iterations/neb0_image01_iter16_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.18 15:04:31
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 2.79 18 2.79
19 2.80
2 0.414 0.915 0.000- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.79 21 2.79
19 2.80
3 0.414 0.665 0.000- 2 2.77 1 2.77 4 2.77 12 2.77 14 2.77 7 2.77 25 2.79 26 2.79
19 2.80
4 0.164 0.915 0.000- 8 2.77 6 2.77 2 2.77 12 2.77 3 2.77 9 2.77 32 2.79 23 2.79
26 2.80
5 0.914 0.415 0.000- 8 2.77 7 2.77 6 2.77 16 2.77 1 2.77 10 2.77 18 2.79 24 2.80
20 2.80
6 0.914 0.165 0.000- 13 2.77 9 2.77 7 2.77 5 2.77 4 2.77 8 2.77 29 2.79 32 2.79
24 2.81
7 0.664 0.415 0.000- 14 2.77 6 2.77 5 2.77 13 2.77 3 2.77 1 2.77 18 2.79 29 2.80
25 2.80
8 0.164 0.165 0.000- 5 2.77 4 2.77 16 2.77 6 2.77 2 2.77 15 2.77 23 2.79 24 2.80
22 2.80
9 0.914 0.915 0.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.79 30 2.79
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 17 2.79 28 2.79
20 2.80
11 0.664 0.915 0.000- 15 2.77 10 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 10 2.77 9 2.77 16 2.77 14 2.77 28 2.79 26 2.79
27 2.80
13 0.664 0.165 0.000- 9 2.77 6 2.77 11 2.77 7 2.77 15 2.77 14 2.77 30 2.79 29 2.79
31 2.80
14 0.414 0.415 0.000- 7 2.77 15 2.77 3 2.77 13 2.77 16 2.77 12 2.77 25 2.79 31 2.79
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 2.79 21 2.79
22 2.80
16 0.164 0.415 0.000- 8 2.77 5 2.77 15 2.77 12 2.77 14 2.77 10 2.77 27 2.80 20 2.80
22 2.80
17 0.748 0.748 0.079- 38 2.76 40 2.76 36 2.76 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77
30 2.77 10 2.79 1 2.79 11 2.80
18 0.748 0.498 0.079- 36 2.76 41 2.76 44 2.76 17 2.77 24 2.77 19 2.77 29 2.77 25 2.77
20 2.77 5 2.79 1 2.79 7 2.79
19 0.498 0.748 0.079- 45 2.76 38 2.76 41 2.77 25 2.77 21 2.77 26 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 22 2.76 24 2.77 27 2.77 28 2.77 17 2.77 18 2.77
35 2.78 16 2.80 5 2.80 10 2.80
21 0.498 0.998 0.079- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 15 2.79 2 2.79 11 2.80
22 0.248 0.249 0.079- 33 2.76 39 2.76 24 2.76 20 2.76 27 2.77 31 2.77 35 2.77 23 2.77
21 2.77 16 2.80 8 2.80 15 2.80
23 0.248 0.998 0.079- 46 2.76 39 2.76 45 2.77 21 2.77 24 2.77 19 2.77 32 2.77 26 2.77
22 2.77 8 2.79 2 2.79 4 2.79
24 0.998 0.249 0.079- 44 2.75 46 2.76 22 2.76 20 2.77 23 2.77 18 2.77 29 2.78 32 2.78
35 2.78 8 2.80 5 2.80 6 2.81
25 0.498 0.499 0.079- 43 2.76 41 2.76 42 2.76 26 2.77 19 2.77 31 2.77 18 2.77 27 2.77
29 2.77 14 2.79 3 2.79 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 2.79 3 2.79 4 2.80
27 0.248 0.498 0.079- 43 2.76 34 2.76 20 2.77 22 2.77 28 2.77 33 2.77 31 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 26 2.77 17 2.77 30 2.78
32 2.78 12 2.79 10 2.79 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 24 2.78
31 2.78 6 2.79 13 2.79 7 2.80
30 0.748 0.998 0.079- 37 2.76 40 2.76 48 2.76 29 2.77 32 2.77 21 2.77 17 2.77 31 2.78
28 2.78 9 2.79 13 2.79 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 2.79 14 2.79 13 2.80
32 0.998 0.998 0.079- 46 2.76 47 2.76 48 2.76 29 2.77 30 2.77 26 2.77 23 2.77 28 2.78
24 2.78 9 2.79 4 2.79 6 2.79
33 0.331 0.331 0.157- 35 2.75 22 2.76 34 2.76 27 2.77 31 2.77 39 2.77 49 2.77 43 2.78
37 2.78 42 2.78 50 2.80 51 2.82
34 0.082 0.581 0.157- 35 2.76 27 2.76 20 2.76 33 2.76 28 2.77 43 2.77 47 2.77 40 2.77
36 2.77 53 2.79 55 2.79 51 2.83
35 0.082 0.332 0.157- 33 2.75 34 2.76 22 2.77 39 2.77 36 2.77 20 2.78 24 2.78 46 2.78
44 2.78 58 2.79 57 2.79 51 2.80
36 0.831 0.581 0.156- 20 2.76 18 2.76 17 2.76 41 2.77 38 2.77 44 2.77 35 2.77 34 2.77
40 2.78 55 2.79 64 2.80 58 2.80
37 0.582 0.081 0.156- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 56 2.81 52 2.81
38 0.582 0.831 0.156- 17 2.76 19 2.76 21 2.76 39 2.77 36 2.77 40 2.77 37 2.77 45 2.78
41 2.78 61 2.80 56 2.80 64 2.81
39 0.332 0.081 0.156- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 35 2.77 33 2.77 46 2.77
37 2.78 50 2.79 57 2.79 61 2.81
40 0.832 0.831 0.156- 28 2.76 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.77
36 2.78 55 2.79 56 2.80 54 2.80
41 0.582 0.581 0.157- 25 2.76 18 2.76 19 2.77 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78
38 2.78 64 2.80 60 2.81 62 2.81
42 0.582 0.331 0.156- 29 2.75 31 2.76 25 2.76 49 2.77 37 2.77 48 2.77 44 2.77 41 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 34 2.77 47 2.77 33 2.78
42 2.78 49 2.78 53 2.78 62 2.81
44 0.832 0.331 0.156- 24 2.75 29 2.76 18 2.76 46 2.77 48 2.77 42 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.80 59 2.81
45 0.331 0.831 0.156- 19 2.76 26 2.76 23 2.77 43 2.77 39 2.77 47 2.77 46 2.77 38 2.78
41 2.78 63 2.79 61 2.80 62 2.82
46 0.081 0.081 0.156- 24 2.76 32 2.76 23 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.80 63 2.81
47 0.081 0.832 0.156- 28 2.76 26 2.76 32 2.76 40 2.77 48 2.77 46 2.77 45 2.77 34 2.77
43 2.77 53 2.78 54 2.80 63 2.80
48 0.831 0.081 0.157- 32 2.76 30 2.76 42 2.77 29 2.77 47 2.77 37 2.77 46 2.77 44 2.77
40 2.77 59 2.80 54 2.80 52 2.80
49 0.417 0.413 0.234- 66 2.71 60 2.76 52 2.76 42 2.77 62 2.77 33 2.77 43 2.78 50 2.79
51 2.80 53 2.80
50 0.417 0.162 0.235- 56 2.75 61 2.76 52 2.77 57 2.78 37 2.79 49 2.79 39 2.79 51 2.80
33 2.80
51 0.165 0.414 0.237- 58 2.79 55 2.79 57 2.79 50 2.80 49 2.80 53 2.80 35 2.80 33 2.82
34 2.83
52 0.666 0.163 0.236- 49 2.76 54 2.76 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.165 0.666 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 47 2.80
40 2.80
55 0.913 0.665 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 36 2.79 51 2.79 40 2.79 34 2.79
53 2.80
56 0.665 0.914 0.236- 55 2.75 50 2.75 54 2.77 52 2.77 61 2.77 64 2.77 38 2.80 40 2.80
37 2.81
57 0.165 0.162 0.235- 63 2.75 61 2.77 59 2.77 50 2.78 35 2.79 46 2.79 58 2.79 51 2.79
39 2.79
58 0.914 0.414 0.236- 60 2.75 64 2.76 59 2.77 55 2.79 51 2.79 35 2.79 44 2.79 57 2.79
36 2.80
59 0.915 0.164 0.236- 58 2.77 57 2.77 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.80
44 2.81
60 0.666 0.414 0.236- 58 2.75 49 2.76 64 2.77 59 2.77 62 2.77 52 2.77 44 2.80 41 2.81
42 2.81
61 0.416 0.913 0.236- 62 2.76 64 2.76 50 2.76 57 2.77 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.416 0.664 0.236- 64 2.76 61 2.76 66 2.76 53 2.76 49 2.77 60 2.77 63 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 59 2.77 62 2.77 54 2.77 45 2.79 47 2.80
46 2.81
64 0.665 0.664 0.236- 55 2.76 62 2.76 61 2.76 58 2.76 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.500 0.366 0.326- 69 0.99 66 1.60 67 2.39
66 0.415 0.530 0.316- 69 0.96 65 1.60 67 2.31 49 2.71 62 2.76
67 0.255 0.457 0.323- 70 0.98 68 1.55 66 2.31 65 2.39
68 0.096 0.562 0.321- 70 0.97 67 1.55
69 0.409 0.453 0.329- 66 0.96 65 0.99
70 0.165 0.465 0.315- 68 0.97 67 0.98
71 0.558 0.446 0.396-
72 0.299 0.574 0.411-
73 0.436 0.445 0.406-
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)
0.664294280 0.665216560 0.000168730
0.414406790 0.915078240 0.000142130
0.414398030 0.665193100 0.000186830
0.164357680 0.915202080 0.000084250
0.914375130 0.415076010 0.000202310
0.914329610 0.165130050 0.000098710
0.664404590 0.415108740 0.000100210
0.164307160 0.165169620 0.000189830
0.914297170 0.915272860 0.000141080
0.914287730 0.665241380 0.000186580
0.664359260 0.915157220 0.000115300
0.164356310 0.665214470 0.000204590
0.664498810 0.165068180 0.000115030
0.414447220 0.415123830 0.000205350
0.414445040 0.165087130 0.000195690
0.164365140 0.415137250 0.000144160
0.747792790 0.748252990 0.078993400
0.747843520 0.498430320 0.078952960
0.497769540 0.748375350 0.079100790
0.998167050 0.498215430 0.079230230
0.497638910 0.998385770 0.078980880
0.247528570 0.248792260 0.079206490
0.247831580 0.998495030 0.078920930
0.998176740 0.248797520 0.079205680
0.497657910 0.498519260 0.078982870
0.247797920 0.748400410 0.079007260
0.247560230 0.498277150 0.079176780
0.997989070 0.747952600 0.079020150
0.747918030 0.248326810 0.078972180
0.747755850 0.998488640 0.078983980
0.497236590 0.248632420 0.079044290
0.997784690 0.998457310 0.078947250
0.330645900 0.331458480 0.156873540
0.081629480 0.581072890 0.156845840
0.082408840 0.331916350 0.157480970
0.831322060 0.581115500 0.156489190
0.581661710 0.081406980 0.156384650
0.581592320 0.831212500 0.156450100
0.331549970 0.080906350 0.156462590
0.831563050 0.831402810 0.156291550
0.581553090 0.580866630 0.156562030
0.581931950 0.330775510 0.156219380
0.331511670 0.581430020 0.156505900
0.831732860 0.330979770 0.156369320
0.331283670 0.831216600 0.156475430
0.081179770 0.081390200 0.156325600
0.081038880 0.831523230 0.156294860
0.831454340 0.081291750 0.156592430
0.417426070 0.413267490 0.234380570
0.416663070 0.161926100 0.235372820
0.164766770 0.414235090 0.237118880
0.665714960 0.163498040 0.235959150
0.165211570 0.666299080 0.235043960
0.914902360 0.914233580 0.235594980
0.913101130 0.665382630 0.235150280
0.665296940 0.913719790 0.235547460
0.165489590 0.162027590 0.235455950
0.913634200 0.413880330 0.235511140
0.915172860 0.163708680 0.235636330
0.665737130 0.413737270 0.235802830
0.415541860 0.913171700 0.235582350
0.415748280 0.663884770 0.236200160
0.165388910 0.913759670 0.235522000
0.664855410 0.663854890 0.235664390
0.500462170 0.366055450 0.326322000
0.415471540 0.529952180 0.316414880
0.254590670 0.456786800 0.323155900
0.095928650 0.562166560 0.321369500
0.409382190 0.453145430 0.329018530
0.164807290 0.465246820 0.315390930
0.557752070 0.445533180 0.396492190
0.298954940 0.574294820 0.410722360
0.435725070 0.445309920 0.405521560
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)
0.66429428 0.66521656 0.00016873
0.41440679 0.91507824 0.00014213
0.41439803 0.66519310 0.00018683
0.16435768 0.91520208 0.00008425
0.91437513 0.41507601 0.00020231
0.91432961 0.16513005 0.00009871
0.66440459 0.41510874 0.00010021
0.16430716 0.16516962 0.00018983
0.91429717 0.91527286 0.00014108
0.91428773 0.66524138 0.00018658
0.66435926 0.91515722 0.00011530
0.16435631 0.66521447 0.00020459
0.66449881 0.16506818 0.00011503
0.41444722 0.41512383 0.00020535
0.41444504 0.16508713 0.00019569
0.16436514 0.41513725 0.00014416
0.74779279 0.74825299 0.07899340
0.74784352 0.49843032 0.07895296
0.49776954 0.74837535 0.07910079
0.99816705 0.49821543 0.07923023
0.49763891 0.99838577 0.07898088
0.24752857 0.24879226 0.07920649
0.24783158 0.99849503 0.07892093
0.99817674 0.24879752 0.07920568
0.49765791 0.49851926 0.07898287
0.24779792 0.74840041 0.07900726
0.24756023 0.49827715 0.07917678
0.99798907 0.74795260 0.07902015
0.74791803 0.24832681 0.07897218
0.74775585 0.99848864 0.07898398
0.49723659 0.24863242 0.07904429
0.99778469 0.99845731 0.07894725
0.33064590 0.33145848 0.15687354
0.08162948 0.58107289 0.15684584
0.08240884 0.33191635 0.15748097
0.83132206 0.58111550 0.15648919
0.58166171 0.08140698 0.15638465
0.58159232 0.83121250 0.15645010
0.33154997 0.08090635 0.15646259
0.83156305 0.83140281 0.15629155
0.58155309 0.58086663 0.15656203
0.58193195 0.33077551 0.15621938
0.33151167 0.58143002 0.15650590
0.83173286 0.33097977 0.15636932
0.33128367 0.83121660 0.15647543
0.08117977 0.08139020 0.15632560
0.08103888 0.83152323 0.15629486
0.83145434 0.08129175 0.15659243
0.41742607 0.41326749 0.23438057
0.41666307 0.16192610 0.23537282
0.16476677 0.41423509 0.23711888
0.66571496 0.16349804 0.23595915
0.16521157 0.66629908 0.23504396
0.91490236 0.91423358 0.23559498
0.91310113 0.66538263 0.23515028
0.66529694 0.91371979 0.23554746
0.16548959 0.16202759 0.23545595
0.91363420 0.41388033 0.23551114
0.91517286 0.16370868 0.23563633
0.66573713 0.41373727 0.23580283
0.41554186 0.91317170 0.23558235
0.41574828 0.66388477 0.23620016
0.16538891 0.91375967 0.23552200
0.66485541 0.66385489 0.23566439
0.50046217 0.36605545 0.32632200
0.41547154 0.52995218 0.31641488
0.25459067 0.45678680 0.32315590
0.09592865 0.56216656 0.32136950
