.916130 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26898E+01 rms(broyden)= 0.26897E+01
rms(prec ) = 0.32716E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6484
2.0278 0.7199 0.7199 0.3589 0.3589 0.1271 0.2263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.55337368
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401278.31063096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.47616293
PAW double counting = 62731.19318373 -61117.28300224
entropy T*S EENTRO = -0.00293362
eigenvalues EBANDS = -2408.09332520
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.51781487 eV
energy without entropy = -376.51488126 energy(sigma->0) = -376.51683700
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10112
total energy-change (2. order) : 0.2714945E+01 (-0.2450933E+00)
number of electron 674.0000008 magnetization 55.3437498
augmentation part 201.0339049 magnetization 39.2990539
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.770599 electrons x Angstroem
Tr[quadrupol] -14410.361221
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017372 eV
added-field ion interaction 25.171579 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20868E+01 rms(broyden)= 0.20867E+01
rms(prec ) = 0.26613E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5997
2.0278 0.6925 0.6925 0.3825 0.3825 0.1273 0.2835 0.2091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.80643233
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401192.76509555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.68208024
PAW double counting = 62183.90749402 -60564.80041963
entropy T*S EENTRO = -0.00263958
eigenvalues EBANDS = -2490.58007880
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.80287016 eV
energy without entropy = -373.80023057 energy(sigma->0) = -373.80199029
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10187
total energy-change (2. order) :-0.5517188E+00 (-0.1154719E+00)
number of electron 674.0000008 magnetization 53.9349906
augmentation part 201.0582843 magnetization 38.3568411
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.765557 electrons x Angstroem
Tr[quadrupol] -14407.754952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017146 eV
added-field ion interaction 29.575145 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13496E+01 rms(broyden)= 0.13495E+01
rms(prec ) = 0.15278E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6030
2.0680 0.7630 0.7630 0.5206 0.3596 0.3596 0.1272 0.2147 0.2515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.21022468
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401133.35249841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.30905871
PAW double counting = 62153.37928240 -60533.96016532
entropy T*S EENTRO = -0.01404496
eigenvalues EBANDS = -2552.87580291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.35458900 eV
energy without entropy = -374.34054404 energy(sigma->0) = -374.34990734
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10424
total energy-change (2. order) :-0.4133354E+01 (-0.1046639E+00)
number of electron 674.0000008 magnetization 51.5490172
augmentation part 201.1433068 magnetization 35.6708301
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.732231 electrons x Angstroem
Tr[quadrupol] -14404.776906
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015686 eV
added-field ion interaction 43.580613 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13402E+01 rms(broyden)= 0.13401E+01
rms(prec ) = 0.15574E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6205
2.0246 0.8336 0.8336 0.6235 0.6235 0.3586 0.3586 0.1272 0.2109 0.2109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.21715334
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401074.46011677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.96074516
PAW double counting = 62258.72762598 -60640.39567894
entropy T*S EENTRO = -0.00763783
eigenvalues EBANDS = -2625.47939047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.48794271 eV
energy without entropy = -378.48030488 energy(sigma->0) = -378.48539677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10986
total energy-change (2. order) :-0.6224024E+01 (-0.1550625E+00)
number of electron 674.0000008 magnetization 49.9222879
augmentation part 200.6285252 magnetization 35.1991758
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.588021 electrons x Angstroem
Tr[quadrupol] -14406.451720
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010116 eV
added-field ion interaction 43.769743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16940E+01 rms(broyden)= 0.16940E+01
rms(prec ) = 0.21107E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6289
1.7884 1.1714 0.7814 0.7814 0.7809 0.3455 0.3455 0.3755 0.1273 0.2256
0.1954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.41185274
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401142.55838226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.95809917
PAW double counting = 62273.37985402 -60653.81090641
entropy T*S EENTRO = -0.01968217
eigenvalues EBANDS = -2562.02215902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.71196713 eV
energy without entropy = -384.69228496 energy(sigma->0) = -384.70540641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10553
total energy-change (2. order) :-0.1021917E+01 (-0.9010634E-01)
number of electron 674.0000008 magnetization 47.2753668
augmentation part 200.2709433 magnetization 31.8141174
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.454373 electrons x Angstroem
Tr[quadrupol] -14408.602675
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006040 eV
added-field ion interaction 22.976151 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12176E+01 rms(broyden)= 0.12176E+01
rms(prec ) = 0.15185E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6635
1.7845 1.7845 0.7309 0.7309 0.7266 0.7266 0.3507 0.3507 0.1273 0.2414
0.2178 0.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.62233681
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401222.88317690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.19783498
PAW double counting = 62188.45679246 -60567.08723297
entropy T*S EENTRO = -0.01097864
eigenvalues EBANDS = -2462.97881648
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.73388393 eV
energy without entropy = -385.72290529 energy(sigma->0) = -385.73022438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11204
total energy-change (2. order) :-0.4195749E+01 (-0.1287397E+00)
number of electron 674.0000008 magnetization 44.4132280
augmentation part 200.1063278 magnetization 29.5678431
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.288338 electrons x Angstroem
Tr[quadrupol] -14411.038185
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002432 eV
added-field ion interaction 10.278847 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86669E+00 rms(broyden)= 0.86666E+00
rms(prec ) = 0.10170E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6858
2.0074 2.0074 1.0274 0.6793 0.6793 0.6654 0.3578 0.3578 0.3655 0.1273
0.2384 0.2174 0.1846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.92864013
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401286.88271836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.04186653
PAW double counting = 62133.91240722 -60511.89424404
entropy T*S EENTRO = -0.00376607
eigenvalues EBANDS = -2387.98117487
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.92963265 eV
energy without entropy = -389.92586658 energy(sigma->0) = -389.92837730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11092
total energy-change (2. order) :-0.3987243E+01 (-0.1068479E+00)
number of electron 674.0000008 magnetization 41.2880468
augmentation part 200.2171927 magnetization 27.2608404
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.307739 electrons x Angstroem
Tr[quadrupol] -14411.793613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002771 eV
added-field ion interaction 16.479492 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68285E+00 rms(broyden)= 0.68284E+00
rms(prec ) = 0.77570E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7188
2.2033 2.2033 1.0802 0.7442 0.7442 0.7366 0.5320 0.3557 0.3557 0.3430
0.1273 0.2327 0.2186 0.1868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.12894712
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401287.30690312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.08094319
PAW double counting = 62097.53060977 -60476.10522092
entropy T*S EENTRO = -0.01121959
eigenvalues EBANDS = -2394.18338935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.91687610 eV
energy without entropy = -393.90565651 energy(sigma->0) = -393.91313624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11459
total energy-change (2. order) :-0.3823276E+01 (-0.1224590E+00)
number of electron 674.0000008 magnetization 39.3299279
augmentation part 200.4027780 magnetization 26.5965597
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.422904 electrons x Angstroem
Tr[quadrupol] -14411.142637
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005232 eV
added-field ion interaction 25.170189 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70504E+00 rms(broyden)= 0.70503E+00
rms(prec ) = 0.79360E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7106
2.2726 2.2726 0.9328 0.9328 0.7878 0.7878 0.4544 0.4544 0.3521 0.3521
0.1273 0.2981 0.2299 0.2186 0.1854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.81718195
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401251.57394286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.50949591
PAW double counting = 62004.24899046 -60383.11144111
entropy T*S EENTRO = -0.01648549
eigenvalues EBANDS = -2439.56330807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.74015241 eV
energy without entropy = -397.72366691 energy(sigma->0) = -397.73465724
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10790
total energy-change (2. order) :-0.1742821E+01 (-0.5015299E-01)
number of electron 674.0000008 magnetization 37.2515665
augmentation part 200.4663150 magnetization 25.2761682
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.457121 electrons x Angstroem
Tr[quadrupol] -14410.685219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006113 eV
added-field ion interaction 27.206726 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75701E+00 rms(broyden)= 0.75700E+00
rms(prec ) = 0.88517E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7179
2.3568 2.3568 0.8486 0.8486 0.9005 0.9005 0.6035 0.6035 0.3534 0.3534
0.3466 0.1273 0.2452 0.2378 0.2171 0.1864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.85283783
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401234.06557058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.52337560
PAW double counting = 61944.94431823 -60323.67681235
entropy T*S EENTRO = -0.01653768
eigenvalues EBANDS = -2459.99394150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.48297364 eV
energy without entropy = -399.46643595 energy(sigma->0) = -399.47746107
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11198
total energy-change (2. order) :-0.1861153E+01 (-0.4608276E-01)
number of electron 674.0000008 magnetization 32.9888716
augmentation part 200.4377107 magnetization 21.7832891
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.450987 electrons x Angstroem
Tr[quadrupol] -14410.580249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005950 eV
added-field ion interaction 25.496065 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83571E+00 rms(broyden)= 0.83571E+00
rms(prec ) = 0.10099E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7822
3.1401 2.2664 1.3091 1.3091 0.7085 0.7085 0.7135 0.7135 0.4468 0.3547
0.3547 0.1273 0.3028 0.2362 0.1856 0.2166 0.2036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.14234071
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401229.33422835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.40307123
PAW double counting = 61899.16714893 -60277.65841064
entropy T*S EENTRO = -0.01467106
eigenvalues EBANDS = -2463.99873394
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.34412631 eV
energy without entropy = -401.32945525 energy(sigma->0) = -401.33923595
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12387
total energy-change (2. order) :-0.3308683E+01 (-0.1320200E+00)
number of electron 674.0000008 magnetization 27.1738212
augmentation part 200.3225577 magnetization 17.5773985
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.376554 electrons x Angstroem
Tr[quadrupol] -14411.320019
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004148 eV
