iterations/neb0_image01_iter21_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 2024.09.19 00:01:39
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- 12 2.77 8 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 2.81
6 0.914 0.165 1.000- 13 2.77 9 2.77 7 2.77 5 2.77 4 2.77 8 2.77 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 2.81
9 0.914 0.915 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.80 30 2.80
28 2.80
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 2.81
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 2.81
16 0.164 0.415 1.000- 8 2.77 5 2.77 15 2.77 14 2.77 10 2.77 12 2.77 27 2.80 20 2.80
22 2.80
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 29 2.77 19 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 2.81 10 2.81
21 0.498 0.998 0.079- 39 2.76 37 2.77 38 2.77 23 2.77 19 2.77 31 2.77 30 2.77 17 2.77
22 2.78 15 2.80 2 2.80 11 2.80
22 0.248 0.249 0.079- 33 2.76 24 2.76 20 2.76 39 2.76 27 2.76 31 2.77 23 2.77 35 2.78
21 2.78 16 2.80 8 2.81 15 2.81
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 22 2.77
26 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 2.76 31 2.77 28 2.77 33 2.77 25 2.77
26 2.77 16 2.80 14 2.80 12 2.80
28 0.998 0.748 0.079- 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 2.81
32 0.998 0.998 0.079- 47 2.76 46 2.76 48 2.77 29 2.77 23 2.77 26 2.77 30 2.77 28 2.78
24 2.78 9 2.80 6 2.80 4 2.80
33 0.331 0.331 0.157- 35 2.75 49 2.76 22 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 40 2.77 43 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 2.78 20 2.78 58 2.78 46 2.79
44 2.79 57 2.79 24 2.79 51 2.80
36 0.831 0.581 0.157- 20 2.76 18 2.76 17 2.77 44 2.77 41 2.77 38 2.77 35 2.77 34 2.78
40 2.78 55 2.78 64 2.80 58 2.80
37 0.582 0.081 0.157- 30 2.76 31 2.76 21 2.77 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 2.80
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 0.832 0.156- 28 2.76 30 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.77
36 2.78 55 2.79 56 2.80 54 2.80
41 0.582 0.581 0.157- 25 2.76 18 2.77 43 2.77 19 2.77 36 2.77 42 2.77 44 2.77 45 2.78
38 2.78 64 2.79 60 2.80 62 2.81
42 0.582 0.331 0.156- 29 2.75 49 2.76 31 2.76 25 2.76 37 2.77 48 2.77 41 2.77 44 2.77
43 2.78 33 2.78 60 2.81 52 2.82
43 0.332 0.581 0.157- 25 2.76 27 2.76 26 2.76 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 2.80
45 0.331 0.831 0.157- 19 2.76 26 2.76 43 2.77 39 2.77 23 2.77 47 2.77 46 2.77 38 2.78
41 2.78 63 2.79 61 2.80 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- 26 2.76 28 2.76 32 2.76 48 2.77 40 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- 42 2.77 30 2.77 32 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 65 2.77 62 2.77
50 2.79 51 2.79 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 33 2.80
51 2.80
51 0.164 0.415 0.237- 55 2.78 58 2.79 49 2.79 53 2.80 57 2.80 35 2.80 50 2.80 33 2.83
34 2.83
52 0.666 0.163 0.236- 54 2.76 49 2.76 59 2.77 56 2.77 50 2.77 60 2.78 48 2.80 37 2.81
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 0.666 0.235- 56 2.75 64 2.76 54 2.77 51 2.78 36 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 52 2.77 54 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 51 2.79 55 2.79 44 2.79 57 2.79
36 2.80
59 0.915 0.164 0.236- 58 2.77 52 2.77 57 2.77 54 2.77 60 2.77 63 2.77 48 2.79 46 2.80
44 2.80
60 0.666 0.414 0.236- 58 2.75 49 2.76 64 2.77 59 2.77 62 2.77 52 2.78 44 2.80 41 2.80
42 2.81
61 0.415 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 2.74 64 2.76 61 2.76 53 2.76 63 2.77 49 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 2.79 36 2.80
38 2.80
65 0.501 0.368 0.325- 69 1.00 66 1.59 67 2.39 49 2.77
66 0.418 0.530 0.316- 69 1.02 65 1.59 67 2.33 49 2.71 62 2.74
67 0.256 0.456 0.323- 70 1.01 68 1.58 66 2.33 65 2.39
68 0.094 0.563 0.321- 70 0.98 67 1.58
69 0.405 0.449 0.326- 65 1.00 66 1.02
70 0.163 0.464 0.316- 68 0.98 67 1.01
71 0.563 0.450 0.398-
72 0.305 0.573 0.411-
73 0.427 0.444 0.409-
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)
0.664238750 0.665257270 0.000006430
0.414418390 0.915048220 0.999959990
0.414393130 0.665240060 0.000036830
0.164339720 0.915222480 0.999884110
0.914397160 0.415058800 0.000076870
0.914312480 0.165158020 0.999924340
0.664414170 0.415099740 0.999910990
0.164271650 0.165230420 0.000059460
0.914269660 0.915306760 0.999967720
0.914245190 0.665263810 0.000044770
0.664347220 0.915166630 0.999932040
0.164353380 0.665242780 0.000071120
0.664516930 0.165063750 0.999940720
0.414442170 0.415129780 0.000067240
0.414435650 0.165076270 0.000059860
0.164337450 0.415140050 0.999992220
0.747828230 0.748177360 0.079015600
0.747907720 0.498383960 0.078965660
0.497797740 0.748334620 0.079167260
0.998274090 0.498104740 0.079327250
0.497629770 0.998362160 0.079000270
0.247514390 0.248864620 0.079333420
0.247860110 0.998523210 0.078912100
0.998372830 0.248905980 0.079323910
0.497673350 0.498476050 0.078997210
0.247851370 0.748351730 0.079041780
0.247588480 0.498205910 0.079215010
0.998029540 0.747841940 0.079015710
0.747955490 0.248331540 0.079010780
0.747742110 0.998488050 0.079005650
0.497110390 0.248662910 0.079066950
0.997827900 0.998495620 0.078947160
0.330656290 0.331458800 0.156982010
0.081551030 0.581233020 0.156871310
0.082551740 0.331992560 0.157766000
0.831284740 0.581080020 0.156605710
0.581634190 0.081426760 0.156521030
0.581592510 0.831251280 0.156554250
0.331552630 0.080876440 0.156601790
0.831512780 0.831515540 0.156372480
0.581552030 0.580840600 0.156697710
0.581949230 0.330708960 0.156307680
0.331635840 0.581458520 0.156535750
0.831806710 0.330968980 0.156481960
0.331238290 0.831248860 0.156580780
0.081222580 0.081441340 0.156454290
0.080942750 0.831731530 0.156311360
0.831464040 0.081315030 0.156694750
0.417169430 0.413282100 0.233994480
0.416509610 0.162064810 0.235430490
0.164375830 0.415014280 0.237270730
0.665783820 0.163438520 0.235967220
0.165162790 0.666658700 0.234809310
0.914952670 0.914241310 0.235633470
0.913069290 0.665527530 0.235079860
0.665267120 0.913792920 0.235552650
0.165510290 0.162148080 0.235544040
0.913658870 0.413925010 0.235571240
0.915138920 0.163736130 0.235642630
0.665779950 0.413818410 0.235788550
0.415492590 0.913184270 0.235584910
0.415757590 0.664028010 0.236237680
0.165400400 0.913755490 0.235536000
0.664768990 0.663859070 0.235666730
0.501391320 0.367592550 0.325244620
0.417781650 0.530455430 0.315984550
0.256090120 0.455895450 0.322709780
0.094444890 0.562568090 0.321012200
0.405169040 0.449183580 0.326248620
0.163214150 0.463597820 0.316118020
0.563002050 0.449664880 0.397805040
0.304932300 0.572970270 0.410646870
0.427496530 0.444153170 0.409082370
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)
0.66423875 0.66525727 0.00000643
0.41441839 0.91504822 0.99995999
0.41439313 0.66524006 0.00003683
0.16433972 0.91522248 0.99988411
0.91439716 0.41505880 0.00007687
0.91431248 0.16515802 0.99992434
0.66441417 0.41509974 0.99991099
0.16427165 0.16523042 0.00005946
0.91426966 0.91530676 0.99996772
0.91424519 0.66526381 0.00004477
0.66434722 0.91516663 0.99993204
0.16435338 0.66524278 0.00007112
0.66451693 0.16506375 0.99994072
0.41444217 0.41512978 0.00006724
0.41443565 0.16507627 0.00005986
0.16433745 0.41514005 0.99999222
0.74782823 0.74817736 0.07901560
0.74790772 0.49838396 0.07896566
0.49779774 0.74833462 0.07916726
0.99827409 0.49810474 0.07932725
0.49762977 0.99836216 0.07900027
0.24751439 0.24886462 0.07933342
0.24786011 0.99852321 0.07891210
0.99837283 0.24890598 0.07932391
0.49767335 0.49847605 0.07899721
0.24785137 0.74835173 0.07904178
0.24758848 0.49820591 0.07921501
0.99802954 0.74784194 0.07901571
0.74795549 0.24833154 0.07901078
0.74774211 0.99848805 0.07900565
0.49711039 0.24866291 0.07906695
0.99782790 0.99849562 0.07894716
0.33065629 0.33145880 0.15698201
0.08155103 0.58123302 0.15687131
0.08255174 0.33199256 0.15776600
0.83128474 0.58108002 0.15660571
0.58163419 0.08142676 0.15652103
0.58159251 0.83125128 0.15655425
0.33155263 0.08087644 0.15660179
0.83151278 0.83151554 0.15637248
0.58155203 0.58084060 0.15669771
0.58194923 0.33070896 0.15630768
0.33163584 0.58145852 0.15653575
0.83180671 0.33096898 0.15648196
0.33123829 0.83124886 0.15658078
0.08122258 0.08144134 0.15645429
0.08094275 0.83173153 0.15631136
0.83146404 0.08131503 0.15669475
0.41716943 0.41328210 0.23399448
0.41650961 0.16206481 0.23543049
0.16437583 0.41501428 0.23727073
0.66578382 0.16343852 0.23596722
0.16516279 0.66665870 0.23480931
0.91495267 0.91424131 0.23563347
0.91306929 0.66552753 0.23507986
0.66526712 0.91379292 0.23555265
0.16551029 0.16214808 0.23554404
0.91365887 0.41392501 0.23557124
0.91513892 0.16373613 0.23564263
0.66577995 0.41381841 0.23578855
0.41549259 0.91318427 0.23558491
0.41575759 0.66402801 0.23623768
0.16540040 0.91375549 0.23553600
0.66476899 0.66385907 0.23566673
0.50139132 0.36759255 0.32524462
0.41778165 0.53045543 0.31598455
0.25609012 0.45589545 0.32270978
0.09444489 0.56256809 0.32101220
0.40516904 0.44918358 0.32624862
0.16321415 0.46359782 0.31611802
0.56300205 0.44966488 0.39780504
0.30493230 0.57297027 0.41064687
0.42749653 0.44415317 0.40908237
position of ions in cartesian coordinates (Angst):
11.05216857 6.38749216 0.00018681
9.66713888 8.78586916 29.05124834
8.28205985 6.38732692 0.00107000
6.89550776 8.78754232 29.04904385
12.43868712 3.98520234 0.00223326
11.05243588 1.58577081 29.05021262
9.66737775 3.98559543 29.04982477
2.73720982 1.58646596 0.00172746
15.21037295 8.78835154 29.05147292
13.82400114 6.38755495 0.00130068
12.43873113 8.78700608 29.05043633
5.50990932 6.38735303 0.00206621
8.28245511 1.58486567 29.05068850
6.89612980 3.98588386 0.00195348
5.50989846 1.58498588 0.00173908
4.12330080 3.98598247 29.05218470
12.43858010 7.18365245 2.29559367
11.05474425 4.78525193 2.29414279
9.66738891 7.18516239 2.29999975
13.82898322 4.78257099 2.30464785
11.05154173 9.58581102 2.29514829
4.12373570 2.38948281 2.30482710
8.28326335 9.58735735 2.29258674
12.44865715 2.38987993 2.30455081
8.28093139 4.78613614 2.29505939
6.89635344 7.18532667 2.29635426
5.50676803 4.78354238 2.30138701
15.21067753 7.18043191 2.29559686
9.66912085 2.38436442 2.29545363
13.82521001 9.58701976 2.29530459
6.88986334 2.38754608 2.29708551
16.59792803 9.58709244 2.29360532
5.50337829 3.18251387 4.56070583
4.12618410 5.58073023 4.55748973
2.75562691 3.18763878 4.58348263
12.43755835 5.57926120 4.54977341
6.89990504 0.78182203 4.54731325
11.05605745 7.98128975 4.54827837
4.12422521 0.77653811 4.54965952
13.82836331 7.98382706 4.54299752
9.66746964 5.57696240 4.55244623
8.28528119 3.17531425 4.54111492
6.90009933 5.58289538 4.54774090
11.05686741 3.17781084 4.54617817
8.28039192 7.98126652 4.54904913
1.35197256 0.78196202 4.54537429
5.50806605 7.98590089 4.54122183
9.66912414 0.78074925 4.55236024
6.91612414 3.96814329 6.79810374
5.51619837 1.55607124 6.83982329
4.12302912 3.98477488 6.89328670
8.28749161 1.56926096 6.85541659
5.52673225 6.40094804 6.82177652
15.21203914 8.77812158 6.84572035
13.81242597 6.39008707 6.82963665
12.44131488 8.77381635 6.84337234
2.73385570 1.55687076 6.84312220
12.42421667 3.97431622 6.84391242
11.05371636 1.57211848 6.84598647
9.67541703 3.97329269 6.85022580
9.66871571 8.76797237 6.84430957
8.29046855 6.37568937 6.86327411
6.89913523 8.77345696 6.84288861
11.05029644 6.37406729 6.84668664
7.59660606 3.52945340 9.44914029
7.57245622 5.09318733 9.18011293
5.36647895 4.37729694 9.37549708
4.16566893 5.40151822 9.32617828
6.98209507 4.31285267 9.47830891
4.37947010 4.45125153 9.18399056
8.73464187 4.31747389 11.55719541
6.55698568 5.50139513 11.93028153
7.20175188 4.26455301 11.88482904
--------------------------------------------------------------------------------------------------------
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 4704 (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) : 0.4218663E+04 (-0.2538093E+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] -14410.689450
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010552 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64167345
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401626.91227404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.45792850
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00231691
eigenvalues EBANDS = 2466.82969819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4218.66252249 eV
energy without entropy = 4218.66483940 energy(sigma->0) = 4218.66329479
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4322787E+04 (-0.3925268E+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] -14410.689450
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010552 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64167345
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401626.91227404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.45792850
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00292833
eigenvalues EBANDS = -1855.95625334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.12404046 eV
energy without entropy = -104.12111212 energy(sigma->0) = -104.12306435
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3227117E+03 (-0.3014424E+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] -14410.689450
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010552 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64167345
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401626.91227404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.45792850
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01255858
eigenvalues EBANDS = -2178.68340154
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.83570175 eV
energy without entropy = -426.84826033 energy(sigma->0) = -426.83988794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10904
total energy-change (2. order) :-0.8607995E+01 (-0.8504318E+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] -14410.689450
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010552 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64167345
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401626.91227404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.45792850
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01420718
eigenvalues EBANDS = -2187.29304514
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.44369674 eV
energy without entropy = -435.45790393 energy(sigma->0) = -435.44843247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11208
total energy-change (2. order) :-0.2818776E+00 (-0.2811681E+00)
number of electron 674.0000007 magnetization 69.8784764
augmentation part 188.3482457 magnetization 53.6149406
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14410.689450
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010552 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99218E+01 rms(broyden)= 0.99214E+01
rms(prec ) = 0.99970E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64167345
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401626.91227404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.45792850
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01409589
eigenvalues EBANDS = -2187.57481148
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.72557438 eV