0.40938219 0.45314543 0.32901853
0.16480729 0.46524682 0.31539093
0.55775207 0.44553318 0.39649219
0.29895494 0.57429482 0.41072236
0.43572507 0.44530992 0.40552156
position of ions in cartesian coordinates (Angst):
11.05255855 6.38710128 0.00490201
9.66717669 8.78615740 0.00412922
8.28185386 6.38687603 0.00542786
6.89559380 8.78734645 0.00244767
12.43853828 3.98536758 0.00587759
11.05247075 1.58550225 0.00286776
9.66732143 3.98568184 0.00291134
2.73726647 1.58588218 0.00551502
15.21049003 8.78802605 0.00409871
13.82434843 6.38733959 0.00542060
12.43881246 8.78691573 0.00334974
5.50978487 6.38708121 0.00594383
8.28227877 1.58490820 0.00334190
6.89615281 3.98582673 0.00596591
5.51006277 1.58509015 0.00568527
4.12359228 3.98595558 0.00418820
12.43860643 7.18437862 2.29494870
11.05428946 4.78569706 2.29377382
9.66730204 7.18555346 2.29806864
13.82841008 4.78363379 2.30182918
11.05177395 9.58603771 2.29458497
4.12349179 2.38878804 2.30113948
8.28279083 9.58708678 2.29284327
12.44588188 2.38883854 2.30111595
8.28099975 4.78655102 2.29464278
6.89603070 7.18579408 2.29535137
5.50684974 4.78422639 2.30027633
15.21084228 7.18149441 2.29572585
9.66867932 2.38431900 2.29433221
13.82536562 9.58702542 2.29467503
6.89109348 2.38725333 2.29642718
16.59723660 9.58672461 2.29360793
5.50326132 3.18251079 4.55755452
4.12616619 5.57919274 4.55674976
2.75362013 3.18690705 4.57520182
12.43816879 5.57960186 4.54638822
6.90010050 0.78163211 4.54335108
11.05584037 7.98091741 4.54525256
4.12436152 0.77682530 4.54561543
13.82829574 7.98274468 4.54064630
9.66762569 5.57721232 4.54850440
8.28545853 3.17595323 4.53854959
6.89856468 5.58262173 4.54687369
11.05610845 3.17791444 4.54290571
8.28071621 7.98095677 4.54598846
1.35121444 0.78147100 4.54163554
5.50797713 7.98390089 4.54074247
9.66888755 0.78052573 4.54938759
6.91888849 3.96800301 6.80932059
5.51713083 1.55473941 6.83814784
4.12304403 3.97729346 6.88887509
8.28705811 1.56983245 6.85518214
5.52527953 6.39749514 6.82859367
15.21143851 8.77804736 6.84460212
13.81197573 6.38869581 6.83168252
12.44124010 8.77311419 6.84322155
2.73295827 1.55571387 6.84056297
12.42369547 3.97388722 6.84216637
11.05394049 1.57185492 6.84580344
9.67449249 3.97251362 6.85064067
9.66919228 8.76785168 6.84423519
8.28957128 6.37431405 6.86218406
6.89903102 8.77349710 6.84248188
11.05123140 6.37402716 6.84661865
7.57778383 3.51469487 9.48044077
7.54405452 5.08835536 9.19261505
5.35479586 4.38585527 9.38845794
4.17989336 5.39766291 9.33655871
7.05076815 4.35089252 9.55878147
4.40627423 4.46708446 9.16286684
8.65353200 4.27780322 11.51905396
6.49805786 5.51411285 11.93247470
7.29939326 4.27565958 11.78137892
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4702 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4227769E+04 (-0.2538868E+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 -0.000147 electrons x Angstroem
Tr[quadrupol] -14421.038635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010525 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64170007
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401964.63362595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.23825766
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00282094
eigenvalues EBANDS = 2462.25225525
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.76934811 eV
energy without entropy = 4227.77216905 energy(sigma->0) = 4227.77028842
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4331372E+04 (-0.3934986E+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 -0.000147 electrons x Angstroem
Tr[quadrupol] -14421.038635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010525 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64170007
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401964.63362595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.23825766
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00255630
eigenvalues EBANDS = -1869.11965668
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.60229918 eV
energy without entropy = -103.59974288 energy(sigma->0) = -103.60144708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3227138E+03 (-0.3019293E+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 -0.000147 electrons x Angstroem
Tr[quadrupol] -14421.038635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010525 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64170007
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401964.63362595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.23825766
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01370969
eigenvalues EBANDS = -2191.84968026
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.31605677 eV
energy without entropy = -426.32976646 energy(sigma->0) = -426.32062666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10856
total energy-change (2. order) :-0.8557717E+01 (-0.8447595E+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 -0.000147 electrons x Angstroem
Tr[quadrupol] -14421.038635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010525 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64170007
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401964.63362595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.23825766
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01507448
eigenvalues EBANDS = -2200.40876194
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.87377366 eV
energy without entropy = -434.88884814 energy(sigma->0) = -434.87879849
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11224
total energy-change (2. order) :-0.2851951E+00 (-0.2844639E+00)
number of electron 674.0000007 magnetization 69.8795827
augmentation part 188.3877557 magnetization 53.6153122
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem
Tr[quadrupol] -14421.038635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010525 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10121E+02 rms(broyden)= 0.10120E+02
rms(prec ) = 0.10195E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64170007
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401964.63362595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.23825766
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01502134
eigenvalues EBANDS = -2200.69390395
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.15896881 eV
energy without entropy = -435.17399015 energy(sigma->0) = -435.16397592
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9709
total energy-change (2. order) : 0.4721851E+02 (-0.1089486E+02)
number of electron 674.0000008 magnetization 67.0113260
augmentation part 199.5169957 magnetization 50.7678838
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.778714 electrons x Angstroem
Tr[quadrupol] -14408.429965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017740 eV
added-field ion interaction 37.063779 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72474E+01 rms(broyden)= 0.72467E+01
rms(prec ) = 0.77342E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9258
0.9258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.69826408
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401115.41974014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.22010911
PAW double counting = 52207.71448534 -50499.78402075
entropy T*S EENTRO = 0.01843045
eigenvalues EBANDS = -2954.80964160
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.94045517 eV
energy without entropy = -387.95888562 energy(sigma->0) = -387.94659865
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11301
total energy-change (2. order) :-0.3970786E+03 (-0.4266387E+02)
number of electron 674.0000007 magnetization 65.4238733
augmentation part 182.0814324 magnetization 46.5645673
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -6.408867 electrons x Angstroem
Tr[quadrupol] -14421.394937
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.201616 eV
added-field ion interaction -247.672273 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14826E+02 rms(broyden)= 0.14826E+02
rms(prec ) = 0.19666E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6226
1.0914 0.1538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1104.77833607
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -402004.14639370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.04641409
PAW double counting = 56357.12174008 -54683.42213323
entropy T*S EENTRO = 0.00549793
eigenvalues EBANDS = -2135.82418450
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -785.01906494 eV
energy without entropy = -785.02456286 energy(sigma->0) = -785.02089758
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10047
total energy-change (2. order) : 0.2871218E+03 (-0.1124451E+02)
number of electron 674.0000008 magnetization 62.6603323
augmentation part 195.9661473 magnetization 50.1945933
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 2.258521 electrons x Angstroem
Tr[quadrupol] -14424.962902
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.149228 eV
added-field ion interaction 87.281122 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91351E+01 rms(broyden)= 0.91348E+01
rms(prec ) = 0.10350E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6400
1.4229 0.3327 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1440.78411889
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401732.86230232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.96382670
PAW double counting = 58422.16708974 -56773.29751461
entropy T*S EENTRO = -0.02170326
eigenvalues EBANDS = -2431.05246843
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.89729497 eV
energy without entropy = -497.87559171 energy(sigma->0) = -497.89006055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10187
total energy-change (2. order) : 0.8261727E+02 (-0.7060530E+01)
number of electron 674.0000008 magnetization 60.1757802
augmentation part 200.3656551 magnetization 49.3150739
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.491876 electrons x Angstroem
Tr[quadrupol] -14402.774160
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007078 eV
added-field ion interaction -21.943818 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56627E+01 rms(broyden)= 0.56624E+01
rms(prec ) = 0.75362E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7134
1.7072 0.6456 0.3770 0.1238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.70132936
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401108.00379158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.61389461
PAW double counting = 61172.81576810 -59552.90309939
entropy T*S EENTRO = -0.01864906
eigenvalues EBANDS = -2839.90713426
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.28002388 eV
energy without entropy = -415.26137483 energy(sigma->0) = -415.27380753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10270
total energy-change (2. order) : 0.3588604E+02 (-0.3938046E+01)
number of electron 674.0000008 magnetization 58.2549531
augmentation part 200.1678848 magnetization 42.9000810
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.912449 electrons x Angstroem
Tr[quadrupol] -14426.932915
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.107000 eV
added-field ion interaction -62.495017 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34691E+01 rms(broyden)= 0.34687E+01
rms(prec ) = 0.47394E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7088
1.8821 0.5768 0.5768 0.3818 0.1266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1291.05020836
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401673.08450617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.13754253
PAW double counting = 61559.08005655 -59932.28180153
entropy T*S EENTRO = 0.01548203
eigenvalues EBANDS = -2207.73262460