added-field ion interaction 21.288067 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91005E+00 rms(broyden)= 0.91005E+00
rms(prec ) = 0.11375E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8819
4.9186 2.1708 1.4546 1.4546 0.7371 0.7371 0.7223 0.7223 0.6300 0.3541
0.3541 0.3669 0.1273 0.2935 0.2315 0.2184 0.1862 0.1949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.93614447
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401238.81426094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.24746557
PAW double counting = 61825.85311952 -60204.00148227
entropy T*S EENTRO = -0.02296412
eigenvalues EBANDS = -2451.80018824
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.65280919 eV
energy without entropy = -404.62984507 energy(sigma->0) = -404.64515449
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13103
total energy-change (2. order) :-0.3381301E+01 (-0.1828302E+00)
number of electron 674.0000008 magnetization 23.2034313
augmentation part 200.1546784 magnetization 16.2893358
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.196178 electrons x Angstroem
Tr[quadrupol] -14414.102094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001126 eV
added-field ion interaction 9.920059 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78273E+00 rms(broyden)= 0.78271E+00
rms(prec ) = 0.92801E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9106
5.8787 2.2084 1.5111 1.5111 0.7478 0.7478 0.7646 0.7646 0.6152 0.3540
0.3540 0.3688 0.1273 0.2995 0.2302 0.2302 0.2169 0.1876 0.1840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.57115890
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401282.42592915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.51544534
PAW double counting = 61743.44727813 -60121.47191227
entropy T*S EENTRO = -0.02630902
eigenvalues EBANDS = -2397.59319905
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.03411030 eV
energy without entropy = -408.00780128 energy(sigma->0) = -408.02534063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11814
total energy-change (2. order) :-0.2121461E+01 (-0.6430301E-01)
number of electron 674.0000008 magnetization 22.8321119
augmentation part 200.0683954 magnetization 17.6662323
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.019422 electrons x Angstroem
Tr[quadrupol] -14416.181081
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction 0.808267 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65021E+00 rms(broyden)= 0.65020E+00
rms(prec ) = 0.73271E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8707
5.9282 2.2131 1.5159 1.5159 0.7482 0.7482 0.7686 0.7686 0.6083 0.3539
0.3539 0.3629 0.2972 0.1273 0.2301 0.2197 0.2075 0.1869 0.1683 0.0909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.46048119
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401315.52969225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.60915534
PAW double counting = 61671.12324564 -60048.89202788
entropy T*S EENTRO = -0.02393004
eigenvalues EBANDS = -2355.85215963
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.15557083 eV
energy without entropy = -410.13164079 energy(sigma->0) = -410.14759415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10787
total energy-change (2. order) :-0.5022967E+00 (-0.2920747E-02)
number of electron 674.0000008 magnetization 21.3080632
augmentation part 200.0595164 magnetization 16.3158641
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.005143 electrons x Angstroem
Tr[quadrupol] -14416.432144
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.183330 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64304E+00 rms(broyden)= 0.64304E+00
rms(prec ) = 0.72414E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8713
6.1227 2.2255 1.5214 1.5214 0.7488 0.7488 0.7668 0.7668 0.6223 0.3506
0.3506 0.3540 0.3540 0.3666 0.1273 0.2980 0.2178 0.2299 0.2299 0.1858
0.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.46889497
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401319.00394482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.13266430
PAW double counting = 61664.64183588 -60042.37973682
entropy T*S EENTRO = -0.02318323
eigenvalues EBANDS = -2351.44375460
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.65786751 eV
energy without entropy = -410.63468427 energy(sigma->0) = -410.65013976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11134
total energy-change (2. order) :-0.5944744E+00 (-0.6902319E-02)
number of electron 674.0000008 magnetization 19.1742487
augmentation part 200.0372884 magnetization 14.9102793
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.073909 electrons x Angstroem
Tr[quadrupol] -14417.428991
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000160 eV
added-field ion interaction -2.414241 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63689E+00 rms(broyden)= 0.63689E+00
rms(prec ) = 0.69912E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8427
6.1687 2.2295 1.5236 1.5236 0.7485 0.7485 0.7661 0.7661 0.6246 0.4029
0.4029 0.3541 0.3541 0.3676 0.1273 0.2983 0.2178 0.2302 0.2302 0.1857
0.1877 0.0807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.23782433
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401331.32525167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.59982087
PAW double counting = 61639.97391508 -60017.61811464
entropy T*S EENTRO = -0.01915091
eigenvalues EBANDS = -2337.05074178
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.25234191 eV
energy without entropy = -411.23319100 energy(sigma->0) = -411.24595828
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11732
total energy-change (2. order) :-0.7819237E+00 (-0.9377390E-02)
number of electron 674.0000008 magnetization 18.0515885
augmentation part 200.0225582 magnetization 14.7083878
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.159538 electrons x Angstroem
Tr[quadrupol] -14418.694242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000745 eV
added-field ion interaction -4.259291 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60056E+00 rms(broyden)= 0.60056E+00
rms(prec ) = 0.64063E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8223
6.1198 2.2257 1.5185 1.5185 0.7496 0.7496 0.7657 0.7657 0.6278 0.3520
0.4117 0.4117 0.3541 0.3541 0.3676 0.1273 0.2985 0.2179 0.2314 0.2314
0.1858 0.1879 0.1400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.39218947
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401345.64843054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.86875938
PAW double counting = 61607.82660101 -59985.37660450
entropy T*S EENTRO = -0.01139323
eigenvalues EBANDS = -2321.03474399
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.03426558 eV
energy without entropy = -412.02287235 energy(sigma->0) = -412.03046784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10722
total energy-change (2. order) :-0.5332890E+00 (-0.2303933E-02)
number of electron 674.0000008 magnetization 14.6583023
augmentation part 200.0105275 magnetization 11.7459963
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.200301 electrons x Angstroem
Tr[quadrupol] -14419.228326
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001174 eV
added-field ion interaction -4.749942 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58726E+00 rms(broyden)= 0.58726E+00
rms(prec ) = 0.62584E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9388
6.8096 2.1303 1.5622 1.5622 1.5139 1.5139 0.7498 0.7498 0.7676 0.7676
0.6385 0.5208 0.5208 0.3543 0.3543 0.3594 0.1273 0.2996 0.2416 0.2319
0.2181 0.1862 0.1892 0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.90110961
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401351.81177540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.36465266
PAW double counting = 61595.95617174 -59973.47337434
entropy T*S EENTRO = -0.00573352
eigenvalues EBANDS = -2314.44796213
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.56755458 eV
energy without entropy = -412.56182106 energy(sigma->0) = -412.56564340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13164
total energy-change (2. order) :-0.8723543E+00 (-0.1344207E-01)
number of electron 674.0000008 magnetization 6.6034775
augmentation part 200.0004211 magnetization 4.5700653
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.257008 electrons x Angstroem
Tr[quadrupol] -14420.166007
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001932 eV
added-field ion interaction -16.830146 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51019E+00 rms(broyden)= 0.51018E+00
rms(prec ) = 0.54006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1298
10.8217 2.5132 2.5132 1.9254 1.2144 1.2144 0.7501 0.7501 0.8201 0.8201
0.7264 0.5715 0.5715 0.3543 0.3543 0.3664 0.1273 0.2992 0.2992 0.2434
0.2320 0.2180 0.1863 0.1893 0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.82014749
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401365.90361597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.52479503
PAW double counting = 61580.07881998 -59957.66995072
entropy T*S EENTRO = 0.01320696
eigenvalues EBANDS = -2288.25266846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.43990887 eV
energy without entropy = -413.45311583 energy(sigma->0) = -413.44431119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15011
total energy-change (2. order) :-0.1019214E+01 (-0.3482480E-01)
number of electron 674.0000008 magnetization 3.8359115
augmentation part 200.0008412 magnetization 3.0710377
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.496578 electrons x Angstroem
Tr[quadrupol] -14423.175458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007214 eV
added-field ion interaction -39.926301 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41395E+00 rms(broyden)= 0.41394E+00
rms(prec ) = 0.44390E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2023
13.6253 2.4415 2.4415 1.9035 1.1887 1.1887 0.8717 0.8717 0.7504 0.7504
0.6408 0.6408 0.5085 0.4947 0.3543 0.3543 0.3574 0.1273 0.3011 0.2443
0.2321 0.1862 0.1893 0.2179 0.2146 0.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.71871040
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401402.50923140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.48881935
PAW double counting = 61559.14631569 -59937.06069026
entropy T*S EENTRO = 0.00407016
eigenvalues EBANDS = -2228.19647327
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.45912252 eV
energy without entropy = -414.46319268 energy(sigma->0) = -414.46047924
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13352
total energy-change (2. order) :-0.1284103E+00 (-0.9911623E-02)
number of electron 674.0000008 magnetization 4.3849090
augmentation part 199.9867371 magnetization 4.1373182
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.605681 electrons x Angstroem
Tr[quadrupol] -14424.375552
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010732 eV
added-field ion interaction -50.505657 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34903E+00 rms(broyden)= 0.34902E+00
rms(prec ) = 0.37506E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2365
15.2120 2.1442 2.1442 1.9431 1.4197 1.4197 0.9504 0.9504 0.7506 0.7506
0.7064 0.7064 0.5340 0.5340 0.3543 0.3543 0.3676 0.1273 0.3088 0.2969
0.2416 0.2321 0.2181 0.1863 0.1892 0.1791 0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.13583655
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401418.83139383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.32770695
PAW double counting = 61559.42316274 -59937.42624785
entropy T*S EENTRO = 0.00674453
eigenvalues EBANDS = -2201.17269872
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.58753282 eV
energy without entropy = -414.59427735 energy(sigma->0) = -414.58978099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13034
total energy-change (2. order) :-0.5981594E+00 (-0.1011722E-01)
number of electron 674.0000008 magnetization 4.3548967
augmentation part 199.9590983 magnetization 3.7969235
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.625208 electrons x Angstroem
Tr[quadrupol] -14424.186596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011435 eV
added-field ion interaction -53.999306 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29576E+00 rms(broyden)= 0.29575E+00
rms(prec ) = 0.33569E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2905
16.8480 1.9655 1.9655 1.9352 1.7849 1.7849 1.0432 1.0432 0.7501 0.7501
0.7377 0.7377 0.5324 0.5324 0.5338 0.3543 0.3543 0.3665 0.1273 0.2983
0.2873 0.2413 0.2320 0.2181 0.1862 0.1892 0.1634 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.64148359
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401417.25204970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.75662731