energy without entropy = -435.73967027 energy(sigma->0) = -435.73027301
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9713
total energy-change (2. order) : 0.4796999E+02 (-0.1079219E+02)
number of electron 674.0000008 magnetization 67.4135489
augmentation part 199.8411919 magnetization 49.5859140
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.724112 electrons x Angstroem
Tr[quadrupol] -14398.069135
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015340 eV
added-field ion interaction 34.452898 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74139E+01 rms(broyden)= 0.74130E+01
rms(prec ) = 0.79332E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8430
0.8430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.08978386
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -400776.01459324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07571486
PAW double counting = 52029.86965864 -50321.80401344
entropy T*S EENTRO = 0.01134074
eigenvalues EBANDS = -2939.77936924
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.75558823 eV
energy without entropy = -387.76692897 energy(sigma->0) = -387.75936847
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11123
total energy-change (2. order) :-0.3627496E+03 (-0.3711712E+02)
number of electron 674.0000007 magnetization 65.9619988
augmentation part 182.5376380 magnetization 47.1395627
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -6.510863 electrons x Angstroem
Tr[quadrupol] -14417.774671
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.240168 eV
added-field ion interaction -251.505709 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13713E+02 rms(broyden)= 0.13712E+02
rms(prec ) = 0.18574E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5945
1.0169 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1100.90634886
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401784.55824433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.51843287
PAW double counting = 55674.23973604 -53995.81870712
entropy T*S EENTRO = -0.00298309
eigenvalues EBANDS = -1964.58568984
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -750.50521702 eV
energy without entropy = -750.50223393 energy(sigma->0) = -750.50422266
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10128
total energy-change (2. order) : 0.2462365E+03 (-0.1189753E+02)
number of electron 674.0000007 magnetization 62.8068683
augmentation part 195.7403604 magnetization 50.7534552
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 2.351780 electrons x Angstroem
Tr[quadrupol] -14421.367752
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.161807 eV
added-field ion interaction 104.879698 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89300E+01 rms(broyden)= 0.89296E+01
rms(prec ) = 0.10381E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6403
1.4178 0.3612 0.1418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1458.37011620
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401485.55533080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.27060855
PAW double counting = 57478.24770341 -55822.96323542
entropy T*S EENTRO = 0.00096186
eigenvalues EBANDS = -2351.43546242
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -504.26874902 eV
energy without entropy = -504.26971088 energy(sigma->0) = -504.26906964
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10260
total energy-change (2. order) : 0.1103234E+03 (-0.7487275E+01)
number of electron 674.0000008 magnetization 60.4317880
augmentation part 202.3603690 magnetization 47.5991486
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.602144 electrons x Angstroem
Tr[quadrupol] -14393.075650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010607 eV
added-field ion interaction 28.649707 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47339E+01 rms(broyden)= 0.47335E+01
rms(prec ) = 0.55689E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7237
1.8626 0.5249 0.3859 0.1214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.29132544
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -400706.89283187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.19993950
PAW double counting = 60663.85427150 -59043.99011547
entropy T*S EENTRO = 0.01015917
eigenvalues EBANDS = -2914.21401159
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.94537371 eV
energy without entropy = -393.95553289 energy(sigma->0) = -393.94876010
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10136
total energy-change (2. order) :-0.6334891E+01 (-0.4169173E+01)
number of electron 674.0000008 magnetization 58.8826788
augmentation part 200.9489558 magnetization 44.1201703
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -1.459293 electrons x Angstroem
Tr[quadrupol] -14403.038033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.062300 eV
added-field ion interaction -65.078457 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48849E+01 rms(broyden)= 0.48845E+01
rms(prec ) = 0.66734E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6807
2.0173 0.5823 0.1260 0.3389 0.3389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1288.51146802
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401046.88757879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.21857633
PAW double counting = 61679.78591210 -60059.02230209
entropy T*S EENTRO = -0.02896116
eigenvalues EBANDS = -2489.65326915
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.28026515 eV
energy without entropy = -400.25130399 energy(sigma->0) = -400.27061143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10126
total energy-change (2. order) : 0.1879919E+02 (-0.2071521E+01)
number of electron 674.0000008 magnetization 57.5583831
augmentation part 200.0704438 magnetization 40.4141696
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.024050 electrons x Angstroem
Tr[quadrupol] -14416.610885
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction 1.000794 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36609E+01 rms(broyden)= 0.36607E+01
rms(prec ) = 0.46727E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6566
2.1883 0.5526 0.4304 0.4304 0.1280 0.2100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.65300215
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401327.87365698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.40133327
PAW double counting = 62147.27002311 -60527.11401542
entropy T*S EENTRO = -0.00904766
eigenvalues EBANDS = -2258.60460777
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.48107970 eV
energy without entropy = -381.47203204 energy(sigma->0) = -381.47806381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10030
total energy-change (2. order) : 0.4079750E+01 (-0.8011136E+00)
number of electron 674.0000008 magnetization 56.2582123
augmentation part 200.8474959 magnetization 41.9926827
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.947751 electrons x Angstroem
Tr[quadrupol] -14407.810754
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026278 eV
added-field ion interaction 47.921250 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26339E+01 rms(broyden)= 0.26330E+01
rms(prec ) = 0.31950E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6418
2.0224 0.7064 0.7064 0.3484 0.3484 0.1271 0.2336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.54719736
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401125.04841005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.54967108
PAW double counting = 62546.41110707 -60932.15684794
entropy T*S EENTRO = 0.00176885
eigenvalues EBANDS = -2495.50170566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.40132968 eV
energy without entropy = -377.40309853 energy(sigma->0) = -377.40191930
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10088
total energy-change (2. order) : 0.4007185E+01 (-0.2349866E+00)
number of electron 674.0000008 magnetization 55.5826425
augmentation part 200.9538396 magnetization 39.7295624
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.820358 electrons x Angstroem
Tr[quadrupol] -14405.180228
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019688 eV
added-field ion interaction 29.241646 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17659E+01 rms(broyden)= 0.17658E+01
rms(prec ) = 0.21226E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5958
2.0253 0.7023 0.7023 0.3548 0.3548 0.1273 0.2264 0.2731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.87418334
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401086.84275304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.53381879
PAW double counting = 62116.02835555 -60496.89072804
entropy T*S EENTRO = -0.00723605
eigenvalues EBANDS = -2516.88567517
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.39414503 eV
energy without entropy = -373.38690898 energy(sigma->0) = -373.39173302
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10172
total energy-change (2. order) :-0.1130611E+01 (-0.9457460E-01)
number of electron 674.0000008 magnetization 54.0579980
augmentation part 200.9759621 magnetization 38.3087402
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.760414 electrons x Angstroem
Tr[quadrupol] -14402.956192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016916 eV
added-field ion interaction 20.298581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12479E+01 rms(broyden)= 0.12478E+01
rms(prec ) = 0.13307E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5991
2.0325 0.7998 0.7998 0.3782 0.3782 0.3909 0.1273 0.2251 0.2603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.93389059
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401050.75374750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.24826044
PAW double counting = 62102.59924064 -60483.28175576
entropy T*S EENTRO = -0.01343300
eigenvalues EBANDS = -2543.05310112
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.52475610 eV
energy without entropy = -374.51132311 energy(sigma->0) = -374.52027844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10507
total energy-change (2. order) :-0.5143100E+01 (-0.1133076E+00)
number of electron 674.0000008 magnetization 51.9808376
augmentation part 201.0730653 magnetization 36.3083417
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.696245 electrons x Angstroem
Tr[quadrupol] -14400.836014
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014182 eV
added-field ion interaction 39.358976 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14891E+01 rms(broyden)= 0.14891E+01
rms(prec ) = 0.17766E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6198
1.8940 0.8905 0.8905 0.6351 0.6351 0.3451 0.3451 0.1273 0.2275 0.2081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.99701929
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401000.64751205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.07659125
PAW double counting = 62107.73443464 -60488.63941842
entropy T*S EENTRO = -0.01100327
eigenvalues EBANDS = -2613.97385740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.66785635 eV
energy without entropy = -379.65685309 energy(sigma->0) = -379.66418860
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10915
total energy-change (2. order) :-0.4293172E+01 (-0.1504050E+00)
number of electron 674.0000008 magnetization 50.4019498
augmentation part 200.6947306 magnetization 34.9263406
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.659344 electrons x Angstroem
Tr[quadrupol] -14401.828697
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012718 eV
added-field ion interaction 27.436794 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13416E+01 rms(broyden)= 0.13416E+01
rms(prec ) = 0.16556E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6228
1.4515 1.4515 0.7563 0.7563 0.8540 0.3421 0.3421 0.3389 0.1273 0.2342
0.1967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.07630114
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401052.72721755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.10146309
PAW double counting = 61982.01689689 -60360.68379045
entropy T*S EENTRO = -0.02014092
eigenvalues EBANDS = -2554.52043045
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.96102866 eV
energy without entropy = -383.94088774 energy(sigma->0) = -383.95431502
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10611
total energy-change (2. order) :-0.2556927E+01 (-0.9454610E-01)
number of electron 674.0000008 magnetization 47.6911726
augmentation part 200.4060535 magnetization 32.4157123
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.606091 electrons x Angstroem
Tr[quadrupol] -14403.818828
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010747 eV
added-field ion interaction 19.795767 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91522E+00 rms(broyden)= 0.91519E+00
rms(prec ) = 0.10598E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6594
1.8038 1.8038 0.8938 0.6620 0.6620 0.6123 0.3440 0.3440 0.1273 0.2335
0.2335 0.1923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.43724591
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401104.76589452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.23348680
PAW double counting = 61891.73183902 -60268.91056205
entropy T*S EENTRO = -0.00851200
eigenvalues EBANDS = -2497.03144883
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.51795607 eV
energy without entropy = -386.50944407 energy(sigma->0) = -386.51511874
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10944
total energy-change (2. order) :-0.4591877E+01 (-0.9320838E-01)
number of electron 674.0000008 magnetization 44.8276243
augmentation part 200.3699214 magnetization 30.2723639
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.663925 electrons x Angstroem
Tr[quadrupol] -14405.598424
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012896 eV
added-field ion interaction 37.531950 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68861E+00 rms(broyden)= 0.68858E+00
rms(prec ) = 0.71625E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6727
1.9236 1.9236 1.0115 0.6443 0.6443 0.7206 0.3581 0.3581 0.3604 0.1273
0.2533 0.2295 0.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.17127948
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401123.69976725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.88122835
PAW double counting = 61886.64496501 -60264.06042012
entropy T*S EENTRO = -0.00930285
eigenvalues EBANDS = -2496.83370571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.10983350 eV
energy without entropy = -391.10053065 energy(sigma->0) = -391.10673255
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10835
total energy-change (2. order) :-0.3212134E+01 (-0.6949443E-01)
number of electron 674.0000008 magnetization 41.1483739
augmentation part 200.4501648 magnetization 27.3510211
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.737355 electrons x Angstroem
Tr[quadrupol] -14404.890701
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015906 eV
added-field ion interaction 30.683000 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61066E+00 rms(broyden)= 0.61064E+00
rms(prec ) = 0.63110E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7012