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.39398450 eV
energy without entropy = -379.40946654 energy(sigma->0) = -379.39914518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10367
total energy-change (2. order) :-0.1225013E+02 (-0.2219069E+01)
number of electron 674.0000008 magnetization 56.6543782
augmentation part 200.2867986 magnetization 41.0991551
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.029424 electrons x Angstroem
Tr[quadrupol] -14434.644146
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction 1.049291 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46518E+01 rms(broyden)= 0.46513E+01
rms(prec ) = 0.61053E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6805
2.1487 0.7034 0.4360 0.4360 0.1280 0.2312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.70149081
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401792.88367423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.32641194
PAW double counting = 62166.26643304 -60542.98039375
entropy T*S EENTRO = -0.01920675
eigenvalues EBANDS = -2159.47683624
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.64411685 eV
energy without entropy = -391.62491010 energy(sigma->0) = -391.63771460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9916
total energy-change (2. order) : 0.1620900E+02 (-0.6314453E+00)
number of electron 674.0000008 magnetization 55.8980703
augmentation part 200.5701611 magnetization 40.3862731
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.229347 electrons x Angstroem
Tr[quadrupol] -14428.727402
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001539 eV
added-field ion interaction 9.547468 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28174E+01 rms(broyden)= 0.28173E+01
rms(prec ) = 0.35123E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6484
1.9911 0.6633 0.6633 0.4181 0.4181 0.1275 0.2573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.19815451
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401676.10681848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37619047
PAW double counting = 62883.74092188 -61268.43555146
entropy T*S EENTRO = -0.00524017
eigenvalues EBANDS = -2259.62442908
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.43511400 eV
energy without entropy = -375.42987384 energy(sigma->0) = -375.43336728
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10199
total energy-change (2. order) : 0.1634971E+01 (-0.3389646E+00)
number of electron 674.0000008 magnetization 54.9263158
augmentation part 201.0802029 magnetization 38.3752788
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.366690 electrons x Angstroem
Tr[quadrupol] -14422.928477
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003934 eV
added-field ion interaction 10.888621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21344E+01 rms(broyden)= 0.21343E+01
rms(prec ) = 0.27423E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6246
2.0604 0.6223 0.6223 0.5803 0.1276 0.3689 0.3689 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.53691297
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401543.10470099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.74469821
PAW double counting = 62486.84807857 -60867.79518112
entropy T*S EENTRO = -0.00100408
eigenvalues EBANDS = -2395.45060505
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.80014316 eV
energy without entropy = -373.79913908 energy(sigma->0) = -373.79980847
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10285
total energy-change (2. order) :-0.1071095E+01 (-0.1694131E+00)
number of electron 674.0000008 magnetization 53.3901089
augmentation part 201.0420057 magnetization 37.8316078
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.377501 electrons x Angstroem
Tr[quadrupol] -14419.053478
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004169 eV
added-field ion interaction 14.588628 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12873E+01 rms(broyden)= 0.12872E+01
rms(prec ) = 0.13525E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6358
2.1270 0.7818 0.7818 0.5993 0.3868 0.3868 0.1276 0.2987 0.2323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.23668460
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401466.10014481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.51433357
PAW double counting = 62654.77600469 -61037.11167731
entropy T*S EENTRO = -0.01465377
eigenvalues EBANDS = -2472.59344317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.87123788 eV
energy without entropy = -374.85658411 energy(sigma->0) = -374.86635329
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10426
total energy-change (2. order) :-0.5220098E+01 (-0.1252959E+00)
number of electron 674.0000008 magnetization 51.1570363
augmentation part 201.0528366 magnetization 35.5837728
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.391201 electrons x Angstroem
Tr[quadrupol] -14415.512611
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004477 eV
added-field ion interaction 11.616459 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16032E+01 rms(broyden)= 0.16031E+01
rms(prec ) = 0.19679E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6459
2.0265 0.8846 0.8846 0.6496 0.6496 0.3830 0.3830 0.1276 0.2354 0.2354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.26420753
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401418.08192008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.12528096
PAW double counting = 62849.50972575 -61233.23828567
entropy T*S EENTRO = -0.01514161
eigenvalues EBANDS = -2518.07686063
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.09133542 eV
energy without entropy = -380.07619382 energy(sigma->0) = -380.08628822
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10634
total energy-change (2. order) :-0.3374644E+01 (-0.1438503E+00)
number of electron 674.0000008 magnetization 49.0375407
augmentation part 200.6026989 magnetization 33.6303876
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.321900 electrons x Angstroem
Tr[quadrupol] -14417.325492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003031 eV
added-field ion interaction 8.598196 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13803E+01 rms(broyden)= 0.13803E+01
rms(prec ) = 0.16966E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6636
1.7064 1.4093 1.0483 0.6954 0.6954 0.4246 0.3645 0.3645 0.1276 0.2600
0.2038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.24738951
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401483.61896059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.44391487
PAW double counting = 62763.86905346 -61144.68271392
entropy T*S EENTRO = -0.01535052
eigenvalues EBANDS = -2454.13097095
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46597981 eV
energy without entropy = -383.45062928 energy(sigma->0) = -383.46086296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10727
total energy-change (2. order) :-0.3583599E+01 (-0.1293295E+00)
number of electron 674.0000008 magnetization 46.1974301
augmentation part 200.2689804 magnetization 30.7026118
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.236657 electrons x Angstroem
Tr[quadrupol] -14419.167084
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001638 eV
added-field ion interaction 6.321289 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99239E+00 rms(broyden)= 0.99237E+00
rms(prec ) = 0.11840E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6941
1.8726 1.8726 1.0153 0.6767 0.6767 0.6660 0.3647 0.3647 0.1276 0.2652
0.2341 0.1928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.97187610
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401538.98051685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.71835264
PAW double counting = 62672.52573119 -61051.16347705
entropy T*S EENTRO = -0.00330467
eigenvalues EBANDS = -2399.53989898
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.04957929 eV
energy without entropy = -387.04627462 energy(sigma->0) = -387.04847773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10814
total energy-change (2. order) :-0.3886564E+01 (-0.1089328E+00)
number of electron 674.0000008 magnetization 44.1557178
augmentation part 200.1791661 magnetization 29.4166538
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.266841 electrons x Angstroem
Tr[quadrupol] -14419.747609
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002083 eV
added-field ion interaction 6.331375 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71380E+00 rms(broyden)= 0.71378E+00
rms(prec ) = 0.82697E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6967
1.9969 1.9969 1.0539 0.6643 0.6643 0.6870 0.3777 0.3777 0.4136 0.1276
0.2525 0.2525 0.1924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.98151734
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401556.58779055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.88681326
PAW double counting = 62702.77204869 -61081.53161544
entropy T*S EENTRO = -0.00416579
eigenvalues EBANDS = -2382.87460920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.93614338 eV
energy without entropy = -390.93197759 energy(sigma->0) = -390.93475478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10640
total energy-change (2. order) :-0.3137933E+01 (-0.6602015E-01)
number of electron 674.0000008 magnetization 40.7335231
augmentation part 200.2879309 magnetization 26.7594076
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.353785 electrons x Angstroem
Tr[quadrupol] -14419.080256
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003662 eV
added-field ion interaction 16.838797 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66459E+00 rms(broyden)= 0.66458E+00
rms(prec ) = 0.77725E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7311
2.2932 2.0504 0.9837 0.9837 0.7125 0.7125 0.5864 0.3727 0.3727 0.1276
0.3543 0.2568 0.2351 0.1943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.48736028
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401530.00847115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.54396587
PAW double counting = 62687.89765405 -61067.06449477
entropy T*S EENTRO = -0.01112944
eigenvalues EBANDS = -2420.34061985
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.07407668 eV
energy without entropy = -394.06294725 energy(sigma->0) = -394.07036687
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11800
total energy-change (2. order) :-0.4177878E+01 (-0.1544974E+00)
number of electron 674.0000008 magnetization 38.7263548
augmentation part 200.4851956 magnetization 26.3155960
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.504800 electrons x Angstroem
Tr[quadrupol] -14417.401180
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007455 eV
added-field ion interaction 25.532655 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76323E+00 rms(broyden)= 0.76322E+00
rms(prec ) = 0.89034E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7296
2.4339 1.9876 1.0947 1.0947 0.7234 0.7234 0.5240 0.5240 0.3672 0.3672
0.1276 0.2945 0.2445 0.2445 0.1922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.17742508
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401475.60401576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.78388077
PAW double counting = 62600.33661876 -60979.62712036
entropy T*S EENTRO = -0.01650090
eigenvalues EBANDS = -2484.72390063
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.25195472 eV
energy without entropy = -398.23545382 energy(sigma->0) = -398.24645442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11014
total energy-change (2. order) :-0.1751968E+01 (-0.5719507E-01)
number of electron 674.0000008 magnetization 36.4430660