PAW double counting = 61579.22519347 -59957.14721611
entropy T*S EENTRO = 0.00426932
eigenvalues EBANDS = -2199.36335688
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.18569217 eV
energy without entropy = -415.18996150 energy(sigma->0) = -415.18711528
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12070
total energy-change (2. order) :-0.3279573E+00 (-0.5852048E-02)
number of electron 674.0000008 magnetization 3.5169406
augmentation part 199.9597709 magnetization 2.9079362
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.641168 electrons x Angstroem
Tr[quadrupol] -14423.935895
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012027 eV
added-field ion interaction -55.377778 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27409E+00 rms(broyden)= 0.27409E+00
rms(prec ) = 0.30941E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3463
18.9074 2.1481 2.1481 1.8928 1.6674 1.6674 1.1921 1.1921 0.7506 0.7506
0.7803 0.7803 0.6081 0.5348 0.5348 0.3543 0.3543 0.3684 0.1273 0.3303
0.2976 0.2551 0.2400 0.2323 0.2181 0.1862 0.1893 0.1632 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.26242098
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401406.23355961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.33756223
PAW double counting = 61601.63835641 -59979.66614944
entropy T*S EENTRO = 0.00566952
eigenvalues EBANDS = -2208.80730642
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.51364952 eV
energy without entropy = -415.51931904 energy(sigma->0) = -415.51553936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11545
total energy-change (2. order) :-0.3956194E+00 (-0.3914034E-02)
number of electron 674.0000008 magnetization 2.7855194
augmentation part 200.0052629 magnetization 2.3178348
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.644283 electrons x Angstroem
Tr[quadrupol] -14423.582709
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012144 eV
added-field ion interaction -55.646851 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24772E+00 rms(broyden)= 0.24772E+00
rms(prec ) = 0.27765E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3781
20.6259 2.1170 2.1170 1.7367 1.7367 1.7054 1.2984 1.2984 0.7513 0.7513
0.8269 0.8269 0.6113 0.5529 0.5529 0.3543 0.3543 0.4406 0.3683 0.1273
0.2937 0.2937 0.2412 0.2322 0.2181 0.1862 0.1893 0.2016 0.1634 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.99323081
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401386.21308027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.75974520
PAW double counting = 61614.64323264 -59992.87107714
entropy T*S EENTRO = 0.00635674
eigenvalues EBANDS = -2228.17703370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.90926891 eV
energy without entropy = -415.91562564 energy(sigma->0) = -415.91138782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10728
total energy-change (2. order) :-0.1864127E+00 (-0.1795930E-02)
number of electron 674.0000008 magnetization 2.4501974
augmentation part 200.0410027 magnetization 2.1148263
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.638950 electrons x Angstroem
Tr[quadrupol] -14423.452217
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011944 eV
added-field ion interaction -53.279848 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19654E+00 rms(broyden)= 0.19654E+00
rms(prec ) = 0.22268E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3980
21.7989 2.0791 2.0791 1.9947 1.9947 1.4768 1.3398 1.3398 0.8745 0.8745
0.7510 0.7510 0.6176 0.6176 0.5467 0.5467 0.3543 0.3543 0.3698 0.1273
0.3178 0.3022 0.2619 0.2390 0.2321 0.2181 0.1862 0.1892 0.1739 0.1633
0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.36043339
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401371.97330456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.44096154
PAW double counting = 61622.71359196 -60001.09735674
entropy T*S EENTRO = 0.00414932
eigenvalues EBANDS = -2244.49351337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09568165 eV
energy without entropy = -416.09983098 energy(sigma->0) = -416.09706476
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10461
total energy-change (2. order) :-0.1730218E+00 (-0.9893796E-03)
number of electron 674.0000008 magnetization 2.3474984
augmentation part 200.0643829 magnetization 2.0797753
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.606114 electrons x Angstroem
Tr[quadrupol] -14423.073594
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010748 eV
added-field ion interaction -48.733370 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16406E+00 rms(broyden)= 0.16405E+00
rms(prec ) = 0.18994E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3826
22.0257 2.1077 2.1077 2.0311 2.0311 1.4629 1.3771 1.3771 0.8801 0.8801
0.7505 0.7505 0.6668 0.6668 0.5326 0.4821 0.4821 0.3543 0.3543 0.3651
0.1273 0.3076 0.2982 0.2562 0.2399 0.2321 0.2181 0.1863 0.1893 0.1731
0.1634 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.90810789
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401355.38580838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.17166594
PAW double counting = 61634.54269179 -60013.05169847
entropy T*S EENTRO = 0.00402930
eigenvalues EBANDS = -2265.40704828
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26870341 eV
energy without entropy = -416.27273271 energy(sigma->0) = -416.27004651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10368
total energy-change (2. order) :-0.1362768E+00 (-0.5203302E-03)
number of electron 674.0000008 magnetization 1.9189564
augmentation part 200.0738343 magnetization 1.6650853
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.570910 electrons x Angstroem
Tr[quadrupol] -14422.663605
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009535 eV
added-field ion interaction -44.199472 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14650E+00 rms(broyden)= 0.14650E+00
rms(prec ) = 0.17280E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3925
22.5168 2.3966 2.3966 1.7817 1.7817 1.5286 1.5286 1.4745 0.9313 0.9313
0.7501 0.7501 0.7905 0.7905 0.5705 0.5352 0.5352 0.3543 0.3543 0.3649
0.3521 0.1273 0.2969 0.2969 0.2181 0.2489 0.2322 0.2391 0.1863 0.1893
0.1725 0.1634 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.44321820
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401340.92304107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97208747
PAW double counting = 61645.60936955 -60024.19033268
entropy T*S EENTRO = 0.00355119
eigenvalues EBANDS = -2284.26918970
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40498022 eV
energy without entropy = -416.40853141 energy(sigma->0) = -416.40616395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11557
total energy-change (2. order) :-0.1340984E+00 (-0.1029906E-02)
number of electron 674.0000008 magnetization 1.4274747
augmentation part 200.0938327 magnetization 1.2469283
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.507019 electrons x Angstroem
Tr[quadrupol] -14421.838610
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007521 eV
added-field ion interaction -37.740336 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13383E+00 rms(broyden)= 0.13383E+00
rms(prec ) = 0.16544E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3928
22.9722 2.5550 2.5550 1.6512 1.6512 1.6286 1.6286 1.5160 0.9920 0.9920
0.7505 0.7505 0.8324 0.8324 0.5495 0.5495 0.5623 0.3543 0.3543 0.4599
0.3701 0.1273 0.3233 0.3006 0.2807 0.2181 0.2322 0.2482 0.2391 0.1863
0.1893 0.1727 0.1634 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.90436929
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401313.52144381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.71595788
PAW double counting = 61658.23939236 -60036.91571786
entropy T*S EENTRO = 0.00266762
eigenvalues EBANDS = -2317.91366094
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.53907864 eV
energy without entropy = -416.54174627 energy(sigma->0) = -416.53996785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11033
total energy-change (2. order) :-0.3689658E-01 (-0.6370113E-03)
number of electron 674.0000008 magnetization 1.1328138
augmentation part 200.1140807 magnetization 1.0357187
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.461866 electrons x Angstroem
Tr[quadrupol] -14421.145700
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006241 eV
added-field ion interaction -33.001256 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12200E+00 rms(broyden)= 0.12199E+00
rms(prec ) = 0.15331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3845
23.1962 2.6153 2.6153 1.6977 1.6977 1.5889 1.5889 1.6118 1.0553 1.0553
0.7510 0.7510 0.8772 0.8772 0.5929 0.5929 0.5454 0.5454 0.3543 0.3543
0.3691 0.3464 0.1273 0.2965 0.2965 0.2575 0.2181 0.2394 0.2326 0.2326
0.1863 0.1893 0.1727 0.1634 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.64472839
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401290.57548926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57566583
PAW double counting = 61661.68210307 -60040.40209130
entropy T*S EENTRO = 0.00185886
eigenvalues EBANDS = -2345.45210761
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57597523 eV
energy without entropy = -416.57783408 energy(sigma->0) = -416.57659485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10976
total energy-change (2. order) :-0.5243301E-01 (-0.4712954E-03)
number of electron 674.0000008 magnetization 0.9574528
augmentation part 200.1305399 magnetization 0.9033202
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.419751 electrons x Angstroem
Tr[quadrupol] -14420.446444
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005155 eV
added-field ion interaction -28.739706 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11094E+00 rms(broyden)= 0.11094E+00
rms(prec ) = 0.13792E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3723
23.2556 2.5936 2.5936 1.9157 1.6952 1.6952 1.6320 1.6320 1.1312 1.1312
0.8923 0.8923 0.7510 0.7510 0.6230 0.6230 0.5554 0.5554 0.3543 0.3543
0.3917 0.3694 0.1273 0.3139 0.3020 0.2812 0.2181 0.2322 0.2474 0.2394
0.1863 0.1893 0.1634 0.1650 0.1729 0.1748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.90736460
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401269.97750463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44562809
PAW double counting = 61661.90206334 -60040.63467296
entropy T*S EENTRO = 0.00218432
eigenvalues EBANDS = -2370.22282780
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62840824 eV
energy without entropy = -416.63059256 energy(sigma->0) = -416.62913634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12050
total energy-change (2. order) :-0.1291916E+00 (-0.8937609E-03)
number of electron 674.0000008 magnetization 1.1755350
augmentation part 200.1544084 magnetization 1.1186379
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.340155 electrons x Angstroem
Tr[quadrupol] -14419.102164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003385 eV
added-field ion interaction -21.260064 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75811E-01 rms(broyden)= 0.75809E-01
rms(prec ) = 0.91419E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3724
23.1857 2.6200 2.5942 2.5942 1.7046 1.7046 1.6381 1.6381 1.1933 1.1933
0.8907 0.8907 0.7507 0.7507 0.6837 0.6837 0.5780 0.5277 0.5277 0.3543
0.3543 0.3730 0.3568 0.1273 0.3090 0.2995 0.2746 0.2181 0.2322 0.2465
0.2388 0.1863 0.1893 0.1728 0.1634 0.1649 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.38877654
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401234.89242431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20738431
PAW double counting = 61662.20580434 -60040.93792907
entropy T*S EENTRO = 0.00157068
eigenvalues EBANDS = -2412.68013918
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75759987 eV
energy without entropy = -416.75917056 energy(sigma->0) = -416.75812343
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12126
total energy-change (2. order) :-0.1099228E+00 (-0.9016999E-03)
number of electron 674.0000008 magnetization 1.3202107
augmentation part 200.1702969 magnetization 1.1730334
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.237771 electrons x Angstroem
Tr[quadrupol] -14417.512759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001654 eV
added-field ion interaction -12.732712 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55947E-01 rms(broyden)= 0.55944E-01
rms(prec ) = 0.63194E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3653
23.2034 3.4579 2.4370 2.4370 1.7185 1.7185 1.6274 1.6274 1.2227 1.2227
0.8989 0.8989 0.7506 0.7506 0.7193 0.7193 0.5658 0.5302 0.5302 0.3543