2.0223 2.0223 0.9878 0.9878 0.7398 0.7398 0.4632 0.3504 0.3504 0.3612
0.1273 0.2335 0.2389 0.1914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.31931948
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401107.76403587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.63818480
PAW double counting = 61918.31305181 -60296.70762909
entropy T*S EENTRO = -0.01291798
eigenvalues EBANDS = -2505.90382986
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.32196711 eV
energy without entropy = -394.30904913 energy(sigma->0) = -394.31766112
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11461
total energy-change (2. order) :-0.3392453E+01 (-0.1008872E+00)
number of electron 674.0000008 magnetization 38.2308780
augmentation part 200.4756752 magnetization 25.6775789
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.777986 electrons x Angstroem
Tr[quadrupol] -14405.007514
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017707 eV
added-field ion interaction 43.979838 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62198E+00 rms(broyden)= 0.62197E+00
rms(prec ) = 0.67931E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7357
2.4474 2.0007 1.1025 1.1025 0.7169 0.7169 0.5727 0.5727 0.3492 0.3492
0.1273 0.3126 0.2405 0.2327 0.1909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.61435591
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401092.94747676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.41653926
PAW double counting = 61905.57284184 -60284.38967922
entropy T*S EENTRO = -0.01812515
eigenvalues EBANDS = -2534.75876575
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.71442029 eV
energy without entropy = -397.69629513 energy(sigma->0) = -397.70837857
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11449
total energy-change (2. order) :-0.2557208E+01 (-0.7339349E-01)
number of electron 674.0000008 magnetization 34.6066551
augmentation part 200.4120588 magnetization 23.1068690
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.743649 electrons x Angstroem
Tr[quadrupol] -14405.531069
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016179 eV
added-field ion interaction 46.476309 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68538E+00 rms(broyden)= 0.68537E+00
rms(prec ) = 0.78417E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7766
3.0444 2.0943 1.2723 1.2723 0.6788 0.6788 0.6578 0.6578 0.3511 0.3511
0.1273 0.3258 0.1911 0.2285 0.2523 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.11235579
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401097.36917891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.76417131
PAW double counting = 61862.44435765 -60241.11609759
entropy T*S EENTRO = -0.01611242
eigenvalues EBANDS = -2533.88701382
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.27162838 eV
energy without entropy = -400.25551597 energy(sigma->0) = -400.26625758
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12047
total energy-change (2. order) :-0.3137465E+01 (-0.9784157E-01)
number of electron 674.0000008 magnetization 29.9963865
augmentation part 200.2918263 magnetization 19.7919012
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.636999 electrons x Angstroem
Tr[quadrupol] -14406.296828
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011871 eV
added-field ion interaction 36.009769 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73134E+00 rms(broyden)= 0.73133E+00
rms(prec ) = 0.88505E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8639
4.4059 2.2342 1.3801 1.3801 0.6906 0.6906 0.7097 0.7097 0.4715 0.3504
0.3504 0.1273 0.3197 0.2426 0.2304 0.1909 0.2026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.65012345
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401114.38482253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.57549542
PAW double counting = 61789.90219360 -60168.18103159
entropy T*S EENTRO = -0.01890969
eigenvalues EBANDS = -2507.74803116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.40909289 eV
energy without entropy = -403.39018320 energy(sigma->0) = -403.40278966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12673
total energy-change (2. order) :-0.3723613E+01 (-0.1440330E+00)
number of electron 674.0000008 magnetization 25.8943106
augmentation part 200.1006016 magnetization 17.7581429
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.397570 electrons x Angstroem
Tr[quadrupol] -14408.337539
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004624 eV
added-field ion interaction 20.102383 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80217E+00 rms(broyden)= 0.80216E+00
rms(prec ) = 0.10163E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9252
5.7234 2.3811 1.4530 1.4530 0.7009 0.7009 0.7303 0.7303 0.5065 0.3500
0.3500 0.1273 0.3247 0.2741 0.2352 0.2352 0.1908 0.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.74998399
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401152.85057559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.86232592
PAW double counting = 61679.66680233 -60057.28470299
entropy T*S EENTRO = -0.02855744
eigenvalues EBANDS = -2455.04387173
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.13270592 eV
energy without entropy = -407.10414848 energy(sigma->0) = -407.12318677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12176
total energy-change (2. order) :-0.2430120E+01 (-0.9133585E-01)
number of electron 674.0000008 magnetization 24.9407939
augmentation part 199.9603883 magnetization 18.7206333
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.136111 electrons x Angstroem
Tr[quadrupol] -14410.869708
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000542 eV
added-field ion interaction 6.476108 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81068E+00 rms(broyden)= 0.81067E+00
rms(prec ) = 0.10447E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8818
5.7769 2.3892 1.4570 1.4570 0.7010 0.7010 0.7288 0.7288 0.5008 0.3499
0.3499 0.1273 0.3237 0.2678 0.2344 0.2344 0.1908 0.1854 0.0504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.12779187
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401195.68183657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.96803149
PAW double counting = 61575.51669906 -59952.54932381
entropy T*S EENTRO = -0.01846768
eigenvalues EBANDS = -2399.72160987
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.56282591 eV
energy without entropy = -409.54435823 energy(sigma->0) = -409.55667002
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10503
total energy-change (2. order) :-0.8010035E-01 (-0.6180653E-02)
number of electron 674.0000008 magnetization 22.7258143
augmentation part 199.9353291 magnetization 16.8781680
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.139455 electrons x Angstroem
Tr[quadrupol] -14411.585342
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000569 eV
added-field ion interaction 11.628188 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74498E+00 rms(broyden)= 0.74498E+00
rms(prec ) = 0.94897E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8836
6.0118 2.3901 1.4713 1.4713 0.6952 0.6952 0.7249 0.7249 0.3748 0.3748
0.4767 0.3502 0.3502 0.1273 0.3236 0.2621 0.2352 0.2352 0.1909 0.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.27984471
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401205.22575574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.86638741
PAW double counting = 61555.89450242 -59932.85286371
entropy T*S EENTRO = -0.01695798
eigenvalues EBANDS = -2395.38397298
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.64292627 eV
energy without entropy = -409.62596829 energy(sigma->0) = -409.63727361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11574
total energy-change (2. order) :-0.1143252E+01 (-0.1941547E-01)
number of electron 674.0000008 magnetization 19.9077797
augmentation part 199.9130525 magnetization 15.0246068
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.037840 electrons x Angstroem
Tr[quadrupol] -14412.766468
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction -1.800421 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82420E+00 rms(broyden)= 0.82420E+00
rms(prec ) = 0.10614E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8978
6.3496 2.3898 1.4877 1.4877 0.6816 0.6816 0.6871 0.6871 0.7260 0.7260
0.4909 0.3501 0.3501 0.1273 0.3258 0.2834 0.2359 0.2359 0.1906 0.1897
0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.85176251
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401222.43692575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.96454983
PAW double counting = 61523.41199198 -59900.40699852
entropy T*S EENTRO = -0.01004078
eigenvalues EBANDS = -2364.95640688
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.78617800 eV
energy without entropy = -410.77613723 energy(sigma->0) = -410.78283108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12008
total energy-change (2. order) :-0.5828661E+00 (-0.2008600E-01)
number of electron 674.0000008 magnetization 15.3897252
augmentation part 199.8968718 magnetization 11.5424690
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.214177 electrons x Angstroem
Tr[quadrupol] -14414.621210
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001342 eV
added-field ion interaction -5.717259 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80776E+00 rms(broyden)= 0.80776E+00
rms(prec ) = 0.10479E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9647
7.3482 2.3926 1.5238 1.5238 1.1469 1.1469 0.7029 0.7029 0.7353 0.7353
0.5332 0.3502 0.3502 0.1273 0.3331 0.3037 0.2409 0.2409 0.2279 0.1912
0.1890 0.1782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.93362449
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401245.14260149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.50373182
PAW double counting = 61485.46131009 -59862.50209411
entropy T*S EENTRO = -0.00934503
eigenvalues EBANDS = -2338.40955948
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.36904411 eV
energy without entropy = -411.35969908 energy(sigma->0) = -411.36592910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13060
total energy-change (2. order) :-0.1026499E+01 (-0.3354729E-01)
number of electron 674.0000008 magnetization 8.6468970
augmentation part 199.8475856 magnetization 6.4071138
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.339456 electrons x Angstroem
Tr[quadrupol] -14417.328552
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003371 eV
added-field ion interaction -23.240790 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53352E+00 rms(broyden)= 0.53350E+00
rms(prec ) = 0.61791E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0870
9.7902 2.3280 1.8092 1.8092 1.3067 1.3067 0.7084 0.7084 0.7555 0.7555
0.4730 0.4730 0.3500 0.3500 0.1273 0.3528 0.3304 0.2314 0.2449 0.2449
0.1911 0.1879 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.40806409
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401291.05111234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.31603696
PAW double counting = 61431.60111137 -59808.57763292
entropy T*S EENTRO = 0.00778426
eigenvalues EBANDS = -2274.89568396
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.39554292 eV
energy without entropy = -412.40332719 energy(sigma->0) = -412.39813768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13269
total energy-change (2. order) :-0.1984091E+01 (-0.3843588E-01)
number of electron 674.0000008 magnetization 4.9547178
augmentation part 199.8309822 magnetization 3.7710907
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.606717 electrons x Angstroem
Tr[quadrupol] -14420.683224
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010769 eV
added-field ion interaction -50.589856 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42178E+00 rms(broyden)= 0.42176E+00
rms(prec ) = 0.46835E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1991
12.9460 2.0648 2.0648 2.0704 1.1827 1.1827 0.7092 0.7092 0.7827 0.7827
0.5748 0.5748 0.3500 0.3500 0.4073 0.1273 0.3191 0.3191 0.2305 0.2424
0.2424 0.1910 0.1879 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.05160075
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401343.80822039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.38665395
PAW double counting = 61378.07079455 -59755.18002712
entropy T*S EENTRO = 0.00996887
eigenvalues EBANDS = -2194.70629433
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.37963413 eV
energy without entropy = -414.38960299 energy(sigma->0) = -414.38295708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11983
total energy-change (2. order) :-0.2301923E+00 (-0.1225837E-01)
number of electron 674.0000008 magnetization 4.9712145
augmentation part 199.7711234 magnetization 4.4340126
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.848327 electrons x Angstroem
Tr[quadrupol] -14423.756232
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021054 eV
added-field ion interaction -42.894058 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46873E+00 rms(broyden)= 0.46855E+00
rms(prec ) = 0.53957E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2120
13.9689 2.0665 2.0665 1.9956 1.2016 1.2016 0.8364 0.8364 0.7119 0.7119
0.7030 0.5227 0.5227 0.3500 0.3500 0.1273 0.3387 0.3221 0.2437 0.2437
0.2307 0.2020 0.1910 0.1878 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.73711390
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401365.67143806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.10329521
PAW double counting = 61388.09877335 -59765.72678439
entropy T*S EENTRO = 0.00249278
eigenvalues EBANDS = -2179.94916886
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.60982647 eV
energy without entropy = -414.61231925 energy(sigma->0) = -414.61065740
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10786
total energy-change (2. order) :-0.2846988E-01 (-0.7251243E-02)
number of electron 674.0000008 magnetization 5.1784881
augmentation part 199.9476059 magnetization 4.5572434
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.792766 electrons x Angstroem
Tr[quadrupol] -14423.869334
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018386 eV
added-field ion interaction -28.258135 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31848E+00 rms(broyden)= 0.31834E+00
rms(prec ) = 0.34419E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3105
16.5256 2.1145 2.1145 1.8780 1.4237 1.4237 1.0172 1.0172 0.7093 0.7093
0.6525 0.6525 0.5295 0.3501 0.3501 0.3968 0.1273 0.3209 0.3209 0.2433
0.2433 0.2306 0.1911 0.1880 0.1675 0.1745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.37570425
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401350.06492470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.96882106
PAW double counting = 61404.72644094 -59782.53156020
entropy T*S EENTRO = 0.00705372
eigenvalues EBANDS = -2209.91572103
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.63829635 eV
energy without entropy = -414.64535007 energy(sigma->0) = -414.64064759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11375
total energy-change (2. order) :-0.7146973E+00 (-0.1160941E-01)
number of electron 674.0000008 magnetization 3.8166864