augmentation part 200.4968574 magnetization 24.8459791
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.566288 electrons x Angstroem
Tr[quadrupol] -14416.918798
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009382 eV
added-field ion interaction 30.332270 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78082E+00 rms(broyden)= 0.78081E+00
rms(prec ) = 0.91763E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7403
2.5236 2.0551 1.2343 1.2343 0.6935 0.6935 0.6355 0.6355 0.3685 0.3685
0.1276 0.3405 0.2565 0.2565 0.1935 0.2278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.97511390
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401458.08891399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.74667709
PAW double counting = 62555.09396835 -60934.24783729
entropy T*S EENTRO = -0.01749841
eigenvalues EBANDS = -2507.88709058
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.00392261 eV
energy without entropy = -399.98642420 energy(sigma->0) = -399.99808980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11311
total energy-change (2. order) :-0.1925934E+01 (-0.5453543E-01)
number of electron 674.0000008 magnetization 31.5552262
augmentation part 200.4557746 magnetization 20.8005154
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.605307 electrons x Angstroem
Tr[quadrupol] -14416.723280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010719 eV
added-field ion interaction 32.422289 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76464E+00 rms(broyden)= 0.76463E+00
rms(prec ) = 0.90371E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8359
3.6252 2.2483 1.4476 1.4476 0.6859 0.6859 0.7110 0.7110 0.5760 0.3704
0.3704 0.1276 0.3149 0.2550 0.2374 0.1928 0.2041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.06379573
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401450.25185376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.42738143
PAW double counting = 62506.64819317 -60885.56430050
entropy T*S EENTRO = -0.01497211
eigenvalues EBANDS = -2518.65975866
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.92985638 eV
energy without entropy = -401.91488427 energy(sigma->0) = -401.92486568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12666
total energy-change (2. order) :-0.3450127E+01 (-0.1577890E+00)
number of electron 674.0000008 magnetization 25.9472037
augmentation part 200.2964757 magnetization 17.2347991
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.611360 electrons x Angstroem
Tr[quadrupol] -14416.967554
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010934 eV
added-field ion interaction 29.098348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73110E+00 rms(broyden)= 0.73110E+00
rms(prec ) = 0.84433E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9035
4.9861 2.3885 1.5134 1.5134 0.6947 0.6947 0.7285 0.7285 0.6389 0.3696
0.3696 0.3500 0.1276 0.2837 0.2546 0.2384 0.1917 0.1917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.73963892
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401451.61618077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.95221722
PAW double counting = 62399.98993839 -60778.37322039
entropy T*S EENTRO = -0.02466819
eigenvalues EBANDS = -2515.46936678
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.37998328 eV
energy without entropy = -405.35531509 energy(sigma->0) = -405.37176055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12752
total energy-change (2. order) :-0.3066114E+01 (-0.1445260E+00)
number of electron 674.0000008 magnetization 25.0435198
augmentation part 200.2000009 magnetization 18.8308919
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.537972 electrons x Angstroem
Tr[quadrupol] -14417.937491
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008467 eV
added-field ion interaction 24.000281 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64030E+00 rms(broyden)= 0.64029E+00
rms(prec ) = 0.69641E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8590
5.0079 2.3951 1.5166 1.5166 0.6949 0.6949 0.7299 0.7299 0.6341 0.3696
0.3696 0.3485 0.1276 0.2813 0.2546 0.2385 0.1913 0.1913 0.0280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.64403929
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401458.27681459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.53155777
PAW double counting = 62251.92870734 -60629.63506689
entropy T*S EENTRO = -0.02905848
eigenvalues EBANDS = -2505.03111982
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.44609705 eV
energy without entropy = -408.41703857 energy(sigma->0) = -408.43641089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10556
total energy-change (2. order) :-0.7129303E+00 (-0.5708077E-02)
number of electron 674.0000008 magnetization 25.2643762
augmentation part 200.1752814 magnetization 19.4822496
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.523335 electrons x Angstroem
Tr[quadrupol] -14419.234261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008012 eV
added-field ion interaction 43.645898 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60970E+00 rms(broyden)= 0.60970E+00
rms(prec ) = 0.65573E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8407
4.9705 2.3799 1.5064 1.5064 0.6951 0.6951 0.7269 0.7269 0.6431 0.3565
0.3695 0.3695 0.3607 0.1276 0.2829 0.2549 0.2407 0.1922 0.2042 0.2042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.29011096
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401461.26373985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.88331260
PAW double counting = 62229.94936544 -60607.55210310
entropy T*S EENTRO = -0.02860310
eigenvalues EBANDS = -2521.85902861
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.15902734 eV
energy without entropy = -409.13042424 energy(sigma->0) = -409.14949297
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10893
total energy-change (2. order) : 0.2201145E-01 (-0.1066058E-02)
number of electron 674.0000008 magnetization 25.7031405
augmentation part 200.1794041 magnetization 19.8015297
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.546707 electrons x Angstroem
Tr[quadrupol] -14419.812301
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008744 eV
added-field ion interaction 55.382204 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59892E+00 rms(broyden)= 0.59892E+00
rms(prec ) = 0.64031E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8440
4.8769 2.3458 1.4835 1.4835 1.0855 0.6961 0.6961 0.7334 0.7334 0.6337
0.3694 0.3694 0.1276 0.3623 0.3161 0.3161 0.2532 0.2354 0.2246 0.1918
0.1904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.02568530
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401460.19397997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.88575651
PAW double counting = 62233.34015423 -60610.95556207
entropy T*S EENTRO = -0.02945552
eigenvalues EBANDS = -2534.63127268
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.13701589 eV
energy without entropy = -409.10756037 energy(sigma->0) = -409.12719738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10212
total energy-change (2. order) : 0.9838627E-01 (-0.4643055E-03)
number of electron 674.0000008 magnetization 27.4347991
augmentation part 200.1872342 magnetization 21.3032917
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.535087 electrons x Angstroem
Tr[quadrupol] -14418.752904
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008376 eV
added-field ion interaction 38.240077 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61629E+00 rms(broyden)= 0.61629E+00
rms(prec ) = 0.66893E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8770
4.8613 2.1995 2.3190 1.4676 1.4676 0.6996 0.6996 0.7403 0.7403 0.5602
0.5025 0.5025 0.3705 0.3705 0.1276 0.3278 0.2797 0.2537 0.2382 0.1925
0.1925 0.1803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.88392607
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401457.67945221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.97517555
PAW double counting = 62239.21790926 -60616.84832877
entropy T*S EENTRO = -0.02948418
eigenvalues EBANDS = -2519.98003367
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.03862962 eV
energy without entropy = -409.00914544 energy(sigma->0) = -409.02880156
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12396
total energy-change (2. order) : 0.5405798E+00 (-0.3730097E-02)
number of electron 674.0000008 magnetization 32.5828454
augmentation part 200.2064666 magnetization 25.4911399
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.596247 electrons x Angstroem
Tr[quadrupol] -14417.702392
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010401 eV
added-field ion interaction 33.715946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59905E+00 rms(broyden)= 0.59905E+00
rms(prec ) = 0.64612E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9754
4.9078 4.5634 2.3167 1.4382 1.4382 0.7006 0.7006 0.7911 0.7911 0.6861
0.6861 0.5848 0.3699 0.3699 0.3545 0.1276 0.2998 0.2590 0.2505 0.2378
0.1931 0.1931 0.1739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.35777058
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401448.59718062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.50006351
PAW double counting = 62262.89121311 -60640.58087799
entropy T*S EENTRO = -0.02878876
eigenvalues EBANDS = -2524.46190797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.49804981 eV
energy without entropy = -408.46926106 energy(sigma->0) = -408.48845356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15883
total energy-change (2. order) : 0.2987056E+00 (-0.2144853E-01)
number of electron 674.0000008 magnetization 34.9530007
augmentation part 200.2333501 magnetization 25.3896678
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.798737 electrons x Angstroem
Tr[quadrupol] -14415.491731
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018664 eV
added-field ion interaction 30.867380 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52488E+00 rms(broyden)= 0.52486E+00
rms(prec ) = 0.53524E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9658
5.2099 4.8231 2.3290 1.4370 1.4370 0.7003 0.7003 0.7914 0.7914 0.6948
0.6948 0.5816 0.3699 0.3699 0.3537 0.1276 0.2952 0.2620 0.2479 0.2376
0.1926 0.1952 0.1752 0.1626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.50094093
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401420.42824866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.22142668
PAW double counting = 62297.38043192 -60675.01023194
entropy T*S EENTRO = -0.00948985
eigenvalues EBANDS = -2550.27583157
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.19934417 eV
energy without entropy = -408.18985432 energy(sigma->0) = -408.19618088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12900
total energy-change (2. order) :-0.5043135E+00 (-0.3369454E-02)
number of electron 674.0000008 magnetization 25.7925589
augmentation part 200.2374379 magnetization 15.6512701
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.858516 electrons x Angstroem
Tr[quadrupol] -14414.359142
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021563 eV
added-field ion interaction 25.493110 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59779E+00 rms(broyden)= 0.59779E+00
rms(prec ) = 0.60595E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9371
6.0460 2.1870 1.9864 1.9864 1.4040 1.4040 0.9337 0.9337 0.6981 0.6981
0.6770 0.6770 0.5760 0.3699 0.3699 0.4125 0.1276 0.3298 0.3079 0.2379
0.2525 0.2525 0.1929 0.1929 0.1737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.12377237
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401405.42180966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.88903826
PAW double counting = 62313.72938172 -60691.35869836