0.3543 0.4168 0.3705 0.3705 0.1273 0.3004 0.3004 0.2725 0.2181 0.2322
0.2391 0.2462 0.1863 0.1893 0.1727 0.1634 0.1649 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.91785996
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401198.32255956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01824111
PAW double counting = 61669.29028462 -60048.04404732
entropy T*S EENTRO = 0.00154438
eigenvalues EBANDS = -2457.67820267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.86752268 eV
energy without entropy = -416.86906706 energy(sigma->0) = -416.86803747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11658
total energy-change (2. order) :-0.3328769E-01 (-0.6053737E-03)
number of electron 674.0000008 magnetization 1.1473625
augmentation part 200.1852697 magnetization 0.9315509
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.148987 electrons x Angstroem
Tr[quadrupol] -14416.098892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000649 eV
added-field ion interaction -6.644746 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48307E-01 rms(broyden)= 0.48304E-01
rms(prec ) = 0.49839E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3777
23.3529 4.2052 2.3429 2.3429 1.7374 1.7374 1.5959 1.5959 1.3004 1.3004
0.9528 0.9528 0.7507 0.7507 0.8656 0.8656 0.6191 0.6191 0.5562 0.5562
0.3543 0.3543 0.3820 0.3666 0.1273 0.3105 0.2989 0.2950 0.2650 0.2181
0.2322 0.2460 0.2389 0.1863 0.1893 0.1727 0.1634 0.1649 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.00683028
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401167.13186949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92118260
PAW double counting = 61676.04361917 -60054.83731315
entropy T*S EENTRO = 0.00156273
eigenvalues EBANDS = -2494.85417931
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90081037 eV
energy without entropy = -416.90237309 energy(sigma->0) = -416.90133128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11001
total energy-change (2. order) :-0.5529148E-01 (-0.3072151E-03)
number of electron 674.0000008 magnetization 0.8556498
augmentation part 200.2004266 magnetization 0.6489312
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.091888 electrons x Angstroem
Tr[quadrupol] -14415.017187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000247 eV
added-field ion interaction -3.275676 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44677E-01 rms(broyden)= 0.44675E-01
rms(prec ) = 0.47413E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4036
23.4259 5.3188 2.5068 2.5068 1.7556 1.7556 1.5732 1.5732 1.4810 1.4810
0.9500 0.9500 0.7507 0.7507 0.9019 0.9019 0.6493 0.6493 0.5567 0.5567
0.3543 0.3543 0.4547 0.3762 0.3578 0.1273 0.3080 0.2999 0.2827 0.2181
0.2569 0.2322 0.2388 0.2460 0.1863 0.1893 0.1727 0.1634 0.1649 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.37630276
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401143.85684513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81348393
PAW double counting = 61679.12477919 -60057.97110493
entropy T*S EENTRO = 0.00146546
eigenvalues EBANDS = -2521.39353994
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95610184 eV
energy without entropy = -416.95756731 energy(sigma->0) = -416.95659033
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10904
total energy-change (2. order) :-0.9953926E-01 (-0.2282593E-03)
number of electron 674.0000008 magnetization 0.6879412
augmentation part 200.2096281 magnetization 0.5215901
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.059392 electrons x Angstroem
Tr[quadrupol] -14413.894624
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000103 eV
added-field ion interaction -4.420851 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50075E-01 rms(broyden)= 0.50074E-01
rms(prec ) = 0.61483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4258
23.3920 6.9008 2.5489 2.5489 1.7664 1.7664 1.5236 1.5236 1.5421 1.5421
0.9818 0.9818 0.7507 0.7507 0.9679 0.7871 0.7100 0.7100 0.5721 0.5721
0.5763 0.3543 0.3543 0.3944 0.1273 0.3583 0.3473 0.3031 0.3031 0.2752
0.2181 0.2322 0.2500 0.2390 0.2451 0.1863 0.1893 0.1727 0.1634 0.1649
0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.23127088
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401124.61213527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67813766
PAW double counting = 61682.06242130 -60060.95642246
entropy T*S EENTRO = 0.00116319
eigenvalues EBANDS = -2539.40943320
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05564110 eV
energy without entropy = -417.05680429 energy(sigma->0) = -417.05602883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10981
total energy-change (2. order) :-0.9090649E-01 (-0.1714743E-03)
number of electron 674.0000008 magnetization 0.3252081
augmentation part 200.2078459 magnetization 0.1852629
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.012195 electrons x Angstroem
Tr[quadrupol] -14413.277902
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.580293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38699E-01 rms(broyden)= 0.38698E-01
rms(prec ) = 0.42541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4624
23.7726 8.3278 2.3787 2.3787 2.3756 1.7024 1.7024 1.6362 1.6362 1.1665
1.1665 1.0296 1.0296 0.7507 0.7507 0.8725 0.8725 0.6193 0.6193 0.5768
0.5768 0.4915 0.3543 0.3543 0.3678 0.3678 0.1273 0.3216 0.2991 0.2991
0.2743 0.2181 0.2322 0.2390 0.2475 0.2444 0.1863 0.1893 0.1727 0.1634
0.1649 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.07192790
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401111.93906199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57454626
PAW double counting = 61688.59518114 -60067.52966456
entropy T*S EENTRO = 0.00119894
eigenvalues EBANDS = -2555.87003209
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14654759 eV
energy without entropy = -417.14774654 energy(sigma->0) = -417.14694724
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11413
total energy-change (2. order) :-0.6547887E-01 (-0.2323289E-03)
number of electron 674.0000008 magnetization -0.0249645
augmentation part 200.2063602 magnetization -0.0869988
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.010259 electrons x Angstroem
Tr[quadrupol] -14412.873997
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.763621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39221E-01 rms(broyden)= 0.39221E-01
rms(prec ) = 0.46470E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4855
24.1126 9.1661 2.5196 2.4907 2.4907 1.6799 1.6799 1.7121 1.7121 1.3115
1.3115 0.9905 0.9905 0.9017 0.9017 0.7507 0.7507 0.6667 0.6667 0.5610
0.5610 0.5590 0.3543 0.3543 0.4143 0.3725 0.3600 0.1273 0.3111 0.2998
0.2998 0.2720 0.2181 0.2322 0.2477 0.2390 0.2434 0.1863 0.1893 0.1727
0.1634 0.1649 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.88860158
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401105.83040625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.50233777
PAW double counting = 61692.52321789 -60071.49555217
entropy T*S EENTRO = 0.00077343
eigenvalues EBANDS = -2561.75035553
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21202647 eV
energy without entropy = -417.21279989 energy(sigma->0) = -417.21228428
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11446
total energy-change (2. order) :-0.2293321E-01 (-0.2036680E-03)
number of electron 674.0000008 magnetization -0.1523637
augmentation part 200.2029280 magnetization -0.1347256
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.017046 electrons x Angstroem
Tr[quadrupol] -14412.948098
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction -0.811111 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30144E-01 rms(broyden)= 0.30144E-01
rms(prec ) = 0.34708E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5029
24.2666 10.0438 2.4764 2.4764 2.2904 2.0137 2.0137 1.6883 1.6883 1.4177
1.4177 1.0356 1.0356 0.9200 0.9200 0.7507 0.7507 0.7107 0.7107 0.5670
0.5670 0.5280 0.5280 0.3543 0.3543 0.3775 0.3651 0.1273 0.3446 0.3033
0.3033 0.2879 0.2697 0.2181 0.2322 0.2390 0.2471 0.2431 0.1863 0.1893
0.1727 0.1634 0.1649 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.84110606
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401108.18128642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48789278
PAW double counting = 61691.22919834 -60070.20369983
entropy T*S EENTRO = 0.00081703
eigenvalues EBANDS = -2559.35834444
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23495968 eV
energy without entropy = -417.23577670 energy(sigma->0) = -417.23523202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11188
total energy-change (2. order) :-0.1476744E-01 (-0.1308596E-03)
number of electron 674.0000008 magnetization -0.1596580
augmentation part 200.1964355 magnetization -0.1119046
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.036469 electrons x Angstroem
Tr[quadrupol] -14413.082415
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000039 eV
added-field ion interaction -1.300052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28331E-01 rms(broyden)= 0.28331E-01
rms(prec ) = 0.33981E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4892
24.2608 8.4821 2.8327 2.0578 2.0578 1.7340 1.7340 1.9433 1.2555 1.2555
0.8774 0.8774 0.8606 0.8606 0.6522 0.6522 0.5279 0.5279 0.5212 0.5212
0.4111 0.1302 0.3811 0.3614 0.3454 0.1721 0.1665 0.1634 0.1649 0.1874
0.1894 0.3148 0.2989 0.2989 0.2751 0.2301 0.2573 0.2392 0.2428 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.35213472
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401112.17993827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49048485
PAW double counting = 61688.67235065 -60067.62192571
entropy T*S EENTRO = 0.00088096
eigenvalues EBANDS = -2554.91307114
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24972712 eV
energy without entropy = -417.25060808 energy(sigma->0) = -417.25002077
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12193
total energy-change (2. order) : 0.2175492E-01 (-0.2134428E-03)
number of electron 674.0000008 magnetization 0.0123525
augmentation part 200.1811943 magnetization 0.0686416
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.088415 electrons x Angstroem
Tr[quadrupol] -14413.612603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000229 eV
added-field ion interaction -5.526026 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16680E-01 rms(broyden)= 0.16678E-01
rms(prec ) = 0.19907E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4907
23.9542 9.1854 2.8680 2.2094 2.2094 1.7066 1.7066 1.9229 1.2926 1.2926
0.8894 0.8894 0.9194 0.9194 0.7311 0.7311 0.5955 0.5955 0.5352 0.4823
0.4823 0.1306 0.3890 0.3598 0.3598 0.3330 0.1634 0.1649 0.1666 0.1721
0.1875 0.1894 0.3022 0.3022 0.2965 0.2723 0.2301 0.2538 0.2392 0.2431
0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.12597111
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401128.85236036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56701645
PAW double counting = 61683.49906831 -60062.39789326
entropy T*S EENTRO = 0.00112265
eigenvalues EBANDS = -2534.12025391
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22797220 eV
energy without entropy = -417.22909485 energy(sigma->0) = -417.22834641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11190
total energy-change (2. order) :-0.2889288E-01 (-0.8921269E-04)
number of electron 674.0000008 magnetization 0.0629121
augmentation part 200.1762806 magnetization 0.0781193
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.095544 electrons x Angstroem
Tr[quadrupol] -14413.569596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000267 eV
added-field ion interaction -7.111860 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10589E-01 rms(broyden)= 0.10588E-01
rms(prec ) = 0.12476E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4909
23.9476 9.7368 2.8800 2.2949 2.2949 1.7114 1.7114 1.9136 1.3525 1.3525
1.0177 1.0177 0.9141 0.9141 0.6961 0.6961 0.6163 0.6163 0.5355 0.5038
0.5038 0.1239 0.3966 0.3618 0.3618 0.3580 0.3580 0.1721 0.1666 0.1634
0.1649 0.1876 0.1892 0.3039 0.3039 0.2965 0.2727 0.2301 0.2392 0.2425
0.2506 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.54009810
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401130.89881922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55278718
PAW double counting = 61682.98752342 -60061.86687822
entropy T*S EENTRO = 0.00110111
eigenvalues EBANDS = -2530.52203426
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25686507 eV
energy without entropy = -417.25796618 energy(sigma->0) = -417.25723211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11134
total energy-change (2. order) :-0.2832058E-01 (-0.5597383E-04)