augmentation part 199.9590460 magnetization 3.0817567
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.667176 electrons x Angstroem
Tr[quadrupol] -14422.849094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013022 eV
added-field ion interaction -41.696880 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34083E+00 rms(broyden)= 0.34079E+00
rms(prec ) = 0.41418E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3920
19.2050 2.2446 2.2446 1.7678 1.4988 1.4988 1.0935 1.0935 0.7099 0.7099
0.6971 0.6971 0.4709 0.4709 0.3501 0.3501 0.1273 0.3259 0.3259 0.2737
0.2414 0.2414 0.2305 0.1911 0.1878 0.1683 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.94232345
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401337.96668192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.26989435
PAW double counting = 61451.18012540 -59829.14017885
entropy T*S EENTRO = 0.00603125
eigenvalues EBANDS = -2208.44039692
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.35299364 eV
energy without entropy = -415.35902489 energy(sigma->0) = -415.35500406
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10745
total energy-change (2. order) :-0.2124200E+00 (-0.4921017E-02)
number of electron 674.0000008 magnetization 3.0785647
augmentation part 199.9643259 magnetization 2.5810171
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.690606 electrons x Angstroem
Tr[quadrupol] -14422.720293
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013953 eV
added-field ion interaction -51.403285 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28034E+00 rms(broyden)= 0.28034E+00
rms(prec ) = 0.35471E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4243
20.6018 2.3411 2.3411 1.6631 1.5390 1.5390 1.1629 1.1629 0.7119 0.7119
0.7427 0.7427 0.4797 0.4797 0.4808 0.3500 0.3500 0.1273 0.3370 0.3270
0.2649 0.2400 0.2400 0.2303 0.1911 0.1878 0.1684 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.23498799
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401334.43390724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.92055587
PAW double counting = 61480.10303412 -59858.24212664
entropy T*S EENTRO = 0.00470352
eigenvalues EBANDS = -2201.94855085
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56541363 eV
energy without entropy = -415.57011715 energy(sigma->0) = -415.56698147
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10310
total energy-change (2. order) :-0.1317996E+00 (-0.1735969E-02)
number of electron 674.0000008 magnetization 2.4918124
augmentation part 199.9824213 magnetization 2.1393969
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.701800 electrons x Angstroem
Tr[quadrupol] -14422.296231
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014409 eV
added-field ion interaction -54.330341 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21885E+00 rms(broyden)= 0.21885E+00
rms(prec ) = 0.26310E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4411
21.6366 2.4726 2.4726 1.4848 1.4848 1.4870 1.3758 1.3758 0.7115 0.7115
0.7963 0.7963 0.5575 0.4963 0.4963 0.3500 0.3500 0.1273 0.3419 0.3276
0.2855 0.2433 0.2433 0.2312 0.2226 0.1911 0.1878 0.1682 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.30747522
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401321.52034574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.63682269
PAW double counting = 61494.73943992 -59873.01583316
entropy T*S EENTRO = 0.00470041
eigenvalues EBANDS = -2211.64536215
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.69721321 eV
energy without entropy = -415.70191362 energy(sigma->0) = -415.69878001
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10575
total energy-change (2. order) :-0.2697009E+00 (-0.1533622E-02)
number of electron 674.0000008 magnetization 2.2879748
augmentation part 200.0182973 magnetization 2.0322282
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.682176 electrons x Angstroem
Tr[quadrupol] -14421.614416
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013614 eV
added-field ion interaction -52.811163 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17702E+00 rms(broyden)= 0.17701E+00
rms(prec ) = 0.20319E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4301
22.1062 2.5472 2.5472 1.5710 1.5710 1.4581 1.3598 1.3598 0.8183 0.8183
0.7106 0.7106 0.5575 0.5575 0.3500 0.3500 0.4283 0.4283 0.3331 0.3199
0.1273 0.2634 0.2409 0.2409 0.2304 0.1911 0.1879 0.1823 0.1688 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.82744810
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401298.34105030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.18751997
PAW double counting = 61514.22405642 -59892.67482386
entropy T*S EENTRO = 0.00283092
eigenvalues EBANDS = -2235.98878492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96691407 eV
energy without entropy = -415.96974499 energy(sigma->0) = -415.96785771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10530
total energy-change (2. order) :-0.1638279E+00 (-0.1081786E-02)
number of electron 674.0000008 magnetization 2.0268491
augmentation part 200.0450074 magnetization 1.8007509
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.642197 electrons x Angstroem
Tr[quadrupol] -14420.894458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012065 eV
added-field ion interaction -49.716160 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12959E+00 rms(broyden)= 0.12959E+00
rms(prec ) = 0.14730E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4413
22.7475 2.7260 2.7260 1.5498 1.4858 1.4858 1.4002 1.4002 0.8931 0.8931
0.7101 0.7101 0.6559 0.6559 0.4911 0.4911 0.3500 0.3500 0.3382 0.3325
0.3148 0.1273 0.2521 0.2303 0.2400 0.2400 0.1911 0.1878 0.1689 0.1689
0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.92400007
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401276.77863407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.88972354
PAW double counting = 61526.37274816 -59904.91928150
entropy T*S EENTRO = 0.00307107
eigenvalues EBANDS = -2260.41825879
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.13074192 eV
energy without entropy = -416.13381299 energy(sigma->0) = -416.13176561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10437
total energy-change (2. order) :-0.1377213E+00 (-0.6405856E-03)
number of electron 674.0000008 magnetization 1.6802086
augmentation part 200.0699786 magnetization 1.4900596
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.596480 electrons x Angstroem
Tr[quadrupol] -14420.312241
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010409 eV
added-field ion interaction -44.397231 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11045E+00 rms(broyden)= 0.11045E+00
rms(prec ) = 0.12946E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4398
23.2609 2.7961 2.7961 1.6749 1.4662 1.4662 1.4284 1.4284 0.9389 0.9389
0.7107 0.7107 0.6912 0.6912 0.5075 0.5075 0.3500 0.3500 0.4196 0.1273
0.3409 0.3243 0.3051 0.2500 0.2404 0.2404 0.2304 0.1911 0.1878 0.1682
0.1682 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.24458553
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401256.90573466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64775507
PAW double counting = 61528.32023910 -59906.92683669
entropy T*S EENTRO = 0.00216585
eigenvalues EBANDS = -2285.44652698
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26846319 eV
energy without entropy = -416.27062903 energy(sigma->0) = -416.26918513
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10435
total energy-change (2. order) :-0.4601793E-01 (-0.3858194E-03)
number of electron 674.0000008 magnetization 1.2067726
augmentation part 200.0885472 magnetization 1.0754429
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.568246 electrons x Angstroem
Tr[quadrupol] -14419.883404
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009447 eV
added-field ion interaction -40.600290 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95995E-01 rms(broyden)= 0.95994E-01
rms(prec ) = 0.11418E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4380
23.5967 2.8476 2.8476 1.7938 1.5253 1.5253 1.4423 1.4423 0.9960 0.9960
0.7117 0.7117 0.7672 0.7672 0.5401 0.4951 0.4951 0.3500 0.3500 0.1273
0.3507 0.3205 0.3205 0.2960 0.2467 0.2409 0.2409 0.2304 0.1911 0.1878
0.1683 0.1683 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.04248842
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401242.09861140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52354891
PAW double counting = 61524.60991713 -59903.23619553
entropy T*S EENTRO = 0.00206990
eigenvalues EBANDS = -2303.95358814
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.31448111 eV
energy without entropy = -416.31655101 energy(sigma->0) = -416.31517108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11232
total energy-change (2. order) :-0.1167980E+00 (-0.5323845E-03)
number of electron 674.0000008 magnetization 1.0677427
augmentation part 200.1110233 magnetization 1.0104977
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.511820 electrons x Angstroem
Tr[quadrupol] -14418.978542
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007664 eV
added-field ion interaction -35.041670 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90191E-01 rms(broyden)= 0.90190E-01
rms(prec ) = 0.11159E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4319
23.5452 2.9242 2.9242 1.8997 1.6194 1.6194 1.4767 1.4767 1.0031 1.0031
0.8609 0.8609 0.7116 0.7116 0.5752 0.5752 0.4893 0.4893 0.3500 0.3500
0.1273 0.3460 0.3228 0.3153 0.2691 0.2304 0.2411 0.2411 0.2441 0.1911
0.1878 0.1682 0.1682 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.60289196
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401216.60435698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30070248
PAW double counting = 61518.01228083 -59896.63522064
entropy T*S EENTRO = 0.00203397
eigenvalues EBANDS = -2334.90550029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43127907 eV
energy without entropy = -416.43331304 energy(sigma->0) = -416.43195706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11925
total energy-change (2. order) :-0.1288496E+00 (-0.7715724E-03)
number of electron 674.0000008 magnetization 1.1731219
augmentation part 200.1261543 magnetization 1.1104150
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.426710 electrons x Angstroem
Tr[quadrupol] -14417.544515
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005327 eV
added-field ion interaction -27.941486 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68736E-01 rms(broyden)= 0.68734E-01
rms(prec ) = 0.82148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4231
23.3178 2.9904 2.9904 2.2218 1.6594 1.6594 1.4923 1.4923 1.0719 1.0719
0.9030 0.9030 0.7111 0.7111 0.6993 0.6993 0.4914 0.4914 0.3500 0.3500
0.1273 0.3562 0.3282 0.3282 0.3053 0.2539 0.2305 0.2407 0.2407 0.2395
0.1911 0.1878 0.1682 0.1682 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.70541226
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401182.65577613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05907791
PAW double counting = 61521.00785610 -59899.64190199
entropy T*S EENTRO = 0.00166481
eigenvalues EBANDS = -2375.83235121
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56012866 eV
energy without entropy = -416.56179347 energy(sigma->0) = -416.56068360
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12591
total energy-change (2. order) :-0.1496040E+00 (-0.1325176E-02)
number of electron 674.0000008 magnetization 1.1445335
augmentation part 200.1416627 magnetization 1.0150192
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.301824 electrons x Angstroem
Tr[quadrupol] -14415.626245
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002665 eV
added-field ion interaction -16.161670 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53841E-01 rms(broyden)= 0.53837E-01
rms(prec ) = 0.58656E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4058
23.3025 3.5028 2.5723 2.5723 1.5015 1.5015 1.5666 1.5666 1.3158 0.9710
0.9710 0.7110 0.7110 0.8127 0.8127 0.6593 0.4896 0.4896 0.3500 0.3500
0.4021 0.3470 0.3282 0.3149 0.1273 0.2861 0.2482 0.2405 0.2405 0.2304
0.2330 0.1911 0.1878 0.1656 0.1682 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.48789079
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401138.15846210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79284339
PAW double counting = 61531.23662956 -59909.90218980
entropy T*S EENTRO = 0.00183070
eigenvalues EBANDS = -2431.96416480
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.70973266 eV
energy without entropy = -416.71156336 energy(sigma->0) = -416.71034289
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11257
total energy-change (2. order) :-0.5237289E-01 (-0.3735381E-03)
number of electron 674.0000008 magnetization 0.9750603
augmentation part 200.1535914 magnetization 0.8292865
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.238272 electrons x Angstroem
Tr[quadrupol] -14414.715645
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001661 eV
added-field ion interaction -10.625967 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47038E-01 rms(broyden)= 0.47036E-01
rms(prec ) = 0.50168E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4104
23.3694 4.4934 2.5491 2.5491 1.5014 1.5014 1.6091 1.4937 1.4937 0.9391
0.9391 0.7112 0.7112 0.7917 0.7917 0.6516 0.6279 0.5129 0.5129 0.3500
0.3500 0.3654 0.1273 0.3367 0.3211 0.3095 0.2568 0.2305 0.2404 0.2404
0.2409 0.1911 0.1656 0.1682 0.1682 0.1878 0.1865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.02459750
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401116.84019539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68609001
PAW double counting = 61534.62276429 -59913.31513310
entropy T*S EENTRO = 0.00152431
eigenvalues EBANDS = -2458.73764278
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76210555 eV
energy without entropy = -416.76362986 energy(sigma->0) = -416.76261366
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11483
total energy-change (2. order) :-0.4909660E-01 (-0.4179511E-03)
number of electron 674.0000008 magnetization 0.6991902
augmentation part 200.1713372 magnetization 0.5650061
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.191108 electrons x Angstroem
Tr[quadrupol] -14413.172711
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001068 eV
added-field ion interaction -15.935159 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43492E-01 rms(broyden)= 0.43490E-01
rms(prec ) = 0.48137E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4310
23.4527 5.6789 2.5972 2.5972 1.8046 1.4875 1.4875 1.4966 1.4966 0.8876
0.8876 0.8952 0.8952 0.7113 0.7113 0.7776 0.6992 0.4855 0.4855 0.4740
0.3500 0.3500 0.3535 0.1273 0.3185 0.3185 0.3002 0.2532 0.2306 0.2404
0.2404 0.2384 0.1911 0.1878 0.1656 0.1682 0.1682 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.71599819
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401092.25057214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57437981
PAW double counting = 61536.75543485 -59915.49416781
entropy T*S EENTRO = 0.00151000
eigenvalues EBANDS = -2477.90967465
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81120215 eV