entropy T*S EENTRO = -0.00615110
eigenvalues EBANDS = -2560.08084925
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.70365769 eV
energy without entropy = -408.69750659 energy(sigma->0) = -408.70160733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16668
total energy-change (2. order) :-0.2511248E+01 (-0.5263926E-01)
number of electron 674.0000008 magnetization 18.1680385
augmentation part 200.1402249 magnetization 11.4577098
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.567739 electrons x Angstroem
Tr[quadrupol] -14418.696049
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009430 eV
added-field ion interaction 18.552588 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56924E+00 rms(broyden)= 0.56922E+00
rms(prec ) = 0.61488E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0172
7.6995 2.4110 2.4110 2.1263 1.4336 1.4336 1.0391 1.0391 0.6972 0.6972
0.6869 0.6869 0.5193 0.5193 0.3699 0.3699 0.1276 0.3434 0.3076 0.2557
0.2557 0.2375 0.2202 0.1930 0.1930 0.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.19538395
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401470.99414961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.23451673
PAW double counting = 62243.43997960 -60620.98398961
entropy T*S EENTRO = -0.03199871
eigenvalues EBANDS = -2487.49630628
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.21490561 eV
energy without entropy = -411.18290690 energy(sigma->0) = -411.20423937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16579
total energy-change (2. order) :-0.1722272E+01 (-0.4485964E-01)
number of electron 674.0000008 magnetization 7.0233809
augmentation part 200.0363023 magnetization 3.7328602
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.249732 electrons x Angstroem
Tr[quadrupol] -14421.977553
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001825 eV
added-field ion interaction 3.690103 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62452E+00 rms(broyden)= 0.62450E+00
rms(prec ) = 0.66909E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1273
10.8348 2.5897 2.5897 2.1752 1.4608 1.4608 1.1059 1.1059 0.6968 0.6968
0.6770 0.6770 0.5161 0.3700 0.3700 0.4259 0.4259 0.1276 0.3507 0.3017
0.2552 0.2385 0.2460 0.1929 0.1929 0.1742 0.1799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.34050399
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401522.81448088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.63043747
PAW double counting = 62169.57498499 -60546.96551611
entropy T*S EENTRO = -0.00509259
eigenvalues EBANDS = -2421.11967310
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.93717791 eV
energy without entropy = -412.93208532 energy(sigma->0) = -412.93548038
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16888
total energy-change (2. order) :-0.1074633E+01 (-0.5225720E-01)
number of electron 674.0000008 magnetization 2.7814739
augmentation part 200.0164808 magnetization 1.6436192
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.081669 electrons x Angstroem
Tr[quadrupol] -14426.824127
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000195 eV
added-field ion interaction -4.618133 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46116E+00 rms(broyden)= 0.46114E+00
rms(prec ) = 0.56095E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1622
12.7176 2.4873 2.4873 2.1841 1.5166 1.5166 1.0436 1.0436 0.6963 0.6963
0.6200 0.6200 0.6357 0.4985 0.4985 0.3700 0.3700 0.1276 0.3465 0.3101
0.2671 0.2372 0.2554 0.2554 0.1930 0.1930 0.1732 0.1822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.03389776
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401582.03023004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.73731967
PAW double counting = 62039.22871559 -60416.29949577
entropy T*S EENTRO = 0.01104408
eigenvalues EBANDS = -2354.11472042
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.01181081 eV
energy without entropy = -414.02285489 energy(sigma->0) = -414.01549217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14892
total energy-change (2. order) :-0.4838189E+00 (-0.1248128E-01)
number of electron 674.0000008 magnetization 3.6425186
augmentation part 200.0305255 magnetization 3.4793105
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.214999 electrons x Angstroem
Tr[quadrupol] -14428.120524
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001352 eV
added-field ion interaction -16.006416 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50276E+00 rms(broyden)= 0.50275E+00
rms(prec ) = 0.62174E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1701
13.0503 2.4896 2.4896 2.0617 1.6288 1.6288 0.9510 0.9510 0.8530 0.8530
0.6980 0.6980 0.6791 0.5270 0.5270 0.5298 0.3700 0.3700 0.1276 0.3582
0.3069 0.3069 0.2544 0.2380 0.2490 0.1929 0.1929 0.1735 0.1782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.64445672
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401601.29597291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.36634339
PAW double counting = 62013.64114734 -60390.80331180
entropy T*S EENTRO = 0.00676577
eigenvalues EBANDS = -2323.47671656
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.49562973 eV
energy without entropy = -414.50239550 energy(sigma->0) = -414.49788498
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13506
total energy-change (2. order) :-0.2152266E-01 (-0.4514700E-02)
number of electron 674.0000008 magnetization 3.0126394
augmentation part 200.0308128 magnetization 2.7504122
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.243230 electrons x Angstroem
Tr[quadrupol] -14427.659868
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001731 eV
added-field ion interaction -19.559619 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39829E+00 rms(broyden)= 0.39828E+00
rms(prec ) = 0.47814E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2542
15.6356 2.5752 2.5752 1.7618 1.7618 1.7580 1.0941 1.0941 0.9902 0.9902
0.6975 0.6975 0.6151 0.6151 0.4988 0.4988 0.4827 0.3700 0.3700 0.1276
0.3539 0.3052 0.2778 0.2378 0.2534 0.2504 0.1930 0.1930 0.1734 0.1778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.09087592
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401591.27333937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.22096121
PAW double counting = 62073.69886095 -60451.30324478
entropy T*S EENTRO = 0.00593578
eigenvalues EBANDS = -2329.37886043
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.51715239 eV
energy without entropy = -414.52308816 energy(sigma->0) = -414.51913098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14216
total energy-change (2. order) :-0.5723219E+00 (-0.6613581E-02)
number of electron 674.0000008 magnetization 1.0552956
augmentation part 200.0652906 magnetization 0.9032037
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.286727 electrons x Angstroem
Tr[quadrupol] -14427.506836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002405 eV
added-field ion interaction -23.912957 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36461E+00 rms(broyden)= 0.36460E+00
rms(prec ) = 0.41908E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3148
18.1168 2.5188 2.5188 2.0192 2.0192 1.5089 1.2570 1.2570 0.8961 0.8961
0.6973 0.6973 0.6184 0.6184 0.5558 0.5323 0.5323 0.3700 0.3700 0.3538
0.1276 0.3076 0.2881 0.2533 0.2501 0.2377 0.1930 0.1930 0.2047 0.1734
0.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.73686327
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401579.32067263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.47175581
PAW double counting = 62112.92009045 -60491.03418895
entropy T*S EENTRO = 0.00624429
eigenvalues EBANDS = -2336.29122485
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.08947429 eV
energy without entropy = -415.09571858 energy(sigma->0) = -415.09155572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13318
total energy-change (2. order) :-0.2142906E+00 (-0.4289818E-02)
number of electron 674.0000008 magnetization -0.5385202
augmentation part 200.0971389 magnetization -0.2924362
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.334645 electrons x Angstroem
Tr[quadrupol] -14427.779959
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003276 eV
added-field ion interaction -28.907720 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29666E+00 rms(broyden)= 0.29666E+00
rms(prec ) = 0.34275E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3802
20.7552 2.3546 2.3546 2.1695 2.1695 1.5911 1.3618 1.3618 0.8603 0.8603
0.6971 0.6971 0.7106 0.7106 0.6518 0.5093 0.5093 0.3700 0.3700 0.1276
0.3653 0.3653 0.3033 0.2900 0.2380 0.2543 0.2491 0.1930 0.1930 0.1786
0.1735 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.74122970
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401575.72137588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.09133018
PAW double counting = 62114.04319484 -60492.42502651
entropy T*S EENTRO = 0.00595900
eigenvalues EBANDS = -2334.46073454
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.30376488 eV
energy without entropy = -415.30972389 energy(sigma->0) = -415.30575122
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12081
total energy-change (2. order) :-0.1826555E+00 (-0.2137476E-02)
number of electron 674.0000008 magnetization -0.5014333
augmentation part 200.1050008 magnetization 0.0099378
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.376322 electrons x Angstroem
Tr[quadrupol] -14428.051886
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004143 eV
added-field ion interaction -32.507890 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25658E+00 rms(broyden)= 0.25658E+00
rms(prec ) = 0.29268E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3911
21.8261 2.3010 2.3010 2.2660 2.2660 1.6478 1.4074 1.4074 0.8756 0.8756
0.6972 0.6972 0.7368 0.7368 0.6661 0.4905 0.4905 0.3700 0.3700 0.3922
0.3922 0.1276 0.3455 0.3058 0.2687 0.2378 0.2534 0.2500 0.1930 0.1930
0.1778 0.1734 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.14019272
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401574.75812522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.78901610
PAW double counting = 62115.22430161 -60493.75335695
entropy T*S EENTRO = 0.00727936
eigenvalues EBANDS = -2331.55738633
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.48642037 eV
energy without entropy = -415.49369973 energy(sigma->0) = -415.48884683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10498
total energy-change (2. order) :-0.2406117E+00 (-0.5480712E-03)
number of electron 674.0000008 magnetization -0.1067208
augmentation part 200.1007787 magnetization 0.3684262
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.385534 electrons x Angstroem
Tr[quadrupol] -14427.963420
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004348 eV
added-field ion interaction -32.153348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21862E+00 rms(broyden)= 0.21862E+00
rms(prec ) = 0.24545E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3905
22.3336 2.3241 2.3241 2.2281 2.2281 1.7163 1.4427 1.4427 0.9080 0.9080
0.6975 0.6975 0.7867 0.7867 0.6046 0.5458 0.5458 0.5186 0.5186 0.3700
0.3700 0.3521 0.1276 0.3071 0.2825 0.2380 0.2625 0.2553 0.2496 0.1930
0.1930 0.1734 0.1782 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.49452910
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401569.70913294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.48355522
PAW double counting = 62131.09457064 -60509.73679835
entropy T*S EENTRO = 0.00709581
eigenvalues EBANDS = -2336.78250991
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.72703211 eV
energy without entropy = -415.73412792 energy(sigma->0) = -415.72939738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10508