number of electron 674.0000008 magnetization -0.0260651
augmentation part 200.1745801 magnetization -0.0265080
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.104000 electrons x Angstroem
Tr[quadrupol] -14413.573296
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000316 eV
added-field ion interaction -8.051590 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75576E-02 rms(broyden)= 0.75570E-02
rms(prec ) = 0.86233E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4936
24.2073 10.1649 2.8630 2.3686 2.3686 1.7366 1.7366 1.8107 1.3892 1.3892
1.1098 1.1098 0.9217 0.9217 0.7189 0.7189 0.6290 0.6290 0.5560 0.5560
0.5636 0.1225 0.4093 0.3867 0.3867 0.3595 0.3595 0.1721 0.1666 0.1634
0.1649 0.1876 0.1892 0.3030 0.3030 0.3105 0.2923 0.2730 0.2301 0.2392
0.2420 0.2492 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.60031858
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401132.23107109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52836574
PAW double counting = 61680.88699613 -60059.74891174
entropy T*S EENTRO = 0.00115902
eigenvalues EBANDS = -2528.27139910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.28518565 eV
energy without entropy = -417.28634467 energy(sigma->0) = -417.28557199
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10644
total energy-change (2. order) :-0.2606795E-01 (-0.2955955E-04)
number of electron 674.0000008 magnetization -0.0390622
augmentation part 200.1770919 magnetization -0.0247144
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.113287 electrons x Angstroem
Tr[quadrupol] -14413.574424
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000375 eV
added-field ion interaction -9.108629 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72771E-02 rms(broyden)= 0.72768E-02
rms(prec ) = 0.97942E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5100
24.1471 11.0235 2.7411 2.6010 2.6010 1.7585 1.7585 1.8563 1.3893 1.3893
1.2626 1.2626 0.9197 0.9197 0.8705 0.6463 0.6463 0.6556 0.6556 0.5333
0.5333 0.5315 0.4328 0.1225 0.3871 0.3671 0.3671 0.3536 0.1721 0.1666
0.1634 0.1649 0.1876 0.1892 0.3051 0.3051 0.2989 0.2789 0.2716 0.2302
0.2391 0.2417 0.2462 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.54322072
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401132.55855438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49663312
PAW double counting = 61677.81581025 -60056.66719484
entropy T*S EENTRO = 0.00120960
eigenvalues EBANDS = -2526.89173487
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31125360 eV
energy without entropy = -417.31246320 energy(sigma->0) = -417.31165680
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10380
total energy-change (2. order) :-0.1829817E-01 (-0.2476631E-04)
number of electron 674.0000008 magnetization -0.0890274
augmentation part 200.1777064 magnetization -0.0758222
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.122453 electrons x Angstroem
Tr[quadrupol] -14413.631734
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000439 eV
added-field ion interaction -9.480196 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74331E-02 rms(broyden)= 0.74328E-02
rms(prec ) = 0.10416E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3450
18.5149 7.8336 2.2052 2.2052 2.3942 2.3942 2.1561 1.9595 1.0562 1.0562
0.9095 0.9095 0.7159 0.7159 0.7302 0.7302 0.6561 0.5559 0.5559 0.4062
0.3871 0.3871 0.3581 0.1601 0.1740 0.1685 0.1636 0.1650 0.1893 0.2078
0.3048 0.3048 0.3069 0.2970 0.2970 0.2395 0.2584 0.2451 0.2480 0.2756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.17159041
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401133.72069428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47720212
PAW double counting = 61676.03143931 -60054.87420852
entropy T*S EENTRO = 0.00125367
eigenvalues EBANDS = -2525.36549128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32955177 eV
energy without entropy = -417.33080543 energy(sigma->0) = -417.32996965
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8949
total energy-change (2. order) :-0.1196402E-02 (-0.6565231E-05)
number of electron 674.0000008 magnetization -0.0179868
augmentation part 200.1785093 magnetization 0.0063104
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.126759 electrons x Angstroem
Tr[quadrupol] -14413.712061
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000470 eV
added-field ion interaction -9.813592 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46537E-02 rms(broyden)= 0.46533E-02
rms(prec ) = 0.48732E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3760
18.5378 9.0769 2.2564 2.2564 2.6692 2.6692 2.0468 2.0468 1.0590 1.0590
0.9064 0.9064 0.8852 0.8852 0.6886 0.6886 0.6499 0.5779 0.5271 0.5271
0.4084 0.1346 0.3834 0.3586 0.3382 0.3382 0.1729 0.1635 0.1671 0.1649
0.1897 0.2079 0.3230 0.3001 0.3001 0.2861 0.2746 0.2397 0.2535 0.2447
0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.83816343
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401135.21587324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47712075
PAW double counting = 61676.48515871 -60055.33718817
entropy T*S EENTRO = 0.00127121
eigenvalues EBANDS = -2523.52875767
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33074817 eV
energy without entropy = -417.33201938 energy(sigma->0) = -417.33117190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9746
total energy-change (2. order) :-0.4516666E-02 (-0.1348263E-04)
number of electron 674.0000008 magnetization -0.0042103
augmentation part 200.1769046 magnetization 0.0037179
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.133431 electrons x Angstroem
Tr[quadrupol] -14413.805077
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000521 eV
added-field ion interaction -9.533921 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22410E-02 rms(broyden)= 0.22405E-02
rms(prec ) = 0.27378E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3903
18.6311 9.9401 2.7697 2.7697 2.2309 2.2309 2.1467 2.1467 1.0883 1.0883
0.9209 0.9209 0.8857 0.8857 0.6702 0.6702 0.6826 0.5901 0.5901 0.5833
0.4735 0.3883 0.3883 0.1359 0.3692 0.3375 0.3375 0.1635 0.1670 0.1649
0.1727 0.1900 0.2078 0.3153 0.2996 0.2996 0.2806 0.2745 0.2396 0.2521
0.2443 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.11778341
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401137.05902822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47900141
PAW double counting = 61676.43920429 -60055.28659110
entropy T*S EENTRO = 0.00127686
eigenvalues EBANDS = -2521.97626830
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33526483 eV
energy without entropy = -417.33654170 energy(sigma->0) = -417.33569045
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8060
total energy-change (2. order) :-0.1694076E-02 (-0.3574179E-05)
number of electron 674.0000008 magnetization -0.0086406
augmentation part 200.1769890 magnetization -0.0045054
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.136906 electrons x Angstroem
Tr[quadrupol] -14413.857144
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000548 eV
added-field ion interaction -9.373735 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15558E-02 rms(broyden)= 0.15554E-02
rms(prec ) = 0.19856E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3912
18.6330 10.2896 3.1072 2.2083 2.2083 2.6766 2.2143 2.2143 1.1606 1.1606
0.8925 0.8925 0.9021 0.9021 0.8667 0.6611 0.6611 0.6068 0.6068 0.5854
0.5854 0.4008 0.1470 0.3835 0.3704 0.3642 0.1635 0.1673 0.1649 0.1725
0.1902 0.2075 0.2898 0.2898 0.3234 0.3062 0.3062 0.2814 0.2739 0.2398
0.2538 0.2444 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.27794202
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401137.88913025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47910240
PAW double counting = 61676.30090038 -60055.14839004
entropy T*S EENTRO = 0.00128947
eigenvalues EBANDS = -2521.30802970
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33695891 eV
energy without entropy = -417.33824838 energy(sigma->0) = -417.33738873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7209
total energy-change (2. order) :-0.1098302E-02 (-0.1992164E-05)
number of electron 674.0000008 magnetization -0.0061672
augmentation part 200.1774815 magnetization -0.0021407
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.139374 electrons x Angstroem
Tr[quadrupol] -14413.906842
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000568 eV
added-field ion interaction -9.126881 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11724E-02 rms(broyden)= 0.11719E-02
rms(prec ) = 0.12871E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3901
18.5125 10.5759 3.4093 2.2492 2.2492 2.5564 2.2118 2.2118 1.2885 1.2885
0.9912 0.9912 0.9091 0.9091 0.8574 0.6812 0.6812 0.6319 0.6042 0.5891
0.5891 0.4263 0.3891 0.3891 0.1499 0.3683 0.1635 0.1673 0.1649 0.1725
0.1902 0.2082 0.3121 0.3121 0.3200 0.3200 0.3106 0.2811 0.2774 0.2692
0.2398 0.2534 0.2444 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.52477655
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401138.46320973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47815666
PAW double counting = 61676.19698618 -60055.04617199
entropy T*S EENTRO = 0.00129420
eigenvalues EBANDS = -2520.97924589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33805721 eV
energy without entropy = -417.33935141 energy(sigma->0) = -417.33848861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6808
total energy-change (2. order) :-0.6334046E-03 (-0.1187528E-05)
number of electron 674.0000008 magnetization 0.0034987
augmentation part 200.1777186 magnetization 0.0061981
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.141144 electrons x Angstroem
Tr[quadrupol] -14413.927787
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000583 eV
added-field ion interaction -9.242763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10643E-02 rms(broyden)= 0.10638E-02
rms(prec ) = 0.12501E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1801
11.7931 8.0456 2.8576 1.8125 1.8125 2.2412 2.0093 1.7616 1.7616 1.0321
1.0321 0.9005 0.7259 0.7259 0.6212 0.6212 0.6635 0.5740 0.4927 0.4927
0.1390 0.4050 0.3727 0.3542 0.3542 0.3350 0.1882 0.1724 0.1635 0.1648
0.1671 0.3090 0.2947 0.2826 0.2763 0.2622 0.2515 0.2417 0.2444 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.40887949
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401138.90648735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47792385
PAW double counting = 61676.22646591 -60055.07659534
entropy T*S EENTRO = 0.00129919
eigenvalues EBANDS = -2520.41953318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33869062 eV
energy without entropy = -417.33998980 energy(sigma->0) = -417.33912368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6658
total energy-change (2. order) :-0.3711421E-03 (-0.8348575E-06)
number of electron 674.0000008 magnetization 0.0043125
augmentation part 200.1776276 magnetization 0.0045143
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.142430 electrons x Angstroem
Tr[quadrupol] -14413.939458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000593 eV
added-field ion interaction -9.326984 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71171E-03 rms(broyden)= 0.71095E-03
rms(prec ) = 0.86652E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1944
12.0829 8.0652 2.9322 2.3750 2.3750 1.8682 1.8682 1.8421 1.8421 1.0199
1.0199 0.9467 0.7769 0.7769 0.6194 0.6194 0.6115 0.6115 0.6021 0.4706
0.4706 0.4040 0.3606 0.3606 0.1457 0.1882 0.1635 0.1647 0.1721 0.1674
0.3353 0.3120 0.3086 0.2979 0.2794 0.2737 0.2400 0.2574 0.2508 0.2439
0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.32464775
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401139.24147816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47846966
PAW double counting = 61676.34979581 -60055.20004423
entropy T*S EENTRO = 0.00128935
eigenvalues EBANDS = -2520.00109874
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33906176 eV
energy without entropy = -417.34035110 energy(sigma->0) = -417.33949154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5461
total energy-change (2. order) :-0.3431862E-03 (-0.4538996E-06)
number of electron 674.0000008 magnetization -0.0016172
augmentation part 200.1775755 magnetization -0.0019839
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.143815 electrons x Angstroem
Tr[quadrupol] -14413.930486
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000605 eV
added-field ion interaction -9.846762 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11893E-02 rms(broyden)= 0.11889E-02
rms(prec ) = 0.16600E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2078