energy without entropy = -416.81271215 energy(sigma->0) = -416.81170548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12088
total energy-change (2. order) :-0.5871058E-01 (-0.6250233E-03)
number of electron 674.0000008 magnetization 0.5348802
augmentation part 200.1946807 magnetization 0.4281435
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.115136 electrons x Angstroem
Tr[quadrupol] -14411.605786
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000388 eV
added-field ion interaction -11.317984 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55013E-01 rms(broyden)= 0.55011E-01
rms(prec ) = 0.68093E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4588
23.4886 7.0880 2.5458 2.5458 2.1398 1.5532 1.5532 1.4613 1.4613 0.9704
0.9704 0.9337 0.9337 0.7111 0.7111 0.7608 0.7608 0.5976 0.4930 0.4930
0.3500 0.3500 0.3770 0.1273 0.3313 0.3313 0.3110 0.2917 0.2513 0.2305
0.2403 0.2403 0.2388 0.1911 0.1878 0.1682 0.1682 0.1656 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.33385399
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401059.02654003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44507933
PAW double counting = 61541.44197493 -59920.26443095
entropy T*S EENTRO = 0.00122674
eigenvalues EBANDS = -2515.59696632
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.86991272 eV
energy without entropy = -416.87113947 energy(sigma->0) = -416.87032164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11599
total energy-change (2. order) :-0.9649242E-01 (-0.4126539E-03)
number of electron 674.0000008 magnetization 0.3316772
augmentation part 200.1990893 magnetization 0.2417521
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.053246 electrons x Angstroem
Tr[quadrupol] -14410.612193
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000083 eV
added-field ion interaction -5.393008 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50044E-01 rms(broyden)= 0.50043E-01
rms(prec ) = 0.59301E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4823
23.6954 8.2401 2.6275 2.6275 2.2239 1.6243 1.6243 1.4476 1.4476 1.0225
1.0225 0.9578 0.9578 0.7111 0.7111 0.7880 0.7880 0.6056 0.4978 0.4978
0.4863 0.3500 0.3500 0.1273 0.3541 0.3375 0.3252 0.3106 0.2828 0.2510
0.2305 0.2402 0.2402 0.2385 0.1911 0.1878 0.1682 0.1682 0.1656 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.25913400
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401037.80452221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32575160
PAW double counting = 61550.03689846 -59928.93075551
entropy T*S EENTRO = 0.00096303
eigenvalues EBANDS = -2542.64976411
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96640514 eV
energy without entropy = -416.96736817 energy(sigma->0) = -416.96672615
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11067
total energy-change (2. order) :-0.6738266E-01 (-0.2042545E-03)
number of electron 674.0000008 magnetization 0.0256244
augmentation part 200.1971458 magnetization -0.0265787
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.036180 electrons x Angstroem
Tr[quadrupol] -14410.312674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction -3.664472 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35868E-01 rms(broyden)= 0.35867E-01
rms(prec ) = 0.39856E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5084
24.0701 9.1854 2.8154 2.8154 2.1312 1.6925 1.6925 1.4528 1.4528 1.1157
1.1157 0.9831 0.9831 0.8372 0.8372 0.7112 0.7112 0.6170 0.6170 0.4940
0.4940 0.3500 0.3500 0.3827 0.1273 0.3487 0.3167 0.3167 0.3099 0.2696
0.2505 0.2305 0.2401 0.2401 0.2384 0.1911 0.1878 0.1682 0.1682 0.1656
0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.98771542
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401032.35187223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26181645
PAW double counting = 61553.48170849 -59932.39718504
entropy T*S EENTRO = 0.00079433
eigenvalues EBANDS = -2549.81265482
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03378780 eV
energy without entropy = -417.03458213 energy(sigma->0) = -417.03405258
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11467
total energy-change (2. order) :-0.4609180E-01 (-0.2543367E-03)
number of electron 674.0000008 magnetization -0.0964745
augmentation part 200.1929782 magnetization -0.0836562
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.048190 electrons x Angstroem
Tr[quadrupol] -14410.315313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000068 eV
added-field ion interaction -4.880914 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23846E-01 rms(broyden)= 0.23845E-01
rms(prec ) = 0.26435E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5095
24.2333 9.4028 2.9124 2.9124 2.0428 1.7729 1.7729 1.4535 1.4535 1.2349
1.2349 1.0533 1.0533 0.8433 0.8433 0.7112 0.7112 0.6447 0.6447 0.4923
0.4923 0.4999 0.3500 0.3500 0.3714 0.1273 0.3401 0.3198 0.3198 0.2977
0.2614 0.2502 0.2305 0.2400 0.2400 0.2385 0.1911 0.1878 0.1682 0.1682
0.1656 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.77124326
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401034.58202516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.23181586
PAW double counting = 61552.64183731 -59931.54546362
entropy T*S EENTRO = 0.00086159
eigenvalues EBANDS = -2546.39403843
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07987960 eV
energy without entropy = -417.08074119 energy(sigma->0) = -417.08016680
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11156
total energy-change (2. order) :-0.2107422E-01 (-0.1425054E-03)
number of electron 674.0000008 magnetization -0.0658317
augmentation part 200.1873822 magnetization -0.0264473
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.066668 electrons x Angstroem
Tr[quadrupol] -14410.381617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000130 eV
added-field ion interaction -6.752435 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19629E-01 rms(broyden)= 0.19628E-01
rms(prec ) = 0.21611E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5045
24.2258 9.7235 2.9125 2.9125 1.9503 1.9503 1.8742 1.4515 1.4515 1.3541
1.3541 1.0882 1.0882 0.8555 0.8555 0.7112 0.7112 0.6831 0.6831 0.5330
0.4936 0.4936 0.3500 0.3500 0.3996 0.1273 0.3511 0.3284 0.3284 0.3072
0.2934 0.2563 0.2501 0.2305 0.2401 0.2401 0.2381 0.1911 0.1878 0.1682
0.1682 0.1656 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.89966055
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401038.84207515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.23035322
PAW double counting = 61551.09857571 -59929.97882293
entropy T*S EENTRO = 0.00091500
eigenvalues EBANDS = -2540.30544982
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10095382 eV
energy without entropy = -417.10186882 energy(sigma->0) = -417.10125882
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10761
total energy-change (2. order) :-0.1844374E-01 (-0.6335707E-04)
number of electron 674.0000008 magnetization -0.0475840
augmentation part 200.1817498 magnetization -0.0159150
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.075696 electrons x Angstroem
Tr[quadrupol] -14410.398240
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000168 eV
added-field ion interaction -7.440976 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16268E-01 rms(broyden)= 0.16267E-01
rms(prec ) = 0.18577E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5083
24.2417 10.3287 2.9132 2.9132 2.1259 2.1259 1.7353 1.4535 1.4535 1.4053
1.4053 1.0852 1.0852 0.8667 0.8667 0.7112 0.7112 0.7565 0.7565 0.5768
0.5768 0.4988 0.4988 0.3500 0.3500 0.3779 0.1273 0.3447 0.3196 0.3196
0.3077 0.2802 0.2523 0.2305 0.2472 0.2400 0.2400 0.2384 0.1911 0.1878
0.1682 0.1682 0.1656 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.21108175
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401041.47028286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22807324
PAW double counting = 61550.55453212 -59929.41563344
entropy T*S EENTRO = 0.00096837
eigenvalues EBANDS = -2537.02402635
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11939756 eV
energy without entropy = -417.12036594 energy(sigma->0) = -417.11972035
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10559
total energy-change (2. order) :-0.1919188E-01 (-0.3158616E-04)
number of electron 674.0000008 magnetization -0.0504871
augmentation part 200.1783703 magnetization -0.0254687
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.080256 electrons x Angstroem
Tr[quadrupol] -14410.400627
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000188 eV
added-field ion interaction -7.649759 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12997E-01 rms(broyden)= 0.12997E-01
rms(prec ) = 0.14906E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5129
24.2392 9.6063 2.8196 2.0397 1.6710 1.6710 1.6505 1.6505 1.3526 1.3526
1.2307 1.0261 0.9141 0.9141 0.6280 0.6280 0.5366 0.5366 0.5441 0.4844
0.3886 0.3695 0.1540 0.1683 0.1683 0.1687 0.1667 0.1912 0.1880 0.3331
0.3122 0.3122 0.2998 0.2998 0.2756 0.2560 0.2396 0.2396 0.2416 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.00227750
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401042.88953209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21861117
PAW double counting = 61549.27132670 -59928.11818309
entropy T*S EENTRO = 0.00102891
eigenvalues EBANDS = -2535.42000815
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13858944 eV
energy without entropy = -417.13961835 energy(sigma->0) = -417.13893241
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11858
total energy-change (2. order) :-0.4712475E-02 (-0.6676869E-04)
number of electron 674.0000008 magnetization -0.0074736
augmentation part 200.1715194 magnetization 0.0159820
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.108471 electrons x Angstroem
Tr[quadrupol] -14410.644915
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000344 eV
added-field ion interaction -10.339169 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76863E-02 rms(broyden)= 0.76841E-02
rms(prec ) = 0.85384E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5143
24.1217 10.2713 2.8602 2.0369 2.0369 1.6590 1.6590 1.4380 1.4380 1.4541
1.4541 0.9105 0.9105 0.9438 0.5826 0.5826 0.6513 0.6212 0.5414 0.5414
0.4010 0.3809 0.1531 0.1682 0.1682 0.1687 0.1667 0.1912 0.1880 0.3460
0.3251 0.3123 0.3123 0.2988 0.2988 0.2715 0.2559 0.2395 0.2395 0.2414
0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.31271216
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401051.13918574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.23643377
PAW double counting = 61543.66186763 -59922.46933531
entropy T*S EENTRO = 0.00124563
eigenvalues EBANDS = -2524.54292966
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14330192 eV
energy without entropy = -417.14454754 energy(sigma->0) = -417.14371713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10579
total energy-change (2. order) :-0.2098706E-01 (-0.2196473E-04)
number of electron 674.0000008 magnetization 0.0125691
augmentation part 200.1689063 magnetization 0.0238360
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.116827 electrons x Angstroem
Tr[quadrupol] -14410.675153
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000399 eV
added-field ion interaction -10.787088 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57973E-02 rms(broyden)= 0.57965E-02
rms(prec ) = 0.69646E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5154
24.0567 10.6868 2.8891 2.1564 2.1564 1.6171 1.6171 1.5565 1.5565 1.4799
1.4799 0.8763 0.8763 0.8529 0.7775 0.7775 0.6493 0.6231 0.5316 0.5316
0.5348 0.4042 0.3804 0.1510 0.1680 0.1680 0.1687 0.1667 0.1912 0.1880
0.3381 0.3251 0.3123 0.3123 0.2978 0.2978 0.2710 0.2559 0.2394 0.2394
0.2414 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.86473771
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401052.75925703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22122149
PAW double counting = 61542.85792384 -59921.65488757
entropy T*S EENTRO = 0.00126372
eigenvalues EBANDS = -2522.49118073
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.16428898 eV
energy without entropy = -417.16555270 energy(sigma->0) = -417.16471022
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10425
total energy-change (2. order) :-0.1182720E-01 (-0.1957623E-04)
number of electron 674.0000008 magnetization 0.0246470
augmentation part 200.1668444 magnetization 0.0292160
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.130268 electrons x Angstroem
Tr[quadrupol] -14410.775304
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000496 eV
added-field ion interaction -11.639497 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63142E-02 rms(broyden)= 0.63135E-02
rms(prec ) = 0.85055E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5216
23.9801 11.2004 2.9285 2.2453 2.2453 2.1361 1.6480 1.6480 1.4160 1.4160
1.2062 1.2062 0.9760 0.8962 0.8962 0.7414 0.6234 0.6115 0.6115 0.5391
0.5391 0.4060 0.3894 0.3644 0.1510 0.1680 0.1680 0.1667 0.1687 0.1912
0.1880 0.3272 0.3107 0.3107 0.3186 0.2980 0.2980 0.2711 0.2560 0.2395
0.2395 0.2452 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.01223204
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401055.66401195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21373623
PAW double counting = 61541.59478750 -59920.38308032
entropy T*S EENTRO = 0.00125561
eigenvalues EBANDS = -2518.74692489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17611617 eV
energy without entropy = -417.17737178 energy(sigma->0) = -417.17653471
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10574
total energy-change (2. order) :-0.8041869E-02 (-0.1966477E-04)
number of electron 674.0000008 magnetization 0.0227218
augmentation part 200.1653598 magnetization 0.0218626
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.145821 electrons x Angstroem
Tr[quadrupol] -14410.928498
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000622 eV
added-field ion interaction -12.159019 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50771E-02 rms(broyden)= 0.50761E-02
rms(prec ) = 0.70330E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5257
23.9216 11.5341 3.2683 2.7520 2.1651 2.1651 1.6584 1.6584 1.3964 1.3964
1.2870 1.2870 0.9038 0.9038 0.8504 0.8504 0.6322 0.5952 0.5952 0.5861
0.5256 0.5256 0.4113 0.3801 0.1500 0.1681 0.1681 0.1686 0.1667 0.1912
0.1880 0.3493 0.3280 0.3119 0.3119 0.3023 0.3023 0.2827 0.2557 0.2396
0.2396 0.2452 0.2410 0.2692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.49258455
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401059.10138077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20898312
PAW double counting = 61540.51642060 -59919.30079165
entropy T*S EENTRO = 0.00124897
eigenvalues EBANDS = -2514.79711248
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18415804 eV
energy without entropy = -417.18540702 energy(sigma->0) = -417.18457437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8728
total energy-change (2. order) :-0.1864495E-02 (-0.5035780E-05)
number of electron 674.0000008 magnetization -0.0169729
augmentation part 200.1651166 magnetization -0.0183130