total energy-change (2. order) :-0.2565117E+00 (-0.4737398E-03)
number of electron 674.0000008 magnetization 0.1164815
augmentation part 200.1086608 magnetization 0.5053504
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.373427 electrons x Angstroem
Tr[quadrupol] -14427.669371
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004080 eV
added-field ion interaction -30.029494 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19811E+00 rms(broyden)= 0.19811E+00
rms(prec ) = 0.22759E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3907
22.7737 2.3381 2.3381 2.1090 2.1090 1.9528 1.4841 1.4841 0.9667 0.9667
0.9295 0.9295 0.6975 0.6975 0.6364 0.6364 0.5877 0.5109 0.5109 0.3700
0.3700 0.1276 0.3506 0.3222 0.3005 0.2907 0.2547 0.2490 0.2375 0.2413
0.1930 0.1930 0.1734 0.1780 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.61865186
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401559.00726590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.15612770
PAW double counting = 62142.00393058 -60520.72248195
entropy T*S EENTRO = 0.00591423
eigenvalues EBANDS = -2349.46007861
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.98354377 eV
energy without entropy = -415.98945800 energy(sigma->0) = -415.98551518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11176
total energy-change (2. order) :-0.1500839E+00 (-0.7314947E-03)
number of electron 674.0000008 magnetization 0.2614814
augmentation part 200.1243517 magnetization 0.5756451
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.350825 electrons x Angstroem
Tr[quadrupol] -14427.233323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003601 eV
added-field ion interaction -27.165222 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18730E+00 rms(broyden)= 0.18729E+00
rms(prec ) = 0.22250E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3694
22.7820 2.3405 2.3405 2.1279 2.1279 2.0959 1.4672 1.4672 1.0707 1.0707
0.8976 0.8976 0.6974 0.6974 0.6574 0.6574 0.6141 0.5050 0.5050 0.3700
0.3700 0.3580 0.3580 0.1276 0.3039 0.2979 0.2590 0.2516 0.2516 0.2378
0.1930 0.1930 0.1909 0.1782 0.1734 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.48340265
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401542.74721434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.89487481
PAW double counting = 62150.00571590 -60528.80735151
entropy T*S EENTRO = 0.00526283
eigenvalues EBANDS = -2368.38997630
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.13362763 eV
energy without entropy = -416.13889046 energy(sigma->0) = -416.13538191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10685
total energy-change (2. order) :-0.3342379E-01 (-0.4221821E-03)
number of electron 674.0000008 magnetization 0.6040742
augmentation part 200.1341139 magnetization 0.8601263
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.332325 electrons x Angstroem
Tr[quadrupol] -14426.871979
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003231 eV
added-field ion interaction -24.741167 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16095E+00 rms(broyden)= 0.16094E+00
rms(prec ) = 0.19253E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3460
22.5744 2.3419 2.3419 2.2778 2.2778 2.0419 1.4655 1.4655 1.0930 1.0930
0.8918 0.8918 0.6973 0.6973 0.6846 0.6846 0.6470 0.4969 0.4969 0.3700
0.3700 0.3858 0.3858 0.3519 0.1276 0.3060 0.2772 0.2380 0.2537 0.2493
0.2493 0.1929 0.1929 0.1782 0.1735 0.1659 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.90782722
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401530.71850665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.78556428
PAW double counting = 62154.87262727 -60533.72133084
entropy T*S EENTRO = 0.00430828
eigenvalues EBANDS = -2382.71919931
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.16705142 eV
energy without entropy = -416.17135971 energy(sigma->0) = -416.16848752
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10878
total energy-change (2. order) :-0.8436899E-01 (-0.4261523E-03)
number of electron 674.0000008 magnetization 1.4624025
augmentation part 200.1436175 magnetization 1.6133260
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.306226 electrons x Angstroem
Tr[quadrupol] -14426.365951
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002743 eV
added-field ion interaction -20.970802 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12046E+00 rms(broyden)= 0.12046E+00
rms(prec ) = 0.13825E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3406
22.1133 2.3390 2.3390 2.4342 2.4342 2.3496 1.5688 1.5688 1.1448 1.1448
0.8865 0.8865 0.6972 0.6972 0.7448 0.7448 0.6397 0.5348 0.5348 0.4891
0.4891 0.3700 0.3700 0.3520 0.1276 0.3073 0.2898 0.2898 0.2535 0.2508
0.2379 0.2431 0.1930 0.1930 0.1781 0.1734 0.1672 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.67868053
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401515.09137597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.62544175
PAW double counting = 62163.30044551 -60542.20287617
entropy T*S EENTRO = 0.00312029
eigenvalues EBANDS = -2401.98651469
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25142041 eV
energy without entropy = -416.25454070 energy(sigma->0) = -416.25246051
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13097
total energy-change (2. order) :-0.1879272E+00 (-0.1805628E-02)
number of electron 674.0000008 magnetization 1.6603972
augmentation part 200.1707139 magnetization 1.5430380
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.208663 electrons x Angstroem
Tr[quadrupol] -14424.821030
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001274 eV
added-field ion interaction -9.931552 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66907E-01 rms(broyden)= 0.66903E-01
rms(prec ) = 0.69124E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3534
21.9573 3.5741 2.3362 2.3362 2.3619 2.3619 1.6162 1.6162 1.2548 1.2548
0.8853 0.8853 0.6973 0.6973 0.7770 0.7770 0.6683 0.6683 0.5160 0.4998
0.4998 0.3700 0.3700 0.3756 0.3544 0.1276 0.3104 0.3018 0.2776 0.2541
0.2494 0.2379 0.2428 0.1930 0.1930 0.1781 0.1734 0.1672 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.71939973
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401471.44092462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.27296326
PAW double counting = 62179.38490960 -60558.36581623
entropy T*S EENTRO = 0.00160423
eigenvalues EBANDS = -2456.43314191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43934761 eV
energy without entropy = -416.44095184 energy(sigma->0) = -416.43988235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12685
total energy-change (2. order) :-0.1908972E+00 (-0.1298615E-02)
number of electron 674.0000008 magnetization 1.3622336
augmentation part 200.2053782 magnetization 1.1259979
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.099884 electrons x Angstroem
Tr[quadrupol] -14423.171899
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000292 eV
added-field ion interaction -4.456087 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58656E-01 rms(broyden)= 0.58651E-01
rms(prec ) = 0.59901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3603
22.2029 4.1737 2.3463 2.3463 2.3344 1.8778 1.8778 1.8361 1.3449 1.3449
0.8779 0.8779 0.6973 0.6973 0.8306 0.8306 0.6999 0.6999 0.5081 0.5081
0.5052 0.5052 0.3700 0.3700 0.1276 0.3471 0.3471 0.3064 0.2951 0.2735
0.2538 0.2499 0.2380 0.2418 0.1930 0.1930 0.1781 0.1734 0.1672 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.19584633
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401430.06105621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.94542544
PAW double counting = 62185.77744318 -60564.80556623
entropy T*S EENTRO = 0.00176823
eigenvalues EBANDS = -2503.10576391
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63024484 eV
energy without entropy = -416.63201308 energy(sigma->0) = -416.63083425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11140
total energy-change (2. order) :-0.8106428E-01 (-0.3818345E-03)
number of electron 674.0000008 magnetization 0.9757544
augmentation part 200.2203913 magnetization 0.7708014
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.054914 electrons x Angstroem
Tr[quadrupol] -14422.426011
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000088 eV
added-field ion interaction -2.122181 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47110E-01 rms(broyden)= 0.47108E-01
rms(prec ) = 0.48135E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3779
22.4233 4.8379 2.8115 2.3552 2.3552 2.1230 2.1230 1.3404 1.3404 1.2650
0.9372 0.9372 0.8743 0.8743 0.6973 0.6973 0.7259 0.7259 0.5837 0.5837
0.5059 0.5059 0.3700 0.3700 0.4060 0.1276 0.3504 0.3249 0.3060 0.2901
0.2719 0.2540 0.2499 0.2379 0.2417 0.1930 0.1930 0.1781 0.1734 0.1672
0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.52995571
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401412.00383343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81850953
PAW double counting = 62190.43919424 -60569.52285143
entropy T*S EENTRO = 0.00153979
eigenvalues EBANDS = -2523.39548185
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71130912 eV
energy without entropy = -416.71284891 energy(sigma->0) = -416.71182238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11243
total energy-change (2. order) :-0.5792950E-01 (-0.3846324E-03)
number of electron 674.0000008 magnetization 0.6751083
augmentation part 200.2309239 magnetization 0.5346512
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.018399 electrons x Angstroem
Tr[quadrupol] -14421.719162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction -0.491440 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42024E-01 rms(broyden)= 0.42022E-01
rms(prec ) = 0.45636E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4031
22.6228 6.0734 2.7463 2.3583 2.3583 2.2377 2.2377 1.3792 1.3792 1.2263
1.2263 0.8925 0.8925 0.6973 0.6973 0.7523 0.7523 0.7684 0.6759 0.6759
0.5033 0.5033 0.3700 0.3700 0.4646 0.1276 0.3604 0.3604 0.3124 0.3029
0.2855 0.2675 0.2540 0.2497 0.2380 0.2415 0.1930 0.1930 0.1781 0.1734
0.1672 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.16077512
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401396.42956063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73473076
PAW double counting = 62199.95223244 -60579.11845608
entropy T*S EENTRO = 0.00124769
eigenvalues EBANDS = -2540.49186625
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76923862 eV
energy without entropy = -416.77048631 energy(sigma->0) = -416.76965452
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11824
total energy-change (2. order) :-0.3372821E-01 (-0.4784882E-03)
number of electron 674.0000008 magnetization 0.4495969
augmentation part 200.2377383 magnetization 0.3551044
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.026604 electrons x Angstroem
Tr[quadrupol] -14420.802370
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction 0.551868 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42305E-01 rms(broyden)= 0.42304E-01
rms(prec ) = 0.46332E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4161
22.7985 6.9550 2.6801 2.3582 2.3582 2.3224 2.3224 1.4338 1.4338 1.2894
1.2894 0.8997 0.8997 0.6973 0.6973 0.8509 0.8509 0.7063 0.7063 0.6560
0.5069 0.5069 0.3700 0.3700 0.4840 0.4158 0.1276 0.3478 0.3478 0.3038
0.3038 0.2824 0.2656 0.2540 0.2499 0.2380 0.2415 0.1930 0.1930 0.1781
0.1734 0.1672 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.20407246
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401377.58961662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.66998300
PAW double counting = 62211.10190785 -60590.34064624