12.5182 8.5028 3.1071 2.6127 2.2946 1.7959 1.7959 1.9446 1.6465 1.2176
0.9935 0.9935 0.9201 0.7395 0.7395 0.6102 0.6102 0.6528 0.5648 0.5129
0.5129 0.1278 0.4058 0.3617 0.3617 0.1880 0.1635 0.1648 0.1668 0.1720
0.3374 0.3317 0.3087 0.2978 0.2881 0.2734 0.2734 0.2511 0.2378 0.2474
0.2422 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.80485795
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401139.55197655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47884636
PAW double counting = 61676.50550277 -60055.35660008
entropy T*S EENTRO = 0.00128534
eigenvalues EBANDS = -2519.17067754
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33940494 eV
energy without entropy = -417.34069028 energy(sigma->0) = -417.33983339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4102
total energy-change (2. order) :-0.2083031E-03 (-0.2111065E-06)
number of electron 674.0000008 magnetization -0.0030340
augmentation part 200.1776143 magnetization -0.0022291
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.144712 electrons x Angstroem
Tr[quadrupol] -14413.918843
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000613 eV
added-field ion interaction -10.339938 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86443E-03 rms(broyden)= 0.86386E-03
rms(prec ) = 0.12199E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2006
12.5263 8.5174 3.3270 2.5197 2.3335 1.7909 1.7909 1.9538 1.6690 1.2501
0.9911 0.9911 0.9648 0.7865 0.7865 0.6216 0.6216 0.6149 0.6149 0.5525
0.5525 0.1244 0.4144 0.4055 0.3619 0.3619 0.1882 0.1634 0.1648 0.1667
0.1720 0.3376 0.3287 0.3061 0.2986 0.2835 0.2735 0.2735 0.2513 0.2383
0.2428 0.2428 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.31167486
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401139.74814454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47873351
PAW double counting = 61676.49103782 -60055.34251732
entropy T*S EENTRO = 0.00128996
eigenvalues EBANDS = -2518.48104434
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33961325 eV
energy without entropy = -417.34090321 energy(sigma->0) = -417.34004323
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3744
total energy-change (2. order) :-0.8604726E-04 (-0.1246266E-06)
number of electron 674.0000008 magnetization -0.0002209
augmentation part 200.1775958 magnetization 0.0008582
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.145319 electrons x Angstroem
Tr[quadrupol] -14413.904925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000618 eV
added-field ion interaction -10.816924 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52156E-03 rms(broyden)= 0.52061E-03
rms(prec ) = 0.70424E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2033
12.5784 8.7056 3.7211 2.4601 2.4601 1.6552 1.6552 1.9468 1.7607 1.2161
1.2161 0.9996 0.9996 0.8495 0.7666 0.6463 0.6463 0.6588 0.6588 0.5587
0.5587 0.4451 0.1253 0.4090 0.1885 0.1634 0.1648 0.1667 0.1719 0.3669
0.3546 0.3546 0.3389 0.3287 0.3094 0.2974 0.2370 0.2428 0.2428 0.2492
0.2473 0.2731 0.2731 0.2786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.83468367
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401139.91350606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47887582
PAW double counting = 61676.46375270 -60055.31516811
entropy T*S EENTRO = 0.00129239
eigenvalues EBANDS = -2517.83898652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33969929 eV
energy without entropy = -417.34099168 energy(sigma->0) = -417.34013009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3928
total energy-change (2. order) :-0.5813131E-04 (-0.1235436E-06)
number of electron 674.0000008 magnetization 0.0011087
augmentation part 200.1774788 magnetization 0.0015310
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.146040 electrons x Angstroem
Tr[quadrupol] -14413.915498
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000624 eV
added-field ion interaction -10.870621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26103E-03 rms(broyden)= 0.25915E-03
rms(prec ) = 0.34922E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1372
11.0499 5.7953 3.6857 2.2593 2.2593 1.5799 1.5799 1.5702 1.4689 1.3382
1.3382 0.9615 0.7826 0.7183 0.7183 0.6803 0.6803 0.6511 0.5565 0.5565
0.0782 0.4047 0.1717 0.1639 0.1652 0.1661 0.3828 0.3627 0.3336 0.3279
0.3203 0.3044 0.2342 0.2484 0.2442 0.2452 0.2854 0.2715 0.2701 0.2780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.78098067
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401140.16607440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47944510
PAW double counting = 61676.47760044 -60055.32879362
entropy T*S EENTRO = 0.00129304
eigenvalues EBANDS = -2517.53356546
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33975743 eV
energy without entropy = -417.34105046 energy(sigma->0) = -417.34018844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3542
total energy-change (2. order) :-0.4243273E-04 (-0.8623119E-07)
number of electron 674.0000008 magnetization -0.0003775
augmentation part 200.1774031 magnetization -0.0002418
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.147024 electrons x Angstroem
Tr[quadrupol] -14413.882586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000632 eV
added-field ion interaction -11.821155 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37672E-03 rms(broyden)= 0.37542E-03
rms(prec ) = 0.53066E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1475
11.1995 5.5655 3.8639 2.3888 2.3888 2.0292 1.6010 1.6010 1.4885 1.3564
1.3564 1.0125 0.7550 0.7550 0.7358 0.7175 0.7175 0.6623 0.5794 0.5668
0.0741 0.4631 0.4038 0.1717 0.1640 0.1652 0.1661 0.3827 0.3597 0.3326
0.3291 0.3194 0.3001 0.2344 0.2849 0.2695 0.2709 0.2763 0.2486 0.2440
0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.83043794
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401140.42209552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47984119
PAW double counting = 61676.44648334 -60055.29753559
entropy T*S EENTRO = 0.00129185
eigenvalues EBANDS = -2516.32757987
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33979986 eV
energy without entropy = -417.34109171 energy(sigma->0) = -417.34023047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4026
total energy-change (2. order) :-0.6295306E-04 (-0.8980561E-07)
number of electron 674.0000008 magnetization -0.0002221
augmentation part 200.1774409 magnetization 0.0001470
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.146677 electrons x Angstroem
Tr[quadrupol] -14414.177006
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000629 eV
added-field ion interaction -6.104097 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58454E-03 rms(broyden)= 0.58364E-03
rms(prec ) = 0.83888E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1532
11.4712 5.2674 3.8617 3.0319 2.2387 2.2387 1.5393 1.5393 1.4889 1.3970
1.3970 1.1307 0.8269 0.8269 0.6627 0.6627 0.7235 0.7235 0.0448 0.6073
0.6073 0.5650 0.4429 0.3957 0.3804 0.1716 0.1640 0.1652 0.1661 0.3529
0.3305 0.3279 0.3139 0.2995 0.2340 0.2432 0.2441 0.2485 0.2852 0.2691
0.2691 0.2762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.54749906
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401140.51977330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47980124
PAW double counting = 61676.40432752 -60055.25541797
entropy T*S EENTRO = 0.00129619
eigenvalues EBANDS = -2521.94695237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33986281 eV
energy without entropy = -417.34115901 energy(sigma->0) = -417.34029488
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2513
total energy-change (2. order) :-0.2770807E-04 (-0.1034795E-07)
number of electron 674.0000008 magnetization 0.0004515
augmentation part 200.1774556 magnetization 0.0007152
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.146834 electrons x Angstroem
Tr[quadrupol] -14414.311147
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000631 eV
added-field ion interaction -3.482041 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16315E-03 rms(broyden)= 0.16013E-03
rms(prec ) = 0.22514E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1688
11.4785 5.6387 4.0681 3.5779 2.2328 2.2328 1.5149 1.5149 1.4968 1.4019
1.4019 1.2324 0.8111 0.8111 0.7421 0.7421 0.7177 0.7177 0.0425 0.6351
0.6351 0.5819 0.4555 0.4446 0.1716 0.1640 0.1652 0.1660 0.3956 0.3796
0.3509 0.3316 0.3276 0.3139 0.2993 0.2333 0.2435 0.2442 0.2485 0.2840
0.2683 0.2683 0.2760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.16955350
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401140.51886397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47973418
PAW double counting = 61676.37601574 -60055.22699205
entropy T*S EENTRO = 0.00129402
eigenvalues EBANDS = -2524.56998874
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33989052 eV
energy without entropy = -417.34118454 energy(sigma->0) = -417.34032186
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.1630283E-04 (-0.1909026E-07)
number of electron 674.0000008 magnetization -0.0001937
augmentation part 200.1774454 magnetization -0.0001446
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.147390 electrons x Angstroem
Tr[quadrupol] -14414.359347
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000636 eV
added-field ion interaction -2.615701 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31817E-03 rms(broyden)= 0.31660E-03
rms(prec ) = 0.46245E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1659
11.5092 5.6126 4.2728 3.6639 2.2343 2.2343 1.4789 1.4789 1.5164 1.5164
1.4972 1.2386 0.8378 0.8378 0.7341 0.7341 0.7349 0.7121 0.7121 0.6888
0.0289 0.5812 0.5920 0.4489 0.3966 0.3791 0.3626 0.1716 0.1637 0.1654
0.1660 0.3404 0.3255 0.3128 0.2990 0.2350 0.2350 0.2877 0.2690 0.2777
0.2736 0.2426 0.2516 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.03588892
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401140.57108174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47980095
PAW double counting = 61676.36196230 -60055.21287074
entropy T*S EENTRO = 0.00129226
eigenvalues EBANDS = -2525.38425558
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33990682 eV
energy without entropy = -417.34119908 energy(sigma->0) = -417.34033757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2504
total energy-change (2. order) :-0.1329408E-04 (-0.1233592E-07)
number of electron 674.0000008 magnetization 0.0005115
augmentation part 200.1774499 magnetization 0.0006818
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.147784 electrons x Angstroem
Tr[quadrupol] -14414.362103
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000639 eV
added-field ion interaction -2.622690 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43825E-03 rms(broyden)= 0.43713E-03
rms(prec ) = 0.64742E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1854
11.3965 5.5283 3.6540 3.2082 2.1118 2.1118 1.8082 1.5319 1.4421 1.4169
1.0878 0.9398 0.8819 0.8264 0.7135 0.7135 0.7037 0.0283 0.6050 0.6165
0.5344 0.5060 0.4467 0.4027 0.1737 0.1653 0.1663 0.3788 0.3476 0.2172
0.3250 0.3174 0.2965 0.2372 0.2450 0.2529 0.2502 0.2809 0.2744 0.2712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.02889612
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401140.60683936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47979928
PAW double counting = 61676.35326081 -60055.20423621
entropy T*S EENTRO = 0.00129120
eigenvalues EBANDS = -2525.34144877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33992012 eV
energy without entropy = -417.34121132 energy(sigma->0) = -417.34035052
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2501
total energy-change (2. order) : 0.7279014E-06 (-0.1159195E-07)
number of electron 674.0000008 magnetization 0.0005115
augmentation part 200.1774499 magnetization 0.0006818
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.148039 electrons x Angstroem
Tr[quadrupol] -14414.365254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000641 eV
added-field ion interaction -2.627228 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.02435630
Ewald energy TEWEN = 351219.99872350
-Hartree energ DENC = -401140.65986636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47990596
PAW double counting = 61676.34946066 -60055.20044573
entropy T*S EENTRO = 0.00129225
eigenvalues EBANDS = -2525.28397928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33991939 eV
energy without entropy = -417.34121164 energy(sigma->0) = -417.34035014
--------------------------------------------------------------------------------------------------------
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 -73.8267 2 -73.8251 3 -73.8303 4 -73.8192 5 -73.8241