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.152076 electrons x Angstroem
Tr[quadrupol] -14411.053521
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000677 eV
added-field ion interaction -11.319367 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33331E-02 rms(broyden)= 0.33326E-02
rms(prec ) = 0.43935E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3689
17.9997 9.5502 2.9320 2.6199 1.9973 1.9973 1.7274 1.7274 1.1403 1.1403
0.8874 0.8874 0.8291 0.8291 0.6359 0.6359 0.6097 0.5602 0.5602 0.1158
0.3920 0.3920 0.3889 0.3680 0.1657 0.1680 0.1680 0.1686 0.1878 0.3242
0.3160 0.3047 0.3047 0.2149 0.2715 0.2588 0.2536 0.2394 0.2412 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.33218174
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401060.55935344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20868685
PAW double counting = 61540.24438319 -59919.02879311
entropy T*S EENTRO = 0.00125043
eigenvalues EBANDS = -2514.18026780
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18602254 eV
energy without entropy = -417.18727296 energy(sigma->0) = -417.18643935
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7926
total energy-change (2. order) :-0.3225421E-03 (-0.3949425E-05)
number of electron 674.0000008 magnetization -0.0063384
augmentation part 200.1661145 magnetization 0.0009293
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.153935 electrons x Angstroem
Tr[quadrupol] -14411.080469
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000693 eV
added-field ion interaction -11.917019 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35333E-02 rms(broyden)= 0.35330E-02
rms(prec ) = 0.41683E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3899
18.5171 10.3628 2.9622 2.6200 1.9962 1.9962 1.7281 1.7281 1.1748 1.1748
1.0703 0.8753 0.8753 0.7763 0.7763 0.6057 0.6057 0.6064 0.5534 0.5534
0.0782 0.4131 0.3893 0.3678 0.3678 0.1656 0.1681 0.1681 0.1677 0.1878
0.2134 0.3211 0.3095 0.3095 0.2981 0.2716 0.2565 0.2404 0.2404 0.2478
0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.73451321
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401061.28299133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20861507
PAW double counting = 61540.29112302 -59919.08036869
entropy T*S EENTRO = 0.00125403
eigenvalues EBANDS = -2512.85437998
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18634508 eV
energy without entropy = -417.18759911 energy(sigma->0) = -417.18676309
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7180
total energy-change (2. order) :-0.4926148E-03 (-0.2048164E-05)
number of electron 674.0000008 magnetization 0.0057141
augmentation part 200.1660041 magnetization 0.0103010
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.156492 electrons x Angstroem
Tr[quadrupol] -14411.099425
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000716 eV
added-field ion interaction -12.114930 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16883E-02 rms(broyden)= 0.16880E-02
rms(prec ) = 0.18481E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3936
18.5952 10.7764 3.0560 2.6113 2.0821 2.0821 1.6472 1.6472 1.5343 1.1221
1.0172 1.0172 0.9429 0.7801 0.7801 0.6114 0.6114 0.6098 0.5746 0.5746
0.0942 0.4320 0.4064 0.3915 0.3764 0.3545 0.1658 0.1681 0.1681 0.1681
0.1878 0.2134 0.3196 0.3086 0.3086 0.2968 0.2717 0.2579 0.2394 0.2394
0.2478 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.53657869
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401061.82289978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20936849
PAW double counting = 61540.08977274 -59918.87720041
entropy T*S EENTRO = 0.00125151
eigenvalues EBANDS = -2512.11959853
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18683770 eV
energy without entropy = -417.18808920 energy(sigma->0) = -417.18725486
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7108
total energy-change (2. order) :-0.4708176E-03 (-0.1842567E-05)
number of electron 674.0000008 magnetization 0.0096912
augmentation part 200.1657858 magnetization 0.0111312
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.159412 electrons x Angstroem
Tr[quadrupol] -14411.126124
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000743 eV
added-field ion interaction -12.341026 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10578E-02 rms(broyden)= 0.10573E-02
rms(prec ) = 0.13687E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4000
18.5848 10.9604 3.2953 2.5208 2.3379 1.6796 1.6796 1.8675 1.8675 1.3182
1.1049 1.1049 0.8005 0.8005 0.7691 0.7691 0.6185 0.6185 0.6096 0.5496
0.5496 0.1092 0.4094 0.3905 0.3739 0.3739 0.1660 0.1679 0.1679 0.1688
0.1878 0.2135 0.3385 0.3145 0.3088 0.3088 0.2960 0.2716 0.2584 0.2394
0.2394 0.2473 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.31045642
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401062.52827100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21074582
PAW double counting = 61539.91605641 -59918.70122564
entropy T*S EENTRO = 0.00125334
eigenvalues EBANDS = -2511.19221347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18730851 eV
energy without entropy = -417.18856186 energy(sigma->0) = -417.18772629
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6715
total energy-change (2. order) :-0.6197740E-03 (-0.1101240E-05)
number of electron 674.0000008 magnetization 0.0067377
augmentation part 200.1656058 magnetization 0.0067121
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.161421 electrons x Angstroem
Tr[quadrupol] -14411.143902
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000762 eV
added-field ion interaction -12.496505 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10133E-02 rms(broyden)= 0.10128E-02
rms(prec ) = 0.13348E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3973
18.7449 11.0367 3.4823 2.4842 2.4842 1.6919 1.6919 1.9181 1.9181 1.3237
1.1563 1.1563 0.8236 0.8236 0.7747 0.7747 0.6212 0.6212 0.6105 0.5656
0.5656 0.4514 0.1085 0.4083 0.3873 0.3736 0.3654 0.1660 0.1680 0.1680
0.1687 0.1878 0.2135 0.3247 0.3161 0.3055 0.3055 0.2945 0.2712 0.2583
0.2394 0.2394 0.2469 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.15495859
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401062.99454051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21142235
PAW double counting = 61539.78752544 -59918.57103430
entropy T*S EENTRO = 0.00125729
eigenvalues EBANDS = -2510.57340674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18792829 eV
energy without entropy = -417.18918557 energy(sigma->0) = -417.18834738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5494
total energy-change (2. order) :-0.4228866E-03 (-0.5676095E-06)
number of electron 674.0000008 magnetization 0.0012280
augmentation part 200.1656375 magnetization 0.0013868
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.162577 electrons x Angstroem
Tr[quadrupol] -14411.180292
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000773 eV
added-field ion interaction -12.100924 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70817E-03 rms(broyden)= 0.70754E-03
rms(prec ) = 0.94506E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2689
12.6255 9.9411 2.9552 2.4366 2.4366 1.9333 1.9333 1.4603 1.4603 1.0865
1.0865 1.0624 0.8033 0.7002 0.7002 0.6781 0.6781 0.5919 0.5919 0.4624
0.0924 0.3974 0.3783 0.1882 0.1662 0.1679 0.1679 0.1682 0.3557 0.3454
0.3143 0.3143 0.2981 0.2808 0.2711 0.2574 0.2388 0.2388 0.2468 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.55052852
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401063.26061088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21150334
PAW double counting = 61539.74229332 -59918.52548551
entropy T*S EENTRO = 0.00126414
eigenvalues EBANDS = -2510.70373370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18835117 eV
energy without entropy = -417.18961531 energy(sigma->0) = -417.18877255
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4672
total energy-change (2. order) :-0.2788865E-03 (-0.2971442E-06)
number of electron 674.0000008 magnetization -0.0021634
augmentation part 200.1657371 magnetization -0.0011520
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.163567 electrons x Angstroem
Tr[quadrupol] -14411.192299
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000783 eV
added-field ion interaction -12.174672 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61451E-03 rms(broyden)= 0.61380E-03
rms(prec ) = 0.84478E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2746
12.9937 9.8867 2.8631 2.6716 2.6716 1.9710 1.9710 1.4758 1.4758 1.1355
1.1355 0.9836 0.9836 0.7031 0.7031 0.6676 0.6676 0.6105 0.6105 0.4940
0.0933 0.4604 0.3953 0.1882 0.1662 0.1678 0.1678 0.1682 0.3767 0.3495
0.3442 0.3151 0.3151 0.2982 0.2827 0.2711 0.2559 0.2388 0.2388 0.2468
0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.47677091
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401063.48237773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21135543
PAW double counting = 61539.76915501 -59918.55286863
entropy T*S EENTRO = 0.00126346
eigenvalues EBANDS = -2510.40781812
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18863006 eV
energy without entropy = -417.18989352 energy(sigma->0) = -417.18905121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4289
total energy-change (2. order) :-0.1585031E-03 (-0.1661144E-06)
number of electron 674.0000008 magnetization -0.0007454
augmentation part 200.1658242 magnetization 0.0007406
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.164339 electrons x Angstroem
Tr[quadrupol] -14411.201887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000790 eV
added-field ion interaction -12.232124 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61930E-03 rms(broyden)= 0.61859E-03
rms(prec ) = 0.83467E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2745
12.9745 9.9000 3.1477 2.7676 2.7676 2.0087 2.0087 1.4628 1.4628 1.1895
1.1895 1.0439 1.0439 0.6987 0.6987 0.7083 0.7083 0.6434 0.5935 0.5575
0.4624 0.0918 0.4084 0.3892 0.3670 0.1882 0.1662 0.1679 0.1679 0.1680
0.3480 0.3357 0.3130 0.3130 0.2953 0.2769 0.2704 0.2548 0.2388 0.2388
0.2467 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.41931090
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401063.66588423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21130316
PAW double counting = 61539.76795243 -59918.55205237
entropy T*S EENTRO = 0.00126385
eigenvalues EBANDS = -2510.16657191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18878856 eV
energy without entropy = -417.19005242 energy(sigma->0) = -417.18920985
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3850
total energy-change (2. order) :-0.1339224E-03 (-0.1267148E-06)
number of electron 674.0000008 magnetization -0.0008159
augmentation part 200.1658060 magnetization 0.0001191
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.165538 electrons x Angstroem
Tr[quadrupol] -14411.165449
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000802 eV
added-field ion interaction -13.309170 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61755E-03 rms(broyden)= 0.61684E-03
rms(prec ) = 0.86990E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2796
13.1147 9.9114 3.3226 3.3226 2.6282 1.9652 1.9652 1.4557 1.4557 1.4042
1.1590 1.0677 1.0677 0.8477 0.7000 0.7000 0.6752 0.6752 0.6338 0.5899
0.4816 0.0948 0.4320 0.4000 0.1883 0.1661 0.1679 0.1679 0.1680 0.3756
0.3584 0.3472 0.3248 0.3118 0.3118 0.2950 0.2764 0.2702 0.2555 0.2381
0.2381 0.2468 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.34225362
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401063.96072020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21165810
PAW double counting = 61539.83007724 -59918.61461839
entropy T*S EENTRO = 0.00126256
eigenvalues EBANDS = -2508.79472501
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18892249 eV
energy without entropy = -417.19018505 energy(sigma->0) = -417.18934334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3496
total energy-change (2. order) :-0.9281879E-04 (-0.7133829E-07)
number of electron 674.0000008 magnetization -0.0006397
augmentation part 200.1658481 magnetization 0.0001389
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.166129 electrons x Angstroem
Tr[quadrupol] -14411.148101
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000807 eV
added-field ion interaction -13.852358 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48667E-03 rms(broyden)= 0.48578E-03
rms(prec ) = 0.66705E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2929
13.1192 10.0644 3.6693 3.6693 2.6295 2.2664 1.7451 1.7451 1.4605 1.4605
1.1143 1.0903 1.0903 0.8920 0.7001 0.7001 0.7429 0.6629 0.6629 0.6289
0.5821 0.4564 0.1000 0.4056 0.3839 0.3697 0.1882 0.1662 0.1681 0.1680
0.1680 0.3445 0.3330 0.3138 0.3138 0.2959 0.2291 0.2765 0.2380 0.2406
0.2716 0.2555 0.2589 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.79905972
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401064.11416966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21180094
PAW double counting = 61539.85072550 -59918.63551637
entropy T*S EENTRO = 0.00126446
eigenvalues EBANDS = -2508.09806950
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18901531 eV
energy without entropy = -417.19027977 energy(sigma->0) = -417.18943679
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4342
total energy-change (2. order) :-0.9833032E-04 (-0.1136930E-06)
number of electron 674.0000008 magnetization 0.0003588
augmentation part 200.1658535 magnetization 0.0009745
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.165978 electrons x Angstroem
Tr[quadrupol] -14411.484802
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000806 eV
added-field ion interaction -7.401946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65199E-03 rms(broyden)= 0.65125E-03
rms(prec ) = 0.92525E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2053
11.7174 6.3933 4.1614 3.1450 2.4750 1.8318 1.8318 1.4649 1.2223 1.2223
1.1575 0.9748 0.7430 0.7430 0.7680 0.7160 0.6435 0.5815 0.5360 0.5360
0.0674 0.4441 0.4070 0.1744 0.1669 0.1669 0.1665 0.3826 0.3635 0.3461
0.3163 0.3130 0.2177 0.2891 0.2737 0.2737 0.2395 0.2447 0.2447 0.2503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.24947339
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401064.31316939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21201296
PAW double counting = 61539.87264217 -59918.65761850
entropy T*S EENTRO = 0.00126933
eigenvalues EBANDS = -2514.34961319
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18911364 eV
energy without entropy = -417.19038296 energy(sigma->0) = -417.18953674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2487
total energy-change (2. order) :-0.1045844E-04 (-0.9816323E-08)
number of electron 674.0000008 magnetization -0.0000911
augmentation part 200.1658375 magnetization 0.0002779
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.166009 electrons x Angstroem
Tr[quadrupol] -14411.637406
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000806 eV
added-field ion interaction -4.431472 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30764E-03 rms(broyden)= 0.30622E-03