entropy T*S EENTRO = 0.00100356
eigenvalues EBANDS = -2560.27132916
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80296683 eV
energy without entropy = -416.80397039 energy(sigma->0) = -416.80330135
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11469
total energy-change (2. order) :-0.5844130E-01 (-0.3348641E-03)
number of electron 674.0000008 magnetization 0.1842936
augmentation part 200.2421648 magnetization 0.1279896
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.053311 electrons x Angstroem
Tr[quadrupol] -14420.203879
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000083 eV
added-field ion interaction 3.650811 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34835E-01 rms(broyden)= 0.34834E-01
rms(prec ) = 0.36996E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4424
22.9634 8.0092 2.8278 2.3588 2.3588 2.3634 2.3634 1.4358 1.4358 1.4336
1.4336 1.0249 1.0249 0.8928 0.8928 0.6973 0.6973 0.7138 0.7138 0.6258
0.5474 0.5474 0.5074 0.5074 0.3700 0.3700 0.3764 0.3551 0.1276 0.3117
0.3087 0.2898 0.2732 0.2500 0.2531 0.2531 0.2380 0.2413 0.1930 0.1930
0.1781 0.1734 0.1672 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.30295347
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401364.33575978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.59812215
PAW double counting = 62214.24119259 -60593.48909706
entropy T*S EENTRO = 0.00084074
eigenvalues EBANDS = -2576.60131857
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.86140813 eV
energy without entropy = -416.86224887 energy(sigma->0) = -416.86168837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12006
total energy-change (2. order) :-0.8868710E-01 (-0.4802395E-03)
number of electron 674.0000008 magnetization -0.1393852
augmentation part 200.2389468 magnetization -0.1516113
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.083609 electrons x Angstroem
Tr[quadrupol] -14419.601144
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000205 eV
added-field ion interaction 3.730023 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27906E-01 rms(broyden)= 0.27905E-01
rms(prec ) = 0.31721E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4384
23.5345 5.7697 2.8474 2.2917 2.2917 2.0433 2.0433 1.8398 1.2996 1.2996
0.8672 0.8672 0.8327 0.8327 0.7451 0.7451 0.5620 0.5620 0.5157 0.5157
0.4941 0.1136 0.3391 0.3391 0.3733 0.3445 0.1646 0.1671 0.1752 0.1762
0.1924 0.1939 0.3095 0.2935 0.3019 0.2719 0.2507 0.2466 0.2431 0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.38204350
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401354.95644263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51861438
PAW double counting = 62213.46262192 -60592.68553098
entropy T*S EENTRO = 0.00081991
eigenvalues EBANDS = -2586.09387965
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95009523 eV
energy without entropy = -416.95091514 energy(sigma->0) = -416.95036853
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11816
total energy-change (2. order) :-0.1587415E-01 (-0.3219149E-03)
number of electron 674.0000008 magnetization 0.1334038
augmentation part 200.2236284 magnetization 0.2002590
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.041529 electrons x Angstroem
Tr[quadrupol] -14419.976990
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction 1.480978 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19748E-01 rms(broyden)= 0.19745E-01
rms(prec ) = 0.22082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4641
23.1057 7.7592 2.7967 2.3287 2.3287 2.1531 2.1531 1.7958 1.3596 1.3596
0.8701 0.8701 0.8842 0.8842 0.7672 0.7672 0.6146 0.5586 0.5586 0.5118
0.5118 0.1171 0.3355 0.3355 0.3824 0.3478 0.3478 0.1671 0.1647 0.1768
0.1737 0.1927 0.1937 0.3100 0.2942 0.2989 0.2712 0.2509 0.2461 0.2430
0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.13315256
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401366.54834733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55782127
PAW double counting = 62201.06587230 -60580.18930063
entropy T*S EENTRO = 0.00132961
eigenvalues EBANDS = -2572.40815548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96596938 eV
energy without entropy = -416.96729899 energy(sigma->0) = -416.96641258
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11417
total energy-change (2. order) :-0.5799267E-01 (-0.2091560E-03)
number of electron 674.0000008 magnetization 0.1589102
augmentation part 200.2161574 magnetization 0.1558902
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.044056 electrons x Angstroem
Tr[quadrupol] -14419.692838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000057 eV
added-field ion interaction 1.439662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11040E-01 rms(broyden)= 0.11040E-01
rms(prec ) = 0.11839E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4684
23.0872 8.5027 2.3339 2.3339 2.8161 2.2244 2.2244 1.8272 1.4162 1.4162
0.8708 0.8708 0.9126 0.9126 0.7684 0.7684 0.5997 0.5997 0.5504 0.5504
0.5044 0.5044 0.1231 0.3322 0.3322 0.3818 0.3479 0.3380 0.1647 0.1671
0.1729 0.1769 0.1939 0.1927 0.3092 0.3026 0.2923 0.2716 0.2509 0.2453
0.2430 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.09183069
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401362.85163490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50658477
PAW double counting = 62200.93573887 -60580.02228564
entropy T*S EENTRO = 0.00118410
eigenvalues EBANDS = -2576.10703827
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02396205 eV
energy without entropy = -417.02514615 energy(sigma->0) = -417.02435675
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10679
total energy-change (2. order) :-0.2805639E-01 (-0.5186744E-04)
number of electron 674.0000008 magnetization 0.0790525
augmentation part 200.2145252 magnetization 0.0618246
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.040743 electrons x Angstroem
Tr[quadrupol] -14419.691408
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000049 eV
added-field ion interaction 2.790119 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90161E-02 rms(broyden)= 0.90157E-02
rms(prec ) = 0.98872E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4760
23.2031 9.1776 2.3279 2.3279 2.8478 2.2932 2.2932 1.8759 1.4857 1.4857
0.8707 0.8707 0.9701 0.9701 0.7627 0.7627 0.6926 0.6926 0.5489 0.5489
0.5114 0.5114 0.1183 0.4032 0.3332 0.3332 0.3747 0.3466 0.1646 0.1671
0.1764 0.1740 0.1938 0.1927 0.3110 0.3110 0.2941 0.2941 0.2711 0.2508
0.2452 0.2430 0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.44229611
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401362.38822136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47750189
PAW double counting = 62199.09733208 -60578.17259186
entropy T*S EENTRO = 0.00119592
eigenvalues EBANDS = -2577.93118955
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05201844 eV
energy without entropy = -417.05321436 energy(sigma->0) = -417.05241708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10930
total energy-change (2. order) :-0.3631306E-01 (-0.4942924E-04)
number of electron 674.0000008 magnetization 0.0348866
augmentation part 200.2148217 magnetization 0.0249910
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.028781 electrons x Angstroem
Tr[quadrupol] -14419.692516
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 2.486160 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94502E-02 rms(broyden)= 0.94496E-02
rms(prec ) = 0.12256E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4892
23.2236 10.1575 2.3248 2.3248 2.8183 2.3471 2.3471 1.8458 1.5291 1.5291
1.1347 1.1347 0.8709 0.8709 0.7671 0.7671 0.7659 0.7170 0.5635 0.5635
0.5467 0.5095 0.5095 0.1158 0.3329 0.3329 0.3817 0.3517 0.3517 0.1646
0.1671 0.1763 0.1744 0.1927 0.1938 0.3103 0.3018 0.2933 0.2507 0.2446
0.2432 0.2404 0.2655 0.2715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.13836130
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401362.57077352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43726091
PAW double counting = 62197.17431838 -60576.25378689
entropy T*S EENTRO = 0.00122729
eigenvalues EBANDS = -2577.43659729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08833150 eV
energy without entropy = -417.08955879 energy(sigma->0) = -417.08874059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10978
total energy-change (2. order) :-0.3522200E-01 (-0.3631004E-04)
number of electron 674.0000008 magnetization -0.0014076
augmentation part 200.2151284 magnetization -0.0061042
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.018951 electrons x Angstroem
Tr[quadrupol] -14419.690279
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction 1.750165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90856E-02 rms(broyden)= 0.90854E-02
rms(prec ) = 0.12539E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3731
19.3820 8.2798 2.3312 2.3312 2.3303 2.3303 1.7844 1.5905 1.5905 0.9361
0.9361 0.7941 0.7941 0.6789 0.6789 0.7710 0.6888 0.5441 0.5441 0.4141
0.4141 0.1193 0.3642 0.3545 0.3325 0.3325 0.3163 0.1646 0.1672 0.1775
0.1927 0.2088 0.2036 0.2957 0.2844 0.2743 0.2548 0.2425 0.2446 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.40237997
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401363.05763186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39968630
PAW double counting = 62197.27197318 -60576.36597458
entropy T*S EENTRO = 0.00119739
eigenvalues EBANDS = -2576.19684221
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12355350 eV
energy without entropy = -417.12475089 energy(sigma->0) = -417.12395263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9423
total energy-change (2. order) :-0.1233162E-01 (-0.9376790E-05)
number of electron 674.0000008 magnetization -0.0014441
augmentation part 200.2150554 magnetization 0.0030429
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.012145 electrons x Angstroem
Tr[quadrupol] -14419.726571
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 1.157873 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61739E-02 rms(broyden)= 0.61736E-02
rms(prec ) = 0.85234E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3837
19.5340 8.6694 2.3528 2.3528 2.2797 2.2797 2.2032 1.6872 1.6872 0.9662
0.9662 0.8008 0.8008 0.6783 0.6783 0.8145 0.7588 0.6052 0.5374 0.5374
0.4239 0.1136 0.3735 0.3735 0.3414 0.3414 0.1771 0.1672 0.1646 0.1938
0.1978 0.2110 0.3142 0.3142 0.2931 0.2829 0.2735 0.2498 0.2498 0.2434
0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.81009404
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401364.23410612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39059373
PAW double counting = 62198.13838862 -60577.24466130
entropy T*S EENTRO = 0.00129133
eigenvalues EBANDS = -2574.41914374
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13588511 eV
energy without entropy = -417.13717644 energy(sigma->0) = -417.13631556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9641
total energy-change (2. order) :-0.1255464E-01 (-0.1278748E-04)
number of electron 674.0000008 magnetization 0.0120263
augmentation part 200.2148761 magnetization 0.0153056
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.007302 electrons x Angstroem
Tr[quadrupol] -14419.741131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.456472 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41418E-02 rms(broyden)= 0.41414E-02
rms(prec ) = 0.51069E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3864
19.5698 9.0865 2.3585 2.3585 2.4559 2.4559 2.2954 1.7391 1.5379 1.1138
0.8609 0.8609 0.8863 0.8863 0.6800 0.6800 0.7548 0.6508 0.5399 0.5399
0.4465 0.1113 0.4155 0.3639 0.3639 0.3483 0.1646 0.1771 0.1672 0.1967