6 -73.8043 7 -73.8230 8 -73.8206 9 -73.8132 10 -73.8201
11 -73.8237 12 -73.8245 13 -73.8105 14 -73.8204 15 -73.8207
16 -73.8054 17 -74.3484 18 -74.3395 19 -74.3504 20 -74.3385
21 -74.3435 22 -74.3412 23 -74.3377 24 -74.3237 25 -74.3451
26 -74.3498 27 -74.3380 28 -74.3303 29 -74.3569 30 -74.3524
31 -74.3209 32 -74.3541 33 -74.3523 34 -74.3280 35 -74.3741
36 -74.3466 37 -74.3363 38 -74.3451 39 -74.3419 40 -74.3437
41 -74.3406 42 -74.3543 43 -74.3472 44 -74.3386 45 -74.3342
46 -74.3454 47 -74.3469 48 -74.3352 49 -73.9320 50 -73.8046
51 -74.0362 52 -73.8168 53 -73.8202 54 -73.8415 55 -73.8246
56 -73.8528 57 -73.8126 58 -73.8222 59 -73.8374 60 -73.8413
61 -73.8542 62 -73.8181 63 -73.8605 64 -73.8515 65 -40.9110
66 -40.7161 67 -39.7910 68 -40.3434 69 -77.7267 70 -76.7979
71 -76.0028 72 -76.8387 73 -94.8649
E-fermi : -0.1717 XC(G=0): -5.1576 alpha+bet : -5.3877
Fermi energy: -0.1717454439
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5751 1.00000
2 -22.1162 1.00000
3 -21.1702 1.00000
4 -20.3071 1.00000
5 -10.6615 1.00000
6 -9.7823 1.00000
7 -9.7105 1.00000
8 -9.2937 1.00000
9 -8.4174 1.00000
10 -7.9530 1.00000
11 -7.9439 1.00000
12 -7.9421 1.00000
13 -7.9394 1.00000
14 -7.9380 1.00000
15 -7.9334 1.00000
16 -7.5266 1.00000
17 -7.2981 1.00000
18 -7.2517 1.00000
19 -7.0199 1.00000
20 -7.0121 1.00000
21 -7.0076 1.00000
22 -6.8925 1.00000
23 -6.8709 1.00000
24 -6.8668 1.00000
25 -6.8651 1.00000
26 -6.8540 1.00000
27 -6.8499 1.00000
28 -6.8448 1.00000
29 -6.8425 1.00000
30 -6.8398 1.00000
31 -6.7544 1.00000
32 -6.6030 1.00000
33 -6.5124 1.00000
34 -6.4085 1.00000
35 -6.4045 1.00000
36 -6.4012 1.00000
37 -6.1201 1.00000
38 -6.1059 1.00000
39 -6.1032 1.00000
40 -6.1007 1.00000
41 -6.0987 1.00000
42 -6.0981 1.00000
43 -6.0971 1.00000
44 -6.0960 1.00000
45 -6.0951 1.00000
46 -6.0939 1.00000
47 -6.0928 1.00000
48 -6.0902 1.00000
49 -6.0879 1.00000
50 -6.0867 1.00000
51 -6.0838 1.00000
52 -5.9998 1.00000
53 -5.9938 1.00000
54 -5.9926 1.00000
55 -5.9519 1.00000
56 -5.9457 1.00000
57 -5.9380 1.00000
58 -5.9315 1.00000
59 -5.9308 1.00000
60 -5.9285 1.00000
61 -5.7913 1.00000
62 -5.7494 1.00000
63 -5.7404 1.00000
64 -5.7377 1.00000
65 -5.7348 1.00000
66 -5.7313 1.00000
67 -5.6352 1.00000
68 -5.6169 1.00000
69 -5.6143 1.00000
70 -5.6132 1.00000
71 -5.6103 1.00000
72 -5.6095 1.00000
73 -5.5219 1.00000
74 -5.2670 1.00000
75 -5.2647 1.00000
76 -5.2634 1.00000
77 -5.2603 1.00000
78 -5.2585 1.00000
79 -5.2570 1.00000
80 -5.1746 1.00000
81 -5.1651 1.00000
82 -5.1620 1.00000
83 -5.1265 1.00000
84 -5.1028 1.00000
85 -5.1016 1.00000
86 -5.0990 1.00000
87 -5.0971 1.00000
88 -5.0657 1.00000
89 -5.0651 1.00000
90 -5.0607 1.00000
91 -5.0593 1.00000
92 -5.0547 1.00000
93 -5.0531 1.00000
94 -5.0499 1.00000
95 -4.7634 1.00000
96 -4.6682 1.00000
97 -4.6520 1.00000
98 -4.6481 1.00000
99 -4.6423 1.00000
100 -4.6390 1.00000
101 -4.6233 1.00000
102 -4.6038 1.00000
103 -4.6024 1.00000
104 -4.6001 1.00000
105 -4.5949 1.00000
106 -4.5914 1.00000
107 -4.5882 1.00000
108 -4.5863 1.00000
109 -4.5859 1.00000
110 -4.5813 1.00000
111 -4.5783 1.00000
112 -4.5720 1.00000
113 -4.5181 1.00000
114 -4.4596 1.00000
115 -4.4582 1.00000
116 -4.4560 1.00000
117 -4.4511 1.00000
118 -4.4462 1.00000
119 -4.4017 1.00000
120 -4.2700 1.00000
121 -4.1755 1.00000
122 -4.1713 1.00000
123 -4.1696 1.00000
124 -4.1610 1.00000
125 -4.1585 1.00000
126 -4.1564 1.00000
127 -4.1542 1.00000
128 -4.1516 1.00000
129 -4.0827 1.00000
130 -4.0798 1.00000
131 -4.0725 1.00000
132 -4.0351 1.00000
133 -4.0292 1.00000
134 -4.0125 1.00000
135 -4.0060 1.00000
136 -4.0041 1.00000
137 -4.0009 1.00000
138 -3.9986 1.00000
139 -3.9465 1.00000
140 -3.8689 1.00000
141 -3.8626 1.00000
142 -3.8561 1.00000
143 -3.8549 1.00000
144 -3.8524 1.00000
145 -3.8451 1.00000
146 -3.8426 1.00000
147 -3.8403 1.00000
148 -3.8147 1.00000
149 -3.7320 1.00000
150 -3.7302 1.00000
151 -3.6319 1.00000
152 -3.6270 1.00000
153 -3.6234 1.00000
154 -3.6206 1.00000
155 -3.6174 1.00000
156 -3.6096 1.00000
157 -3.5434 1.00000
158 -3.5360 1.00000
159 -3.5330 1.00000
160 -3.4469 1.00000
161 -3.3852 1.00000
162 -3.3752 1.00000
163 -3.3739 1.00000
164 -3.3736 1.00000
165 -3.3678 1.00000
166 -3.3612 1.00000
167 -3.2945 1.00000
168 -3.2837 1.00000
169 -3.2759 1.00000
170 -3.2744 1.00000
171 -3.2618 1.00000
172 -3.2594 1.00000
173 -3.2532 1.00000
174 -3.2501 1.00000
175 -3.2065 1.00000
176 -3.2035 1.00000
177 -3.1876 1.00000
178 -3.1825 1.00000
179 -3.1799 1.00000
180 -3.1782 1.00000
181 -3.1763 1.00000
182 -3.1747 1.00000
183 -3.1731 1.00000
184 -3.1713 1.00000
185 -3.1687 1.00000
186 -3.1673 1.00000
187 -3.1664 1.00000
188 -3.1638 1.00000
189 -3.1624 1.00000
190 -3.1598 1.00000
191 -3.1581 1.00000
192 -3.1565 1.00000
193 -3.1515 1.00000
194 -3.1244 1.00000
195 -3.0616 1.00000
196 -3.0450 1.00000
197 -3.0392 1.00000
198 -3.0357 1.00000
199 -3.0313 1.00000
200 -3.0294 1.00000
201 -3.0188 1.00000
202 -2.9893 1.00000
203 -2.9829 1.00000
204 -2.9745 1.00000
205 -2.9609 1.00000
206 -2.9575 1.00000
207 -2.9431 1.00000
208 -2.9044 1.00000
209 -2.8835 1.00000
210 -2.8822 1.00000
211 -2.8679 1.00000
212 -2.8558 1.00000
213 -2.8513 1.00000
214 -2.8405 1.00000
215 -2.8370 1.00000
216 -2.8356 1.00000
217 -2.6865 1.00000
218 -2.4770 1.00000
219 -2.4714 1.00000
220 -2.4686 1.00000
221 -2.4656 1.00000
222 -2.4640 1.00000
223 -2.4593 1.00000
224 -2.4575 1.00000
225 -2.4025 1.00000
226 -2.3988 1.00000
227 -2.3968 1.00000
228 -2.3949 1.00000
229 -2.3924 1.00000
230 -2.3863 1.00000
231 -2.3460 1.00000
232 -2.3422 1.00000
233 -2.3380 1.00000
234 -2.2852 1.00000
235 -2.2775 1.00000
236 -2.2602 1.00000
237 -2.2019 1.00000
238 -2.1973 1.00000
239 -2.1963 1.00000
240 -2.1901 1.00000
241 -2.1897 1.00000
242 -2.1761 1.00000
243 -2.1121 1.00000
244 -2.1077 1.00000
245 -2.1059 1.00000
246 -2.1037 1.00000
247 -2.0766 1.00000
248 -2.0018 1.00000
249 -1.8304 1.00000
250 -1.8208 1.00000
251 -1.8157 1.00000
252 -1.8000 1.00000
253 -1.7981 1.00000
254 -1.7970 1.00000
255 -1.7636 1.00000
256 -1.7487 1.00000
257 -1.7461 1.00000
258 -1.7286 1.00000
259 -1.7241 1.00000
260 -1.7216 1.00000
261 -1.7186 1.00000
262 -1.7128 1.00000
263 -1.6929 1.00000
264 -1.6902 1.00000
265 -1.6883 1.00000
266 -1.6856 1.00000
267 -1.6826 1.00000
268 -1.6763 1.00000
269 -1.5264 1.00000
270 -1.5209 1.00000
271 -1.5187 1.00000
272 -1.5079 1.00000
273 -1.4977 1.00000
274 -1.4944 1.00000
275 -1.4655 1.00000
276 -1.4582 1.00000
277 -1.4501 1.00000
278 -1.4456 1.00000
279 -1.4340 1.00000
280 -1.4138 1.00000
281 -1.3969 1.00000
282 -1.3951 1.00000
283 -1.3919 1.00000
284 -1.3850 1.00000
285 -1.3656 1.00000
286 -1.3583 1.00000
287 -1.3520 1.00000
288 -1.2469 1.00000
289 -1.2415 1.00000
290 -1.2311 1.00000
291 -1.2275 1.00000
292 -1.2264 1.00000
293 -1.2218 1.00000
294 -1.2106 1.00000
295 -1.1293 1.00000
296 -1.1222 1.00000
297 -1.1177 1.00000
298 -0.9428 1.00000
299 -0.9356 1.00000
300 -0.8980 1.00000
301 -0.7319 1.00000
302 -0.7246 1.00000
303 -0.7122 1.00000
304 -0.7076 1.00000
305 -0.7050 1.00000
306 -0.7023 1.00000
307 -0.6508 1.00000
308 -0.6470 1.00000
309 -0.6048 1.00000
310 -0.5181 1.00000
311 -0.5099 1.00000
312 -0.5060 1.00000
313 -0.5008 1.00000
314 -0.4843 1.00000
315 -0.4444 1.00000
316 -0.3959 1.00000
317 -0.3864 1.00000
318 -0.3395 1.00001
319 -0.3081 1.00040
320 -0.3042 1.00058
321 -0.3011 1.00078
322 -0.2000 0.90332
323 -0.1917 0.80919
324 -0.1466 0.12829
325 -0.1439 0.10017
326 -0.1343 0.02436
327 -0.1329 0.01599
328 -0.1307 0.00477
329 -0.1286 -0.00462
330 -0.1260 -0.01394
331 -0.1240 -0.01971
332 -0.1225 -0.02356
333 -0.1216 -0.02534
334 -0.1163 -0.03307
335 -0.1016 -0.03168
336 -0.0766 -0.01080
337 -0.0749 -0.00974
338 -0.0721 -0.00819
339 0.0665 -0.00000
340 0.0857 -0.00000
341 0.0901 -0.00000
342 0.0947 -0.00000
343 0.1063 -0.00000
344 0.1086 -0.00000
345 0.1091 -0.00000
346 0.1176 -0.00000
347 0.1235 -0.00000
348 0.1264 -0.00000
349 0.1286 -0.00000
350 0.1324 -0.00000
351 0.1353 -0.00000
352 0.1504 -0.00000
353 0.2461 -0.00000
354 0.3978 -0.00000
355 0.4033 -0.00000
356 0.4110 -0.00000
357 0.4400 -0.00000
358 0.4406 -0.00000
359 0.4418 -0.00000
360 0.5153 -0.00000
361 0.7657 -0.00000
362 0.7742 -0.00000
363 0.8106 -0.00000
364 1.0132 -0.00000
365 1.8882 0.00000
366 1.8904 0.00000
367 1.8932 0.00000
368 1.8943 0.00000
369 1.8948 0.00000
370 1.8959 0.00000
371 2.1521 0.00000
372 2.1679 0.00000
373 2.1936 0.00000
374 2.2011 0.00000
375 2.2115 0.00000
376 2.2233 0.00000
377 2.2302 0.00000
378 2.2393 0.00000
379 2.3653 0.00000
380 2.4161 0.00000
381 2.4201 0.00000
382 2.4271 0.00000
383 2.4319 0.00000
384 2.4422 0.00000
385 2.4809 0.00000
386 2.5604 0.00000
387 2.5682 0.00000
388 2.5892 0.00000
389 2.8996 0.00000
390 2.9030 0.00000
391 2.9166 0.00000
392 3.5010 0.00000
393 3.5248 0.00000
394 3.5337 0.00000
395 3.5429 0.00000
396 3.5721 0.00000
397 3.6289 0.00000
398 4.1843 0.00000
399 4.3465 0.00000
400 4.3837 0.00000
401 4.5000 0.00000
402 4.5209 0.00000
403 4.6038 0.00000
404 4.7552 0.00000
405 5.0836 0.00000
406 5.1438 0.00000
407 5.2735 0.00000
408 5.3012 0.00000
409 5.3683 0.00000
410 5.3908 0.00000
411 5.4080 0.00000
412 5.4572 0.00000
413 5.4749 0.00000
414 5.5203 0.00000
415 5.6970 0.00000
416 5.8111 0.00000
417 5.8554 0.00000
418 5.8908 0.00000
419 5.9126 0.00000
420 5.9283 0.00000
421 6.0042 0.00000
422 6.0476 0.00000
423 6.1154 0.00000
424 6.2918 0.00000
425 6.3111 0.00000
426 6.4165 0.00000
427 6.4251 0.00000
428 6.4475 0.00000
429 6.4975 0.00000
430 6.5621 0.00000
431 6.6292 0.00000
432 6.7559 0.00000
433 6.8004 0.00000
434 6.8296 0.00000
435 6.8687 0.00000
436 6.8858 0.00000
437 6.9787 0.00000
438 7.0412 0.00000
439 7.0956 0.00000
440 7.1740 0.00000
441 7.2016 0.00000
442 7.2091 0.00000
443 7.2249 0.00000
444 7.2728 0.00000
445 7.3027 0.00000
446 7.3530 0.00000
447 7.3921 0.00000
448 7.4507 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.5750 1.00000
2 -22.1161 1.00000
3 -21.1701 1.00000
4 -20.3071 1.00000
5 -10.6615 1.00000
6 -9.7121 1.00000
7 -9.5371 1.00000
8 -9.2934 1.00000
9 -8.8576 1.00000
10 -8.2503 1.00000
11 -8.2452 1.00000
12 -8.1778 1.00000
13 -7.5764 1.00000
14 -7.4862 1.00000
15 -7.3572 1.00000
16 -7.3546 1.00000
17 -7.2272 1.00000
18 -7.0606 1.00000
19 -7.0244 1.00000
20 -7.0218 1.00000
21 -7.0124 1.00000
22 -7.0074 1.00000
23 -6.8580 1.00000
24 -6.8406 1.00000
25 -6.7903 1.00000
26 -6.7722 1.00000
27 -6.6828 1.00000
28 -6.6804 1.00000
29 -6.6433 1.00000
30 -6.6203 1.00000
31 -6.6168 1.00000
32 -6.6010 1.00000
33 -6.5188 1.00000
34 -6.5107 1.00000
35 -6.4991 1.00000
36 -6.4751 1.00000
37 -6.4021 1.00000
38 -6.3978 1.00000
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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) -37.67740
E6 (eV) : -19.9150
E8 (eV) : -17.7624
% 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 386868.34738386072.33424************ -285.12493 142.64954 186.01986
Hartree397090.23093396424.83501************ -146.20654 109.54419 188.80645
E(xc) -2990.35947 -2991.06961 -3010.23948 -0.50509 0.13379 -0.10145
Local ************************801904.66723 407.11086 -245.51687 -375.62253
n-local 307.32744 310.17810 243.69119 -1.38871 -0.37505 -0.64572
augment 3335.56689 3336.82523 3451.20955 0.94147 -0.91956 0.04422
Kinetic 9848.11313 9852.88143 10180.18417 22.86356 -5.45109 2.72763
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.64345 -39.57377 -26.62664 0.00986 -0.00932 -0.03638
-------------------------------------------------------------------------------------
Total -69.78232 -63.92285 1.36365 -2.29952 0.05563 1.19208
in kB -36.15122 -33.11568 0.70645 -1.19128 0.02882 0.61757
external pressure = -22.85 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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0.101E+01 0.210E+00 0.287E+04 -.976E+00 -.221E+00 -.287E+04 -.429E-01 0.111E-01 -.103E+01 0.374E-03 0.144E-03 -.779E-02
0.855E+00 0.298E+00 0.287E+04 -.868E+00 -.299E+00 -.287E+04 0.798E-02 -.767E-04 -.964E+00 0.340E-03 0.283E-03 -.788E-02
0.907E+00 -.146E+01 0.106E+04 -.911E+00 0.144E+01 -.106E+04 0.439E-02 0.173E-01 -.422E+00 -.758E-03 -.212E-03 -.258E-01
-.129E+01 0.301E+00 0.106E+04 0.133E+01 -.301E+00 -.106E+04 -.322E-01 -.443E-02 -.398E+00 -.132E-02 0.113E-03 -.259E-01
-.229E+01 -.209E+01 0.106E+04 0.229E+01 0.210E+01 -.106E+04 0.101E-01 -.104E-01 -.434E+00 -.653E-03 -.968E-03 -.255E-01
0.518E+01 0.370E+00 0.106E+04 -.518E+01 -.386E+00 -.106E+04 -.976E-02 0.927E-02 -.397E+00 -.362E-03 0.214E-03 -.261E-01
-.290E+00 0.204E+01 0.106E+04 0.259E+00 -.202E+01 -.106E+04 0.339E-01 -.203E-01 -.413E+00 0.483E-05 -.428E-03 -.256E-01
0.370E+01 0.491E+01 0.106E+04 -.369E+01 -.488E+01 -.106E+04 -.433E-02 -.361E-01 -.404E+00 0.366E-03 -.101E-04 -.261E-01