rms(prec ) = 0.43891E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2123
11.7999 6.4152 4.2827 3.5931 2.4062 1.8860 1.8860 1.4755 1.2243 1.2243
1.2039 1.0098 0.8705 0.7348 0.7348 0.6725 0.6597 0.6597 0.5822 0.5159
0.5159 0.0646 0.4593 0.4004 0.1743 0.1662 0.1669 0.1669 0.3825 0.3652
0.3465 0.3163 0.3124 0.2163 0.2888 0.2395 0.2446 0.2446 0.2502 0.2734
0.2734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.21994690
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401064.33812946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21207496
PAW double counting = 61539.88310366 -59918.66804719
entropy T*S EENTRO = 0.00126727
eigenvalues EBANDS = -2517.29522983
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18912409 eV
energy without entropy = -417.19039137 energy(sigma->0) = -417.18954652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2445
total energy-change (2. order) :-0.4251576E-04 (-0.1049345E-07)
number of electron 674.0000008 magnetization -0.0001934
augmentation part 200.1658351 magnetization 0.0001945
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.166438 electrons x Angstroem
Tr[quadrupol] -14411.715590
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000810 eV
added-field ion interaction -2.953160 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19942E-03 rms(broyden)= 0.19719E-03
rms(prec ) = 0.27222E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2249
11.8177 6.5764 4.8347 3.5738 2.3609 2.0511 2.0511 1.4839 1.2792 1.2792
1.3068 0.9974 0.8862 0.8320 0.7075 0.7075 0.0399 0.7018 0.6492 0.5396
0.5396 0.5815 0.4484 0.4484 0.1745 0.1662 0.1668 0.1671 0.2012 0.3836
0.3752 0.3517 0.3279 0.3162 0.3124 0.2889 0.2382 0.2441 0.2441 0.2482
0.2736 0.2736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.69825540
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401064.36504919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21204512
PAW double counting = 61539.87728143 -59918.66224339
entropy T*S EENTRO = 0.00126413
eigenvalues EBANDS = -2518.74660972
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18916661 eV
energy without entropy = -417.19043074 energy(sigma->0) = -417.18958799
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2737
total energy-change (2. order) :-0.4525138E-04 (-0.2269685E-07)
number of electron 674.0000008 magnetization -0.0005703
augmentation part 200.1658166 magnetization -0.0002508
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.167142 electrons x Angstroem
Tr[quadrupol] -14411.720662
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000817 eV
added-field ion interaction -2.965643 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51181E-03 rms(broyden)= 0.51094E-03
rms(prec ) = 0.75973E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2308
11.8018 6.5674 5.4924 3.5457 2.4678 2.0747 2.0747 1.5162 1.3316 1.3316
1.3548 0.9631 0.9631 0.8913 0.6130 0.6130 0.7007 0.7007 0.0271 0.6391
0.5991 0.5728 0.5361 0.4329 0.1742 0.1667 0.1668 0.1668 0.3891 0.3798
0.2023 0.3607 0.3445 0.3302 0.3162 0.3109 0.2384 0.2441 0.2441 0.2482
0.2782 0.2782 0.2729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.68576484
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401064.43862716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21211219
PAW double counting = 61539.85248156 -59918.63738137
entropy T*S EENTRO = 0.00126268
eigenvalues EBANDS = -2518.66071420
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18921186 eV
energy without entropy = -417.19047454 energy(sigma->0) = -417.18963275
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2367
total energy-change (2. order) :-0.1413229E-04 (-0.8874714E-08)
number of electron 674.0000008 magnetization -0.0002717
augmentation part 200.1658227 magnetization 0.0001018
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.167323 electrons x Angstroem
Tr[quadrupol] -14411.722866
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000819 eV
added-field ion interaction -2.968850 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38186E-03 rms(broyden)= 0.38072E-03
rms(prec ) = 0.56721E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2354
11.8114 6.9276 5.5673 3.4450 2.6658 2.1384 2.1384 1.6565 1.4349 1.2852
1.2852 1.0127 1.0127 0.8876 0.6325 0.6325 0.0318 0.7040 0.7040 0.6511
0.6511 0.5841 0.5044 0.4626 0.4626 0.1742 0.1658 0.1670 0.1670 0.3906
0.3827 0.3604 0.2056 0.3360 0.3153 0.3116 0.2968 0.2825 0.2712 0.2662
0.2376 0.2443 0.2443 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.68255641
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401064.46907281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21213511
PAW double counting = 61539.84031584 -59918.62522314
entropy T*S EENTRO = 0.00126387
eigenvalues EBANDS = -2518.62709088
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18922599 eV
energy without entropy = -417.19048987 energy(sigma->0) = -417.18964728
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2225
total energy-change (2. order) :-0.6956012E-05 (-0.6322532E-08)
number of electron 674.0000008 magnetization -0.0002717
augmentation part 200.1658227 magnetization 0.0001018
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.167483 electrons x Angstroem
Tr[quadrupol] -14411.724800
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000821 eV
added-field ion interaction -2.971699 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.67970625
Ewald energy TEWEN = 351137.84525629
-Hartree energ DENC = -401064.49701248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21218497
PAW double counting = 61539.83582458 -59918.62072185
entropy T*S EENTRO = 0.00126418
eigenvalues EBANDS = -2518.59636821
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18923295 eV
energy without entropy = -417.19049713 energy(sigma->0) = -417.18965434
--------------------------------------------------------------------------------------------------------
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 -73.8176 2 -73.8158 3 -73.8214 4 -73.8096 5 -73.8153
6 -73.7948 7 -73.8137 8 -73.8114 9 -73.8038 10 -73.8109
11 -73.8143 12 -73.8155 13 -73.8010 14 -73.8111 15 -73.8115
16 -73.7959 17 -74.3390 18 -74.3303 19 -74.3413 20 -74.3298
21 -74.3341 22 -74.3325 23 -74.3283 24 -74.3142 25 -74.3362
26 -74.3411 27 -74.3290 28 -74.3211 29 -74.3474 30 -74.3429
31 -74.3115 32 -74.3449 33 -74.3451 34 -74.3202 35 -74.3650
36 -74.3382 37 -74.3278 38 -74.3368 39 -74.3335 40 -74.3353
41 -74.3325 42 -74.3471 43 -74.3399 44 -74.3304 45 -74.3257
46 -74.3370 47 -74.3389 48 -74.3268 49 -73.9324 50 -73.7962
51 -74.0290 52 -73.8086 53 -73.8148 54 -73.8343 55 -73.8181
56 -73.8452 57 -73.8046 58 -73.8152 59 -73.8300 60 -73.8336
61 -73.8477 62 -73.8112 63 -73.8534 64 -73.8445 65 -40.9526
66 -40.5250 67 -39.6881 68 -40.2930 69 -77.7151 70 -76.7758
71 -75.8938 72 -76.9648 73 -94.9313
E-fermi : -0.1639 XC(G=0): -5.1537 alpha+bet : -5.3882
Fermi energy: -0.1638793457
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6400 1.00000
2 -22.0713 1.00000
3 -21.1025 1.00000
4 -19.9579 1.00000
5 -10.7730 1.00000
6 -9.7722 1.00000
7 -9.6053 1.00000
8 -9.2507 1.00000
9 -8.4088 1.00000
10 -7.9437 1.00000
11 -7.9344 1.00000
12 -7.9325 1.00000
13 -7.9296 1.00000
14 -7.9282 1.00000
15 -7.9235 1.00000
16 -7.4975 1.00000
17 -7.2897 1.00000
18 -7.2423 1.00000
19 -7.0105 1.00000
20 -7.0028 1.00000
21 -6.9980 1.00000
22 -6.8852 1.00000
23 -6.8619 1.00000
24 -6.8572 1.00000
25 -6.8556 1.00000
26 -6.8463 1.00000
27 -6.8418 1.00000
28 -6.8361 1.00000
29 -6.8337 1.00000
30 -6.8308 1.00000
31 -6.7681 1.00000
32 -6.6351 1.00000
33 -6.5311 1.00000
34 -6.3995 1.00000
35 -6.3950 1.00000
36 -6.3918 1.00000
37 -6.1102 1.00000
38 -6.0977 1.00000
39 -6.0947 1.00000
40 -6.0916 1.00000
41 -6.0900 1.00000
42 -6.0884 1.00000
43 -6.0877 1.00000
44 -6.0865 1.00000
45 -6.0858 1.00000
46 -6.0844 1.00000
47 -6.0833 1.00000
48 -6.0812 1.00000
49 -6.0788 1.00000
50 -6.0774 1.00000
51 -6.0745 1.00000
52 -5.9907 1.00000
53 -5.9852 1.00000
54 -5.9840 1.00000
55 -5.9419 1.00000
56 -5.9366 1.00000
57 -5.9287 1.00000
58 -5.9220 1.00000
59 -5.9213 1.00000
60 -5.9189 1.00000
61 -5.7778 1.00000
62 -5.7413 1.00000
63 -5.7318 1.00000
64 -5.7291 1.00000
65 -5.7259 1.00000
66 -5.7227 1.00000
67 -5.6240 1.00000
68 -5.6077 1.00000
69 -5.6049 1.00000
70 -5.6036 1.00000
71 -5.6009 1.00000
72 -5.5999 1.00000
73 -5.5031 1.00000
74 -5.2591 1.00000
75 -5.2557 1.00000
76 -5.2545 1.00000
77 -5.2514 1.00000
78 -5.2494 1.00000
79 -5.2475 1.00000
80 -5.1662 1.00000
81 -5.1570 1.00000
82 -5.1538 1.00000
83 -5.1206 1.00000
84 -5.0938 1.00000
85 -5.0925 1.00000
86 -5.0900 1.00000
87 -5.0879 1.00000
88 -5.0570 1.00000
89 -5.0565 1.00000
90 -5.0517 1.00000
91 -5.0501 1.00000
92 -5.0458 1.00000
93 -5.0438 1.00000
94 -5.0394 1.00000
95 -4.7723 1.00000
96 -4.6602 1.00000
97 -4.6437 1.00000
98 -4.6400 1.00000
99 -4.6339 1.00000
100 -4.6306 1.00000
101 -4.6158 1.00000
102 -4.5955 1.00000
103 -4.5938 1.00000
104 -4.5913 1.00000
105 -4.5859 1.00000
106 -4.5825 1.00000
107 -4.5792 1.00000
108 -4.5775 1.00000
109 -4.5767 1.00000
110 -4.5723 1.00000
111 -4.5691 1.00000
112 -4.5625 1.00000
113 -4.5146 1.00000
114 -4.4505 1.00000
115 -4.4490 1.00000
116 -4.4470 1.00000
117 -4.4419 1.00000
118 -4.4374 1.00000
119 -4.3979 1.00000
120 -4.2619 1.00000
121 -4.1671 1.00000
122 -4.1630 1.00000
123 -4.1613 1.00000
124 -4.1522 1.00000
125 -4.1497 1.00000
126 -4.1475 1.00000
127 -4.1454 1.00000
128 -4.1428 1.00000
129 -4.0746 1.00000
130 -4.0716 1.00000
131 -4.0645 1.00000
132 -4.0275 1.00000
133 -4.0215 1.00000
134 -4.0038 1.00000
135 -3.9973 1.00000
136 -3.9954 1.00000
137 -3.9920 1.00000
138 -3.9896 1.00000
139 -3.9345 1.00000
140 -3.8613 1.00000
141 -3.8549 1.00000
142 -3.8479 1.00000
143 -3.8466 1.00000
144 -3.8441 1.00000
145 -3.8361 1.00000
146 -3.8335 1.00000
147 -3.8313 1.00000
148 -3.8059 1.00000
149 -3.7227 1.00000
150 -3.7209 1.00000
151 -3.6240 1.00000
152 -3.6184 1.00000
153 -3.6150 1.00000
154 -3.6109 1.00000
155 -3.6083 1.00000
156 -3.6013 1.00000
157 -3.5335 1.00000
158 -3.5260 1.00000
159 -3.5227 1.00000
160 -3.3806 1.00000
161 -3.3702 1.00000
162 -3.3667 1.00000
163 -3.3654 1.00000
164 -3.3646 1.00000
165 -3.3554 1.00000
166 -3.3291 1.00000
167 -3.2876 1.00000
168 -3.2756 1.00000
169 -3.2683 1.00000
170 -3.2659 1.00000
171 -3.2529 1.00000
172 -3.2520 1.00000
173 -3.2452 1.00000
174 -3.2422 1.00000
175 -3.1989 1.00000
176 -3.1956 1.00000
177 -3.1791 1.00000
178 -3.1731 1.00000
179 -3.1707 1.00000
180 -3.1692 1.00000
181 -3.1674 1.00000
182 -3.1657 1.00000
183 -3.1642 1.00000
184 -3.1622 1.00000
185 -3.1591 1.00000
186 -3.1579 1.00000
187 -3.1568 1.00000
188 -3.1546 1.00000
189 -3.1538 1.00000
190 -3.1512 1.00000
191 -3.1484 1.00000
192 -3.1468 1.00000
193 -3.1419 1.00000
194 -3.1145 1.00000
195 -3.0397 1.00000
196 -3.0359 1.00000
197 -3.0304 1.00000
198 -3.0275 1.00000
199 -3.0219 1.00000
200 -3.0197 1.00000
201 -3.0018 1.00000
202 -2.9813 1.00000
203 -2.9744 1.00000
204 -2.9655 1.00000
205 -2.9527 1.00000
206 -2.9458 1.00000
207 -2.9291 1.00000
208 -2.8949 1.00000
209 -2.8745 1.00000
210 -2.8732 1.00000
211 -2.8573 1.00000
212 -2.8471 1.00000
213 -2.8425 1.00000
214 -2.8318 1.00000
215 -2.8267 1.00000
216 -2.8171 1.00000
217 -2.6805 1.00000
218 -2.4677 1.00000
219 -2.4624 1.00000
220 -2.4595 1.00000
221 -2.4567 1.00000
222 -2.4545 1.00000
223 -2.4483 1.00000
224 -2.4402 1.00000
225 -2.3947 1.00000
226 -2.3908 1.00000
227 -2.3892 1.00000
228 -2.3870 1.00000
229 -2.3845 1.00000
230 -2.3784 1.00000
231 -2.3379 1.00000
232 -2.3339 1.00000
233 -2.3295 1.00000
234 -2.2769 1.00000
235 -2.2687 1.00000
236 -2.2515 1.00000
237 -2.1934 1.00000
238 -2.1890 1.00000
239 -2.1882 1.00000
240 -2.1813 1.00000
241 -2.1812 1.00000
242 -2.1672 1.00000
243 -2.1040 1.00000
244 -2.0998 1.00000
245 -2.0980 1.00000
246 -2.0957 1.00000
247 -2.0688 1.00000
248 -1.9941 1.00000
249 -1.8224 1.00000
250 -1.8131 1.00000
251 -1.8078 1.00000
252 -1.7918 1.00000
253 -1.7899 1.00000
254 -1.7886 1.00000
255 -1.7547 1.00000
256 -1.7409 1.00000
257 -1.7376 1.00000
258 -1.7208 1.00000
259 -1.7160 1.00000
260 -1.7136 1.00000
261 -1.7106 1.00000
262 -1.7046 1.00000
263 -1.6844 1.00000
264 -1.6818 1.00000
265 -1.6797 1.00000
266 -1.6768 1.00000
267 -1.6739 1.00000
268 -1.6679 1.00000
269 -1.5178 1.00000
270 -1.5129 1.00000
271 -1.5107 1.00000
272 -1.4994 1.00000
273 -1.4897 1.00000
274 -1.4863 1.00000
275 -1.4573 1.00000
276 -1.4502 1.00000
277 -1.4415 1.00000
278 -1.4371 1.00000
279 -1.4255 1.00000
280 -1.4055 1.00000
281 -1.3886 1.00000
282 -1.3867 1.00000
283 -1.3835 1.00000
284 -1.3764 1.00000
285 -1.3573 1.00000
286 -1.3500 1.00000
287 -1.3416 1.00000
288 -1.2385 1.00000
289 -1.2336 1.00000
290 -1.2229 1.00000
291 -1.2194 1.00000
292 -1.2182 1.00000
293 -1.2135 1.00000
294 -1.2024 1.00000
295 -1.1208 1.00000
296 -1.1139 1.00000
297 -1.1092 1.00000
298 -0.9349 1.00000
299 -0.9277 1.00000
300 -0.8897 1.00000
301 -0.7238 1.00000
302 -0.7164 1.00000
303 -0.7041 1.00000
304 -0.6993 1.00000
305 -0.6965 1.00000
306 -0.6940 1.00000
307 -0.6426 1.00000
308 -0.6387 1.00000
309 -0.5977 1.00000
310 -0.5103 1.00000
311 -0.5022 1.00000
312 -0.4981 1.00000
313 -0.4929 1.00000
314 -0.4754 1.00000
315 -0.4364 1.00000
316 -0.3882 1.00000
317 -0.3780 1.00000
318 -0.3315 1.00001
319 -0.3003 1.00039
320 -0.2965 1.00057
321 -0.2932 1.00078
322 -0.1921 0.90388
323 -0.1840 0.81218
324 -0.1390 0.13172
325 -0.1363 0.10323
326 -0.1267 0.02610
327 -0.1251 0.01648
328 -0.1230 0.00573
329 -0.1206 -0.00479
330 -0.1182 -0.01382
331 -0.1162 -0.01954
332 -0.1145 -0.02383
333 -0.1138 -0.02536
334 -0.1081 -0.03332
335 -0.0934 -0.03141
336 -0.0678 -0.01021
337 -0.0661 -0.00919
338 -0.0634 -0.00774
339 0.0736 -0.00000
340 0.0931 -0.00000
341 0.0975 -0.00000
342 0.1024 -0.00000
343 0.1145 -0.00000
344 0.1169 -0.00000
345 0.1173 -0.00000
346 0.1257 -0.00000
347 0.1315 -0.00000
348 0.1345 -0.00000
349 0.1365 -0.00000
350 0.1405 -0.00000
351 0.1433 -0.00000
352 0.1591 -0.00000
353 0.2537 -0.00000
354 0.4048 -0.00000
355 0.4106 -0.00000
356 0.4185 -0.00000
357 0.4489 -0.00000
358 0.4495 -0.00000
359 0.4505 -0.00000
360 0.5197 -0.00000
361 0.7743 -0.00000
362 0.7810 -0.00000
363 0.8072 -0.00000
364 0.8663 -0.00000
365 1.8966 0.00000
366 1.8988 0.00000
367 1.9016 0.00000
368 1.9027 0.00000
369 1.9032 0.00000
370 1.9043 0.00000
371 2.1569 0.00000
372 2.1736 0.00000
373 2.2008 0.00000
374 2.2093 0.00000
375 2.2190 0.00000
376 2.2314 0.00000
377 2.2382 0.00000
378 2.2469 0.00000
379 2.3730 0.00000
380 2.4241 0.00000
381 2.4283 0.00000
382 2.4351 0.00000
383 2.4398 0.00000
384 2.4506 0.00000
385 2.4885 0.00000
386 2.5683 0.00000
387 2.5761 0.00000
388 2.5971 0.00000
389 2.9074 0.00000
390 2.9113 0.00000
391 2.9248 0.00000
392 3.5063 0.00000
393 3.5323 0.00000
394 3.5415 0.00000
395 3.5509 0.00000
396 3.5816 0.00000
397 3.6364 0.00000
398 4.1817 0.00000
399 4.3429 0.00000
400 4.3873 0.00000
401 4.5025 0.00000
402 4.5276 0.00000
403 4.6043 0.00000
404 4.7567 0.00000
405 4.9392 0.00000
406 5.0599 0.00000
407 5.2400 0.00000
408 5.2925 0.00000
409 5.3697 0.00000
410 5.3910 0.00000
411 5.4129 0.00000
412 5.4499 0.00000
413 5.4804 0.00000
414 5.5197 0.00000
415 5.6896 0.00000
416 5.8005 0.00000
417 5.8460 0.00000
418 5.8986 0.00000
419 5.9089 0.00000
420 5.9298 0.00000