0.584E+00 -.673E+00 0.106E+04 -.570E+00 0.725E+00 -.106E+04 -.114E-01 -.507E-01 -.386E+00 0.620E-04 -.110E-02 -.259E-01
0.127E+01 0.170E+01 0.105E+04 -.116E+01 -.163E+01 -.105E+04 -.107E+00 -.671E-01 -.493E+00 -.812E-03 0.379E-03 -.262E-01
-.414E+01 -.106E+00 0.107E+04 0.414E+01 0.139E+00 -.107E+04 0.145E-01 -.446E-01 -.417E+00 0.383E-03 0.448E-03 -.259E-01
-.116E+01 -.484E+01 0.106E+04 0.117E+01 0.481E+01 -.106E+04 -.654E-02 0.255E-01 -.460E+00 0.801E-03 -.837E-03 -.257E-01
0.362E+00 -.750E+00 0.107E+04 -.388E+00 0.736E+00 -.106E+04 0.381E-01 0.104E-01 -.398E+00 0.130E-02 0.486E-03 -.261E-01
0.245E+01 -.431E+01 0.106E+04 -.246E+01 0.426E+01 -.106E+04 0.411E-02 0.623E-01 -.435E+00 0.609E-03 -.573E-04 -.261E-01
-.332E+01 0.232E+01 0.106E+04 0.331E+01 -.230E+01 -.106E+04 0.191E-01 -.191E-01 -.473E+00 -.336E-03 0.993E-03 -.261E-01
0.534E-01 0.103E+01 0.106E+04 -.656E-01 -.101E+01 -.106E+04 0.624E-02 -.181E-01 -.434E+00 0.137E-04 0.490E-03 -.258E-01
-.165E+01 0.504E+01 0.106E+04 0.157E+01 -.501E+01 -.106E+04 0.829E-01 -.349E-01 -.430E+00 0.784E-03 0.642E-03 -.260E-01
-.448E+00 -.243E+01 0.106E+04 0.473E+00 0.244E+01 -.106E+04 -.148E-01 -.379E-03 -.423E+00 -.807E-04 -.165E-03 -.261E-01
0.649E+01 0.170E+02 -.753E+03 -.663E+01 -.170E+02 0.753E+03 0.131E+00 -.745E-01 0.155E+00 0.975E-03 0.684E-04 -.264E-01
0.145E+02 -.944E+01 -.758E+03 -.145E+02 0.940E+01 0.758E+03 -.449E-02 0.463E-01 0.287E+00 0.558E-03 0.464E-03 -.263E-01
0.170E+02 0.110E+02 -.790E+03 -.167E+02 -.108E+02 0.790E+03 -.280E+00 -.144E+00 0.363E-01 -.352E-03 0.170E-03 -.263E-01
0.646E+01 -.400E+01 -.773E+03 -.647E+01 0.398E+01 0.773E+03 -.572E-02 0.109E-01 0.401E+00 -.109E-02 0.250E-03 -.263E-01
-.531E+00 0.155E+02 -.771E+03 0.578E+00 -.155E+02 0.771E+03 -.534E-01 -.172E-01 0.464E+00 0.960E-04 -.359E-04 -.260E-01
-.129E+01 -.216E+01 -.782E+03 0.130E+01 0.217E+01 0.782E+03 -.576E-02 -.651E-02 0.438E+00 -.677E-03 -.433E-03 -.261E-01
0.487E+01 0.106E+02 -.776E+03 -.488E+01 -.106E+02 0.776E+03 0.409E-02 0.157E-01 0.420E+00 0.493E-03 -.932E-03 -.261E-01
0.683E+01 -.694E+01 -.773E+03 -.679E+01 0.696E+01 0.773E+03 -.364E-01 -.259E-02 0.466E+00 -.288E-03 0.271E-03 -.260E-01
-.138E+02 -.816E+01 -.768E+03 0.138E+02 0.815E+01 0.768E+03 0.201E-01 0.725E-02 0.424E+00 -.550E-03 0.332E-03 -.267E-01
-.153E+02 0.126E+02 -.746E+03 0.153E+02 -.126E+02 0.746E+03 0.103E-01 0.403E-01 0.435E+00 0.238E-03 0.653E-03 -.268E-01
-.744E+01 -.139E+02 -.739E+03 0.745E+01 0.139E+02 0.739E+03 0.158E-01 0.121E-02 0.281E+00 0.108E-02 0.437E-03 -.267E-01
-.669E+01 0.530E+01 -.772E+03 0.670E+01 -.534E+01 0.772E+03 0.571E-02 0.381E-01 0.496E+00 -.860E-03 0.749E-03 -.268E-01
-.692E+01 -.121E+02 -.775E+03 0.691E+01 0.121E+02 0.775E+03 0.609E-02 0.166E-01 0.447E+00 0.287E-03 -.122E-02 -.263E-01
0.503E-02 -.723E+00 -.779E+03 -.441E-01 0.741E+00 0.779E+03 0.542E-01 -.543E-02 0.470E+00 -.140E-03 -.593E-03 -.264E-01
0.126E+01 -.180E+02 -.764E+03 -.131E+01 0.180E+02 0.764E+03 0.475E-01 0.232E-02 0.480E+00 0.679E-03 -.481E-03 -.263E-01
-.454E+01 0.429E+01 -.782E+03 0.454E+01 -.428E+01 0.782E+03 0.890E-02 -.139E-02 0.376E+00 -.452E-03 0.279E-03 -.263E-01
-.250E+02 0.381E+02 -.240E+04 0.254E+02 -.384E+02 0.240E+04 -.394E+00 0.293E+00 0.199E+01 0.616E-03 0.279E-03 -.884E-02
0.171E+02 0.781E+02 -.258E+04 -.170E+02 -.785E+02 0.258E+04 -.124E+00 0.287E+00 0.993E+00 0.637E-03 -.531E-03 -.820E-02
0.773E+02 0.491E+02 -.246E+04 -.777E+02 -.495E+02 0.246E+04 0.329E+00 0.481E+00 0.255E+01 0.393E-03 0.208E-03 -.751E-02
-.289E+02 0.634E+02 -.259E+04 0.289E+02 -.635E+02 0.259E+04 -.200E-01 0.273E-01 0.655E+00 -.322E-03 -.566E-04 -.827E-02
0.172E+02 -.914E+02 -.250E+04 -.170E+02 0.920E+02 0.250E+04 -.255E+00 -.558E+00 0.927E+00 0.696E-03 0.350E-03 -.863E-02
0.738E+01 -.251E+02 -.263E+04 -.741E+01 0.251E+02 0.263E+04 0.284E-01 -.773E-02 0.907E+00 -.173E-03 -.101E-03 -.813E-02
0.501E+02 -.449E+02 -.258E+04 -.503E+02 0.452E+02 0.258E+04 0.175E+00 -.231E+00 0.831E+00 -.342E-03 0.538E-03 -.821E-02
0.486E+01 0.970E+01 -.263E+04 -.487E+01 -.972E+01 0.263E+04 -.149E-02 0.331E-01 0.965E+00 -.264E-03 0.429E-04 -.824E-02
0.256E+02 0.323E+02 -.262E+04 -.258E+02 -.325E+02 0.262E+04 0.139E+00 0.293E+00 0.114E+01 0.241E-03 -.574E-03 -.796E-02
0.240E+02 0.121E+02 -.261E+04 -.243E+02 -.122E+02 0.260E+04 0.301E+00 0.202E-01 0.113E+01 -.625E-03 0.602E-03 -.822E-02
-.150E+02 0.176E+02 -.263E+04 0.149E+02 -.176E+02 0.263E+04 0.200E-01 -.216E-03 0.975E+00 -.562E-03 -.643E-04 -.819E-02
-.683E+02 0.157E+02 -.256E+04 0.684E+02 -.156E+02 0.256E+04 -.673E-01 -.176E-01 0.716E+00 -.396E-03 0.610E-03 -.860E-02
-.823E+01 -.774E+01 -.263E+04 0.822E+01 0.769E+01 0.263E+04 0.796E-02 0.625E-01 0.990E+00 0.160E-03 -.748E-03 -.847E-02
-.522E+02 -.722E+02 -.255E+04 0.522E+02 0.722E+02 0.255E+04 0.492E-02 0.968E-01 0.256E+00 0.179E-03 0.983E-04 -.877E-02
-.413E+01 -.436E+02 -.262E+04 0.417E+01 0.436E+02 0.262E+04 -.319E-01 0.711E-01 0.954E+00 0.275E-03 -.928E-03 -.832E-02
-.191E+02 -.248E+02 -.262E+04 0.190E+02 0.248E+02 0.262E+04 0.679E-01 0.232E-01 0.988E+00 -.534E-03 0.276E-03 -.857E-02
-.545E+02 0.834E+02 -.285E+03 0.585E+02 -.888E+02 0.284E+03 -.446E+01 0.616E+01 0.239E+00 0.375E-04 -.364E-04 0.664E-03
-.542E+02 -.716E+02 -.270E+03 0.580E+02 0.769E+02 0.268E+03 -.411E+01 -.576E+01 0.230E+01 0.428E-04 0.480E-04 0.613E-03
-.344E+02 0.110E+02 -.314E+03 0.414E+02 -.117E+02 0.315E+03 -.723E+01 0.789E+00 -.148E+01 0.151E-03 -.849E-05 0.708E-03
0.393E+02 -.873E+02 -.321E+03 -.413E+02 0.950E+02 0.322E+03 0.201E+01 -.777E+01 -.124E+01 -.416E-04 0.175E-03 0.713E-03
-.156E+01 0.294E+02 -.171E+04 -.338E+02 -.275E+02 0.172E+04 0.364E+02 -.258E+01 -.106E+02 0.208E-03 0.710E-04 0.416E-02
0.163E+03 0.431E+02 -.186E+04 -.188E+03 -.758E+02 0.186E+04 0.250E+02 0.326E+02 0.411E+01 0.148E-04 0.663E-04 0.460E-02
-.307E+03 0.315E+02 -.149E+04 0.347E+03 -.314E+02 0.148E+04 -.433E+02 -.377E+00 0.878E+01 0.152E-03 0.366E-05 0.452E-02
0.154E+03 -.262E+03 -.151E+04 -.181E+03 0.311E+03 0.151E+04 0.264E+02 -.463E+02 -.254E+01 -.815E-04 0.202E-03 0.471E-02
0.517E+02 0.233E+03 -.156E+04 -.560E+02 -.239E+03 0.156E+04 0.923E+01 0.335E+01 -.353E+01 -.667E-04 -.381E-04 0.468E-02
-----------------------------------------------------------------------------------------------
-.401E+02 0.194E+02 0.542E+01 -.142E-13 -.114E-12 0.341E-11 0.401E+02 -.194E+02 -.437E+01 0.398E-03 0.457E-03 -.107E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.05223 6.38740 0.00110 -0.004018 0.001905 -0.006835
9.66712 8.78592 29.05230 -0.001193 -0.001375 -0.015180
8.28198 6.38721 0.00190 0.001867 0.005437 -0.002136
6.89550 8.78749 29.05020 -0.001344 0.000382 -0.016420
12.43861 3.98522 0.00289 0.005190 -0.000488 0.008240
11.05240 1.58569 29.05117 0.002687 0.005484 -0.000751
9.66733 3.98560 29.05090 0.001014 0.000040 -0.010860
2.73718 1.58631 0.00241 0.003433 0.008802 0.008086
15.21037 8.78828 0.00005 -0.001080 -0.000106 -0.011394
13.82405 6.38751 0.00207 -0.004722 -0.002500 0.000629
12.43872 8.78698 29.05148 -0.000247 0.000217 -0.011454
5.50985 6.38728 0.00279 0.001896 0.001582 0.000641
8.28239 1.58485 29.05166 0.000104 0.001973 -0.004101
6.89612 3.98585 0.00272 -0.003432 0.001367 -0.003785
5.50992 1.58499 0.00247 -0.006952 -0.000538 0.004168
4.12334 3.98597 0.00059 -0.005191 -0.000435 0.005186
12.43855 7.18378 2.29568 -0.000167 -0.002863 -0.043665
11.05463 4.78534 2.29427 -0.001022 -0.004706 -0.040397
9.66733 7.18524 2.29982 0.003072 -0.003939 -0.037248
13.82888 4.78278 2.30431 -0.007483 -0.006233 -0.036089
11.05154 9.58585 2.29525 0.003584 -0.002151 -0.043066
4.12363 2.38936 2.30423 0.007506 -0.004570 -0.012513
8.28314 9.58729 2.29285 0.002971 0.000951 -0.046864
12.44806 2.38967 2.30405 0.010999 -0.001271 -0.024860
8.28090 4.78624 2.29521 0.005266 -0.011627 -0.049359
6.89625 7.18542 2.29637 0.004899 -0.003919 -0.045008
5.50670 4.78367 2.30148 0.013136 -0.002775 -0.066307
15.21070 7.18058 2.29591 -0.005461 0.008913 -0.065514
9.66900 2.38431 2.29540 0.001758 0.007008 -0.031615
13.82524 9.58701 2.29539 -0.005994 0.000497 -0.043295
6.89005 2.38751 2.29720 0.004187 -0.008241 -0.050835
16.59773 9.58697 2.29385 0.009728 0.011356 -0.052885
5.50334 3.18249 4.56001 -0.007348 0.002084 0.026392
4.12614 5.58041 4.55726 0.003948 0.004209 0.020122
2.75521 3.18747 4.58167 0.004292 0.005680 0.068135
12.43768 5.57932 4.54906 -0.010304 -0.002118 0.019132
6.89993 0.78178 4.54648 -0.005493 -0.000018 0.023290
11.05597 7.98119 4.54765 0.003242 0.002623 0.014815
4.12424 0.77660 4.54877 -0.004223 -0.005713 0.031831
13.82833 7.98355 4.54255 -0.001376 0.016857 0.000758
9.66747 5.57700 4.55161 0.000341 -0.003295 0.022992
8.28527 3.17546 4.54065 0.005890 -0.012228 -0.007883
6.89969 5.58275 4.54769 0.023502 0.022121 -0.033094
11.05663 3.17784 4.54550 0.015821 -0.004884 0.017092
8.28043 7.98118 4.54841 -0.002534 0.005326 0.013965
1.35175 0.78181 4.54458 0.014844 0.012038 0.025090
5.50801 7.98538 4.54123 0.001404 0.034643 -0.028300
9.66902 0.78067 4.55176 0.008317 0.006256 0.010346
6.91674 3.96812 6.80062 -0.031010 0.000853 -0.076706
5.51642 1.55580 6.83941 -0.022551 0.002305 0.033121
4.12312 3.98313 6.89201 -0.037307 0.060460 0.120167
8.28735 1.56943 6.85532 0.006574 -0.019139 0.021804
5.52650 6.40014 6.82324 -0.019385 0.040699 -0.040869
15.21189 8.77805 6.84542 0.002433 0.012737 0.030869
13.81228 6.38974 6.82999 0.004571 0.021647 0.014134
12.44128 8.77363 6.84327 -0.002975 0.009505 0.027092
2.73360 1.55657 6.84247 0.013637 0.020173 0.055102
12.42406 3.97419 6.84344 0.006673 0.008339 0.046842
11.05372 1.57204 6.84588 0.003427 0.004109 0.028070
9.67514 3.97309 6.85027 0.019911 0.009211 0.019273
9.66879 8.76791 6.84422 -0.003254 0.009662 0.027074
8.29010 6.37526 6.86314 0.037638 0.034965 0.008936
6.89905 8.77339 6.84274 0.009763 0.019037 0.026961
11.05047 6.37402 6.84660 -0.005103 0.006851 0.027368
7.59490 3.52397 9.45622 -0.486055 0.743516 -0.281975
7.56639 5.09134 9.18332 -0.333124 -0.450447 0.135213
5.36366 4.37908 9.37846 -0.236016 0.009004 -0.266807
4.16906 5.40106 9.32853 -0.075688 -0.164451 -0.160296
6.99397 4.32551 9.49346 1.035971 -0.649860 -0.533211
4.38694 4.45571 9.17974 -0.204947 -0.101473 0.253071
8.71776 4.30998 11.54850 -3.049592 -0.266632 1.059967
6.54847 5.49850 11.92858 -1.596415 2.665485 0.522660
7.21882 4.27018 11.86447 4.877510 -2.108309 -0.577059
-----------------------------------------------------------------------------------
total drift: 0.000375 0.000405 -0.010774
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.0173202920 eV
energy without entropy= -455.0186125457 energy(sigma->0) = -455.01775104
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.202 7.791
4 0.375 0.213 7.203 7.791
5 0.375 0.214 7.202 7.791
6 0.375 0.213 7.204 7.792
7 0.375 0.214 7.202 7.791
8 0.375 0.214 7.202 7.791
9 0.375 0.214 7.204 7.792
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.203 7.791
12 0.375 0.214 7.202 7.791
13 0.375 0.213 7.204 7.792
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.213 7.203 7.791
17 0.366 0.274 7.197 7.837
18 0.366 0.273 7.198 7.837
19 0.366 0.274 7.197 7.837
20 0.365 0.273 7.198 7.837
21 0.366 0.274 7.197 7.837
22 0.366 0.274 7.198 7.837
23 0.366 0.274 7.198 7.837
24 0.365 0.273 7.200 7.837
25 0.366 0.274 7.197 7.837
26 0.366 0.274 7.197 7.837
27 0.365 0.274 7.198 7.838
28 0.365 0.274 7.199 7.838
29 0.366 0.274 7.195 7.835
30 0.366 0.274 7.196 7.835
31 0.365 0.273 7.200 7.838
32 0.366 0.274 7.196 7.835
33 0.366 0.276 7.196 7.838
34 0.366 0.274 7.200 7.839
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 7.840
41 0.365 0.273 7.199 7.837
42 0.367 0.275 7.197 7.839
43 0.367 0.275 7.199 7.841
44 0.366 0.274 7.199 7.838
45 0.366 0.273 7.200 7.838
46 0.366 0.274 7.198 7.838
47 0.367 0.275 7.199 7.840
48 0.366 0.274 7.199 7.839
49 0.372 0.225 7.214 7.811
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 0.376 0.216 7.218 7.810
54 0.376 0.216 7.202 7.794
55 0.377 0.216 7.211 7.804
56 0.376 0.217 7.200 7.794
57 0.374 0.213 7.207 7.794
58 0.375 0.214 7.206 7.795
59 0.376 0.215 7.202 7.793
60 0.377 0.218 7.204 7.799
61 0.377 0.216 7.200 7.793
62 0.378 0.218 7.208 7.804
63 0.377 0.217 7.200 7.794
64 0.377 0.217 7.200 7.793
65 1.125 0.589 0.333 2.047
66 1.116 0.596 0.329 2.041
67 1.147 0.719 0.344 2.210
68 1.166 0.618 0.347 2.130
69 0.148 0.640 0.000 0.788
70 0.147 0.639 0.000 0.786
71 0.156 0.615 0.000 0.771
72 0.154 0.631 0.000 0.785
73 0.523 0.695 0.107 1.325
--------------------------------------------------
tot 29.38 21.40 462.30 513.07
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): 6060.861
User time (sec): 4746.462
System time (sec): 1314.399
Elapsed time (sec): 6063.639
Maximum memory used (kb): 216628.
Average memory used (kb): N/A
Minor page faults: 197014
Major page faults: 0
Voluntary context switches: 3267