421 6.0055 0.00000
422 6.0550 0.00000
423 6.1111 0.00000
424 6.2845 0.00000
425 6.3020 0.00000
426 6.4218 0.00000
427 6.4287 0.00000
428 6.4383 0.00000
429 6.5006 0.00000
430 6.5451 0.00000
431 6.6113 0.00000
432 6.7304 0.00000
433 6.7900 0.00000
434 6.8064 0.00000
435 6.8344 0.00000
436 6.8695 0.00000
437 6.9454 0.00000
438 7.0376 0.00000
439 7.0770 0.00000
440 7.1746 0.00000
441 7.2029 0.00000
442 7.2116 0.00000
443 7.2343 0.00000
444 7.2608 0.00000
445 7.2812 0.00000
446 7.3682 0.00000
447 7.4077 0.00000
448 7.4593 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.6399 1.00000
2 -22.0712 1.00000
3 -21.1023 1.00000
4 -19.9578 1.00000
5 -10.7729 1.00000
6 -9.6070 1.00000
7 -9.5269 1.00000
8 -9.2504 1.00000
9 -8.8480 1.00000
10 -8.2407 1.00000
11 -8.2356 1.00000
12 -8.1692 1.00000
13 -7.5598 1.00000
14 -7.4651 1.00000
15 -7.3474 1.00000
16 -7.3447 1.00000
17 -7.2176 1.00000
18 -7.0530 1.00000
19 -7.0149 1.00000
20 -7.0123 1.00000
21 -7.0031 1.00000
22 -6.9992 1.00000
23 -6.8538 1.00000
24 -6.8312 1.00000
25 -6.7915 1.00000
26 -6.7703 1.00000
27 -6.6737 1.00000
28 -6.6710 1.00000
29 -6.6457 1.00000
30 -6.6302 1.00000
31 -6.6075 1.00000
32 -6.6022 1.00000
33 -6.5335 1.00000
34 -6.5031 1.00000
35 -6.4936 1.00000
36 -6.4671 1.00000
37 -6.3925 1.00000
38 -6.3884 1.00000
39 -6.3749 1.00000
40 -6.2845 1.00000
41 -6.2718 1.00000
42 -6.2698 1.00000
43 -6.2461 1.00000
44 -6.2426 1.00000
45 -6.1404 1.00000
46 -6.1315 1.00000
47 -6.1182 1.00000
48 -6.0791 1.00000
49 -6.0330 1.00000
50 -6.0276 1.00000
51 -5.9654 1.00000
52 -5.9614 1.00000
53 -5.9404 1.00000
54 -5.9308 1.00000
55 -5.9108 1.00000
56 -5.9063 1.00000
57 -5.8954 1.00000
58 -5.8797 1.00000
59 -5.8717 1.00000
60 -5.8672 1.00000
61 -5.8623 1.00000
62 -5.8581 1.00000
63 -5.8542 1.00000
64 -5.8518 1.00000
65 -5.7733 1.00000
66 -5.7687 1.00000
67 -5.7091 1.00000
68 -5.6968 1.00000
69 -5.6526 1.00000
70 -5.6320 1.00000
71 -5.6015 1.00000
72 -5.5599 1.00000
73 -5.5228 1.00000
74 -5.5096 1.00000
75 -5.5075 1.00000
76 -5.4457 1.00000
77 -5.4415 1.00000
78 -5.4186 1.00000
79 -5.3170 1.00000
80 -5.3134 1.00000
81 -5.2056 1.00000
82 -5.1986 1.00000
83 -5.1377 1.00000
84 -5.1346 1.00000
85 -5.0987 1.00000
86 -5.0869 1.00000
87 -5.0736 1.00000
88 -4.9912 1.00000
89 -4.9858 1.00000
90 -4.9696 1.00000
91 -4.9625 1.00000
92 -4.9326 1.00000
93 -4.9172 1.00000
94 -4.9043 1.00000
95 -4.8941 1.00000
96 -4.8574 1.00000
97 -4.8064 1.00000
98 -4.7943 1.00000
99 -4.7672 1.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.67295
E6 (eV) : -19.9126
E8 (eV) : -17.7603
% 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 386789.86370386011.10573************ -278.29194 139.25595 186.53257
Hartree397024.58859396361.25413************ -142.18702 108.82022 187.40569
E(xc) -2990.07343 -2990.78383 -3009.98084 -0.48973 0.12205 -0.10512
Local ************************801794.05422 396.57551 -241.53773 -374.19784
n-local 307.15873 310.81180 243.88685 -1.34475 -0.47938 -0.48658
augment 3335.43843 3336.73619 3451.16482 0.88850 -0.90082 0.03370
Kinetic 9846.87613 9851.21829 10179.15929 21.71225 -5.08010 2.43984
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.63869 -39.56982 -26.62272 0.01014 -0.00959 -0.03634
-------------------------------------------------------------------------------------
Total -71.78835 -63.83631 0.66362 -3.12704 0.19060 1.58592
in kB -37.19046 -33.07085 0.34379 -1.61998 0.09874 0.82160
external pressure = -23.31 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
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.118E+01 -.497E+01 0.106E+04 0.119E+01 0.494E+01 -.106E+04 -.691E-02 0.288E-01 -.465E+00 0.835E-03 -.237E-03 -.204E-01
0.398E+00 -.781E+00 0.107E+04 -.425E+00 0.769E+00 -.107E+04 0.387E-01 0.120E-01 -.398E+00 0.667E-03 -.193E-02 -.202E-01
0.248E+01 -.442E+01 0.106E+04 -.249E+01 0.437E+01 -.106E+04 0.515E-02 0.660E-01 -.435E+00 -.140E-04 -.920E-05 -.205E-01
-.339E+01 0.238E+01 0.106E+04 0.337E+01 -.235E+01 -.106E+04 0.205E-01 -.205E-01 -.477E+00 -.801E-03 0.360E-03 -.198E-01
0.315E-01 0.998E+00 0.106E+04 -.431E-01 -.981E+00 -.106E+04 0.701E-02 -.173E-01 -.435E+00 -.934E-03 0.182E-02 -.200E-01
-.177E+01 0.517E+01 0.106E+04 0.169E+01 -.514E+01 -.106E+04 0.867E-01 -.357E-01 -.428E+00 -.195E-03 -.177E-03 -.197E-01
-.434E+00 -.251E+01 0.106E+04 0.459E+00 0.252E+01 -.106E+04 -.158E-01 0.171E-03 -.423E+00 0.189E-03 0.134E-02 -.204E-01
0.670E+01 0.171E+02 -.753E+03 -.684E+01 -.170E+02 0.753E+03 0.128E+00 -.733E-01 0.142E+00 0.679E-03 -.132E-02 -.204E-01
0.145E+02 -.945E+01 -.758E+03 -.145E+02 0.941E+01 0.758E+03 -.257E-02 0.447E-01 0.282E+00 0.226E-03 -.131E-02 -.197E-01
0.170E+02 0.110E+02 -.790E+03 -.168E+02 -.108E+02 0.790E+03 -.283E+00 -.144E+00 0.212E-01 0.364E-03 -.979E-03 -.201E-01
0.650E+01 -.406E+01 -.773E+03 -.650E+01 0.404E+01 0.773E+03 -.349E-02 0.121E-01 0.392E+00 -.728E-03 -.668E-03 -.197E-01
-.553E+00 0.156E+02 -.771E+03 0.601E+00 -.155E+02 0.771E+03 -.537E-01 -.161E-01 0.454E+00 -.414E-03 0.129E-02 -.202E-01
-.129E+01 -.212E+01 -.782E+03 0.130E+01 0.213E+01 0.782E+03 -.653E-02 -.814E-02 0.430E+00 -.401E-03 0.100E-02 -.198E-01
0.488E+01 0.106E+02 -.776E+03 -.489E+01 -.107E+02 0.776E+03 0.528E-02 0.169E-01 0.411E+00 0.715E-03 0.614E-03 -.203E-01
0.684E+01 -.694E+01 -.773E+03 -.681E+01 0.696E+01 0.773E+03 -.360E-01 -.463E-02 0.458E+00 -.799E-03 0.116E-02 -.195E-01
-.139E+02 -.816E+01 -.768E+03 0.138E+02 0.815E+01 0.768E+03 0.216E-01 0.652E-02 0.412E+00 -.332E-03 -.854E-03 -.198E-01
-.156E+02 0.127E+02 -.746E+03 0.156E+02 -.127E+02 0.745E+03 0.147E-01 0.407E-01 0.418E+00 -.339E-03 -.583E-03 -.203E-01
-.745E+01 -.141E+02 -.739E+03 0.746E+01 0.141E+02 0.739E+03 0.110E-01 0.195E-02 0.270E+00 0.836E-03 -.144E-02 -.200E-01
-.663E+01 0.530E+01 -.772E+03 0.665E+01 -.534E+01 0.772E+03 0.453E-02 0.394E-01 0.489E+00 -.709E-03 -.209E-03 -.200E-01
-.696E+01 -.121E+02 -.775E+03 0.695E+01 0.121E+02 0.775E+03 0.733E-02 0.175E-01 0.438E+00 0.808E-03 0.395E-03 -.198E-01
0.324E-01 -.708E+00 -.779E+03 -.716E-01 0.725E+00 0.779E+03 0.542E-01 -.535E-02 0.461E+00 0.531E-03 0.837E-03 -.201E-01
0.128E+01 -.180E+02 -.763E+03 -.133E+01 0.181E+02 0.763E+03 0.475E-01 -.559E-03 0.474E+00 0.390E-03 0.575E-03 -.196E-01
-.456E+01 0.429E+01 -.782E+03 0.456E+01 -.428E+01 0.781E+03 0.839E-02 -.859E-03 0.368E+00 -.833E-03 0.149E-02 -.198E-01
-.254E+02 0.375E+02 -.240E+04 0.258E+02 -.378E+02 0.239E+04 -.382E+00 0.302E+00 0.206E+01 0.374E-03 -.943E-03 -.734E-02
0.170E+02 0.783E+02 -.258E+04 -.170E+02 -.787E+02 0.258E+04 -.121E+00 0.290E+00 0.995E+00 0.268E-03 -.218E-04 -.711E-02
0.771E+02 0.488E+02 -.246E+04 -.775E+02 -.492E+02 0.246E+04 0.321E+00 0.456E+00 0.254E+01 0.236E-03 -.919E-03 -.605E-02
-.291E+02 0.633E+02 -.259E+04 0.291E+02 -.633E+02 0.259E+04 -.235E-01 0.343E-01 0.661E+00 -.357E-03 0.379E-03 -.695E-02
0.170E+02 -.912E+02 -.250E+04 -.168E+02 0.918E+02 0.250E+04 -.251E+00 -.559E+00 0.924E+00 0.285E-03 -.414E-03 -.617E-02
0.732E+01 -.250E+02 -.263E+04 -.735E+01 0.250E+02 0.263E+04 0.277E-01 -.677E-02 0.905E+00 -.441E-03 0.893E-03 -.589E-02
0.501E+02 -.451E+02 -.258E+04 -.503E+02 0.454E+02 0.258E+04 0.173E+00 -.230E+00 0.833E+00 -.384E-03 -.617E-04 -.593E-02
0.485E+01 0.978E+01 -.263E+04 -.485E+01 -.981E+01 0.263E+04 -.321E-02 0.331E-01 0.967E+00 -.353E-03 0.917E-03 -.633E-02
0.258E+02 0.325E+02 -.262E+04 -.259E+02 -.328E+02 0.262E+04 0.137E+00 0.293E+00 0.114E+01 0.471E-03 0.431E-04 -.660E-02
0.244E+02 0.121E+02 -.261E+04 -.247E+02 -.121E+02 0.260E+04 0.298E+00 0.226E-01 0.113E+01 -.297E-03 -.407E-03 -.638E-02
-.148E+02 0.177E+02 -.263E+04 0.148E+02 -.177E+02 0.263E+04 0.218E-01 0.190E-03 0.978E+00 -.382E-03 0.453E-03 -.649E-02
-.680E+02 0.156E+02 -.256E+04 0.681E+02 -.156E+02 0.256E+04 -.755E-01 -.191E-01 0.719E+00 -.324E-03 -.422E-03 -.689E-02
-.822E+01 -.759E+01 -.263E+04 0.821E+01 0.754E+01 0.263E+04 0.978E-02 0.628E-01 0.991E+00 0.326E-03 0.509E-03 -.646E-02
-.519E+02 -.719E+02 -.256E+04 0.519E+02 0.719E+02 0.256E+04 -.330E-02 0.892E-01 0.250E+00 0.476E-03 -.362E-03 -.640E-02
-.407E+01 -.435E+02 -.262E+04 0.411E+01 0.434E+02 0.262E+04 -.311E-01 0.754E-01 0.954E+00 0.469E-03 0.482E-03 -.608E-02
-.191E+02 -.248E+02 -.262E+04 0.190E+02 0.248E+02 0.262E+04 0.728E-01 0.250E-01 0.992E+00 -.373E-03 -.616E-04 -.624E-02
-.564E+02 0.826E+02 -.286E+03 0.607E+02 -.883E+02 0.285E+03 -.471E+01 0.619E+01 0.193E+00 0.272E-04 -.652E-04 0.398E-03
-.537E+02 -.700E+02 -.272E+03 0.569E+02 0.746E+02 0.270E+03 -.391E+01 -.540E+01 0.204E+01 0.339E-04 0.682E-05 0.402E-03
-.332E+02 0.103E+02 -.313E+03 0.396E+02 -.111E+02 0.314E+03 -.699E+01 0.741E+00 -.137E+01 0.577E-04 -.450E-04 0.454E-03
0.387E+02 -.872E+02 -.321E+03 -.407E+02 0.947E+02 0.322E+03 0.195E+01 -.771E+01 -.117E+01 -.558E-04 0.761E-04 0.491E-03
-.234E+01 0.295E+02 -.172E+04 -.329E+02 -.267E+02 0.172E+04 0.366E+02 -.278E+01 -.972E+01 0.609E-04 -.145E-03 0.260E-02
0.163E+03 0.430E+02 -.186E+04 -.188E+03 -.757E+02 0.186E+04 0.249E+02 0.327E+02 0.346E+01 -.214E-03 -.252E-03 0.304E-02
-.298E+03 0.297E+02 -.149E+04 0.335E+03 -.292E+02 0.148E+04 -.411E+02 -.100E+01 0.841E+01 0.326E-03 -.291E-04 0.293E-02
0.150E+03 -.264E+03 -.150E+04 -.177E+03 0.314E+03 0.151E+04 0.254E+02 -.476E+02 -.174E+01 -.232E-03 0.281E-03 0.317E-02
0.459E+02 0.239E+03 -.155E+04 -.502E+02 -.244E+03 0.156E+04 0.104E+02 0.246E+01 -.365E+01 -.123E-03 -.110E-03 0.316E-02
-----------------------------------------------------------------------------------------------
-.427E+02 0.217E+02 0.475E+01 0.568E-13 0.142E-12 0.409E-11 0.427E+02 -.217E+02 -.393E+01 -.117E-03 -.258E-03 -.830E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.05217 6.38749 0.00019 -0.003522 0.001125 -0.000956
9.66714 8.78587 29.05125 -0.001263 -0.000669 -0.008722
8.28206 6.38733 0.00107 0.001734 0.005044 0.003548
6.89551 8.78754 29.04904 -0.001291 0.000206 -0.009513
12.43869 3.98520 0.00223 0.005070 -0.000274 0.013426
11.05244 1.58577 29.05021 0.002830 0.005340 0.006371
9.66738 3.98560 29.04982 0.001030 0.000203 -0.003878
2.73721 1.58647 0.00173 0.003804 0.008384 0.013566
15.21037 8.78835 29.05147 -0.001006 -0.000092 -0.006060
13.82400 6.38755 0.00130 -0.004641 -0.003094 0.005591
12.43873 8.78701 29.05044 -0.000070 0.000191 -0.005141
5.50991 6.38735 0.00207 0.001882 0.001540 0.004595
8.28246 1.58487 29.05069 0.000356 0.001931 0.002484
6.89613 3.98588 0.00195 -0.003398 0.001253 0.000052
5.50990 1.58499 0.00174 -0.007366 -0.000614 0.009661
4.12330 3.98598 29.05218 -0.005192 -0.000697 0.011736
12.43858 7.18365 2.29559 -0.000590 -0.002006 -0.044063
11.05474 4.78525 2.29414 -0.002090 -0.003794 -0.039959
9.66739 7.18516 2.30000 0.003473 -0.003460 -0.039108
13.82898 4.78257 2.30465 -0.007998 -0.004795 -0.037530
11.05154 9.58581 2.29515 0.003874 -0.002115 -0.042880
4.12374 2.38948 2.30483 0.007338 -0.005844 -0.014246
8.28326 9.58736 2.29259 0.003098 0.000514 -0.045847
12.44866 2.38988 2.30455 0.006393 -0.003701 -0.028825
8.28093 4.78614 2.29506 0.007348 -0.011824 -0.050397
6.89635 7.18533 2.29635 0.005132 -0.002292 -0.047634
5.50677 4.78354 2.30139 0.012620 -0.001996 -0.068185
15.21068 7.18043 2.29560 -0.005634 0.011259 -0.065959
9.66912 2.38436 2.29545 0.001896 0.006623 -0.033127
13.82521 9.58702 2.29530 -0.005567 0.001399 -0.044108
6.88986 2.38755 2.29709 0.006895 -0.010251 -0.051305
16.59793 9.58709 2.29361 0.008894 0.012929 -0.053773
5.50338 3.18251 4.56071 -0.011261 0.002921 0.018356
4.12618 5.58073 4.55749 0.004518 0.001011 0.014945
2.75563 3.18764 4.58348 0.002376 0.005803 0.055033
12.43756 5.57926 4.54977 -0.009436 -0.000969 0.010291
6.89991 0.78182 4.54731 -0.005932 0.000323 0.012921
11.05606 7.98129 4.54828 0.003171 0.001906 0.005682
4.12423 0.77654 4.54966 -0.004240 -0.005541 0.022347
13.82836 7.98383 4.54300 -0.001108 0.015732 -0.008238
9.66747 5.57696 4.55245 0.001721 -0.003710 0.011452
8.28528 3.17531 4.54111 0.008518 -0.012859 -0.019387
6.90010 5.58290 4.54774 0.021621 0.024724 -0.043248
11.05687 3.17781 4.54618 0.015417 -0.004895 0.008725
8.28039 7.98127 4.54905 -0.001766 0.006136 0.004239
1.35197 0.78196 4.54537 0.015313 0.012433 0.016112
5.50807 7.98590 4.54122 0.000894 0.034435 -0.036829
9.66912 0.78075 4.55236 0.008905 0.006853 0.001357
6.91612 3.96814 6.79810 -0.026005 0.004598 -0.048662
5.51620 1.55607 6.83982 -0.023100 -0.000498 0.034019
4.12303 3.98477 6.89329 -0.043740 0.051471 0.127770
8.28749 1.56926 6.85542 0.006539 -0.019648 0.022698
5.52673 6.40095 6.82178 -0.023360 0.038420 -0.027960
15.21204 8.77812 6.84572 0.001936 0.014616 0.032323
13.81243 6.39009 6.82964 0.002675 0.023121 0.021309
12.44131 8.77382 6.84337 -0.003700 0.008533 0.031170
2.73386 1.55687 6.84312 0.012788 0.020105 0.058013
12.42422 3.97432 6.84391 0.005413 0.008665 0.049945
11.05372 1.57212 6.84599 0.004557 0.004366 0.032406
9.67542 3.97329 6.85023 0.019456 0.007868 0.023313
9.66872 8.76797 6.84431 -0.001956 0.011977 0.031372
8.29047 6.37569 6.86327 0.034295 0.029764 0.023279
6.89914 8.77346 6.84289 0.010161 0.022098 0.029464
11.05030 6.37407 6.84669 -0.001386 0.008338 0.031456
7.59661 3.52945 9.44914 -0.382566 0.462354 -0.239821
7.57246 5.09319 9.18011 -0.736632 -0.862507 0.295453
5.36648 4.37730 9.37550 -0.520650 0.014829 -0.317870
4.16567 5.40152 9.32618 -0.056364 -0.277975 -0.178283
6.98210 4.31285 9.47831 1.381600 0.062606 -0.608387
4.37947 4.45125 9.18399 0.057457 0.004935 0.301895
8.73464 4.31747 11.55720 -4.019172 -0.474947 1.234479
6.55699 5.50140 11.93028 -1.890044 2.981921 0.523014
7.20175 4.26455 11.88483 6.109047 -2.229736 -0.885970
-----------------------------------------------------------------------------------
total drift: 0.000364 0.000341 -0.008033
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.8621857083 eV
energy without entropy= -454.8634498876 energy(sigma->0) = -454.86260710
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.790
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 0.213 7.204 7.792
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 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 7.836
18 0.366 0.273 7.198 7.837
19 0.366 0.274 7.197 7.836
20 0.365 0.273 7.198 7.836
21 0.366 0.273 7.197 7.836
22 0.366 0.274 7.197 7.837
23 0.365 0.273 7.198 7.837
24 0.365 0.272 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 7.837
28 0.365 0.273 7.199 7.838
29 0.366 0.274 7.195 7.835
30 0.366 0.273 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 7.839
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 0.365 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 0.217 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 0.217 7.200 7.793
62 0.378 0.218 7.207 7.804
63 0.377 0.217 7.200 7.794
64 0.377 0.217 7.200 7.794
65 1.134 0.601 0.339 2.073
66 1.092 0.570 0.313 1.975
67 1.137 0.713 0.337 2.188
68 1.163 0.614 0.344 2.120
69 0.148 0.639 0.000 0.787
70 0.147 0.638 0.000 0.785
71 0.156 0.611 0.000 0.767
72 0.154 0.631 0.000 0.786
73 0.525 0.694 0.102 1.321
--------------------------------------------------
tot 29.35 21.36 462.27 512.99
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): 5914.271
User time (sec): 4656.554
System time (sec): 1257.718
Elapsed time (sec): 5917.758
Maximum memory used (kb): 217320.
Average memory used (kb): N/A
Minor page faults: 190876
Major page faults: 0
Voluntary context switches: 3214