0.1940 0.2116 0.3234 0.3152 0.2958 0.2831 0.2831 0.2746 0.2425 0.2425
0.2485 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.10869569
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401365.28629818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38032052
PAW double counting = 62198.07915354 -60577.19120059
entropy T*S EENTRO = 0.00131454
eigenvalues EBANDS = -2572.66208360
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14843975 eV
energy without entropy = -417.14975429 energy(sigma->0) = -417.14887793
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9087
total energy-change (2. order) :-0.5158337E-02 (-0.8862303E-05)
number of electron 674.0000008 magnetization 0.0212588
augmentation part 200.2142575 magnetization 0.0196747
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.000783 electrons x Angstroem
Tr[quadrupol] -14419.779671
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.060638 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39753E-02 rms(broyden)= 0.39750E-02
rms(prec ) = 0.55412E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3932
19.5233 9.4737 2.3394 2.3394 2.8322 2.3581 2.3581 1.8395 1.4764 1.4764
0.9777 0.9777 0.6842 0.6842 0.7424 0.7424 0.7592 0.7592 0.6597 0.5397
0.5397 0.1107 0.4233 0.3823 0.3823 0.3523 0.3339 0.1772 0.1646 0.1672
0.1981 0.1932 0.2115 0.3149 0.2957 0.2957 0.2825 0.2825 0.2752 0.2419
0.2419 0.2486 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.59158774
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401366.63032627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37802988
PAW double counting = 62197.44672864 -60576.55834054
entropy T*S EENTRO = 0.00129620
eigenvalues EBANDS = -2570.80423206
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15359809 eV
energy without entropy = -417.15489429 energy(sigma->0) = -417.15403015
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8197
total energy-change (2. order) :-0.1722036E-02 (-0.4169496E-05)
number of electron 674.0000008 magnetization 0.0155431
augmentation part 200.2137538 magnetization 0.0111944
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.006262 electrons x Angstroem
Tr[quadrupol] -14419.825568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.503567 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28511E-02 rms(broyden)= 0.28508E-02
rms(prec ) = 0.39235E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3947
19.5268 9.6726 3.3025 2.3386 2.3386 2.3410 2.3410 1.8540 1.5903 1.5903
0.9610 0.9610 0.6839 0.6839 0.7963 0.7963 0.7678 0.7678 0.7104 0.5341
0.5341 0.4716 0.1104 0.4165 0.3751 0.3751 0.3519 0.1646 0.1672 0.1772
0.1950 0.1950 0.2070 0.3224 0.3224 0.3108 0.2934 0.2828 0.2828 0.2730
0.2408 0.2424 0.2487 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.14865733
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401367.97209102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37940052
PAW double counting = 62196.99984948 -60576.10966549
entropy T*S EENTRO = 0.00128457
eigenvalues EBANDS = -2569.02441383
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15532012 eV
energy without entropy = -417.15660469 energy(sigma->0) = -417.15574831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7146
total energy-change (2. order) :-0.6582798E-03 (-0.1764946E-05)
number of electron 674.0000008 magnetization -0.0059570
augmentation part 200.2136603 magnetization -0.0091370
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.010047 electrons x Angstroem
Tr[quadrupol] -14419.866375
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.807932 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15952E-02 rms(broyden)= 0.15948E-02
rms(prec ) = 0.21480E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2352
14.1078 6.5405 3.2616 2.0638 2.0638 2.3290 2.3290 1.5625 1.4331 1.4331
0.9720 0.9720 0.6664 0.6664 0.7848 0.6338 0.5854 0.5854 0.5649 0.4988
0.4988 0.0752 0.3914 0.3914 0.1646 0.1671 0.1775 0.1837 0.1943 0.3498
0.3201 0.3201 0.3117 0.2884 0.2732 0.2699 0.2393 0.2481 0.2481 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.84429084
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401369.00297105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38087669
PAW double counting = 62196.83318235 -60575.94311790
entropy T*S EENTRO = 0.00128606
eigenvalues EBANDS = -2567.69118371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15597840 eV
energy without entropy = -417.15726446 energy(sigma->0) = -417.15640709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6799
total energy-change (2. order) :-0.3707118E-03 (-0.1152815E-05)
number of electron 674.0000008 magnetization 0.0025195
augmentation part 200.2140125 magnetization 0.0037701
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.013426 electrons x Angstroem
Tr[quadrupol] -14419.911036
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.959467 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14681E-02 rms(broyden)= 0.14678E-02
rms(prec ) = 0.19060E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2598
14.1926 8.0201 3.2483 2.0454 2.0454 2.3543 2.3543 1.7030 1.3750 1.3750
1.0382 1.0382 0.6655 0.6655 0.8043 0.7236 0.0717 0.5763 0.5763 0.5858
0.5138 0.5138 0.4112 0.3930 0.3780 0.1671 0.1646 0.1774 0.1838 0.1945
0.3440 0.3186 0.3186 0.3099 0.2875 0.2728 0.2693 0.2370 0.2479 0.2479
0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.69275340
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401369.87298616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38161148
PAW double counting = 62196.64088769 -60575.75158723
entropy T*S EENTRO = 0.00129655
eigenvalues EBANDS = -2566.66998317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15634911 eV
energy without entropy = -417.15764566 energy(sigma->0) = -417.15678130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6603
total energy-change (2. order) :-0.4637888E-03 (-0.9547608E-06)
number of electron 674.0000008 magnetization 0.0084987
augmentation part 200.2139599 magnetization 0.0079896
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.014298 electrons x Angstroem
Tr[quadrupol] -14419.923895
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction -0.893832 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95582E-03 rms(broyden)= 0.95533E-03
rms(prec ) = 0.12125E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2745
14.1497 8.8296 3.2508 2.0292 2.0292 2.3614 2.3614 1.8704 1.5586 1.2758
1.1773 1.0480 1.0480 0.6651 0.6651 0.7631 0.5893 0.5893 0.6020 0.5164
0.5164 0.5449 0.0714 0.3920 0.3920 0.1646 0.1671 0.1773 0.1836 0.1945
0.3480 0.3201 0.3201 0.3106 0.2886 0.2261 0.2735 0.2697 0.2511 0.2511
0.2415 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.75838707
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401370.07591291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38172044
PAW double counting = 62196.72375356 -60575.83370658
entropy T*S EENTRO = 0.00129577
eigenvalues EBANDS = -2566.53400858
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15681290 eV
energy without entropy = -417.15810867 energy(sigma->0) = -417.15724483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6323
total energy-change (2. order) :-0.3290518E-03 (-0.8510215E-06)
number of electron 674.0000008 magnetization 0.0059038
augmentation part 200.2141609 magnetization 0.0040836
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.015002 electrons x Angstroem
Tr[quadrupol] -14419.937487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.848343 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63453E-03 rms(broyden)= 0.63379E-03
rms(prec ) = 0.68618E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2716
14.1630 8.9159 3.3478 2.0609 2.0609 2.3733 2.3733 2.1497 1.6798 1.3680
1.0529 1.0529 1.0762 0.6783 0.6783 0.7612 0.0718 0.6458 0.5855 0.5855
0.5217 0.5217 0.5487 0.4152 0.3861 0.3861 0.1646 0.1671 0.1773 0.1845
0.1940 0.3450 0.3199 0.3199 0.3100 0.2195 0.2886 0.2732 0.2697 0.2490
0.2490 0.2417 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.80387596
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401370.28575785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38155569
PAW double counting = 62196.69998605 -60575.80894888
entropy T*S EENTRO = 0.00130324
eigenvalues EBANDS = -2566.37081449
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15714195 eV
energy without entropy = -417.15844520 energy(sigma->0) = -417.15757637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4351
total energy-change (2. order) :-0.1186143E-03 (-0.2634179E-06)
number of electron 674.0000008 magnetization 0.0019802
augmentation part 200.2141829 magnetization 0.0005656
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.015592 electrons x Angstroem
Tr[quadrupol] -14419.949107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.835165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43643E-03 rms(broyden)= 0.43542E-03
rms(prec ) = 0.49530E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2680
14.1785 8.9456 3.3957 2.0686 2.0686 2.4068 2.4068 2.4033 1.7614 1.3796
1.0447 1.0447 0.9391 0.9391 0.6688 0.6688 0.7659 0.0713 0.5848 0.5848
0.5904 0.5145 0.5145 0.5194 0.3934 0.3934 0.1646 0.1671 0.1772 0.1829
0.1930 0.3487 0.3212 0.3212 0.3210 0.2195 0.3051 0.2889 0.2403 0.2492
0.2492 0.2454 0.2718 0.2711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.81705330
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401370.49013097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38161271
PAW double counting = 62196.65084151 -60575.75942009
entropy T*S EENTRO = 0.00129793
eigenvalues EBANDS = -2566.18017327
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15726057 eV
energy without entropy = -417.15855850 energy(sigma->0) = -417.15769321
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3898
total energy-change (2. order) :-0.6733458E-04 (-0.1323089E-06)
number of electron 674.0000008 magnetization -0.0018165
augmentation part 200.2141190 magnetization -0.0023974
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.016270 electrons x Angstroem
Tr[quadrupol] -14419.959195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -0.871489 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27140E-03 rms(broyden)= 0.26979E-03
rms(prec ) = 0.31699E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1598
11.7136 6.1347 2.8992 2.3796 2.3796 1.5882 1.5882 1.8962 1.7723 1.5247
0.9692 0.9692 0.6797 0.6797 0.8086 0.6987 0.6757 0.6081 0.0468 0.5394
0.4849 0.4849 0.3994 0.3856 0.1645 0.1672 0.1772 0.1934 0.3458 0.3333
0.2215 0.3105 0.3105 0.3010 0.2846 0.2377 0.2483 0.2459 0.2729 0.2698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.78072825
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401370.71823602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38193864
PAW double counting = 62196.62555163 -60575.73382106
entropy T*S EENTRO = 0.00129475
eigenvalues EBANDS = -2565.91644242
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15732790 eV
energy without entropy = -417.15862265 energy(sigma->0) = -417.15775949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3817
total energy-change (2. order) :-0.5371302E-04 (-0.9393857E-07)
number of electron 674.0000008 magnetization -0.0013131
augmentation part 200.2141107 magnetization -0.0010292
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.016705 electrons x Angstroem
Tr[quadrupol] -14419.965254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -0.894792 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30547E-03 rms(broyden)= 0.30405E-03
rms(prec ) = 0.39557E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1618
11.8157 6.1376 2.9634 2.4845 2.4845 1.5677 1.5677 2.0177 1.7632 1.6101
0.9944 0.9944 0.6490 0.6490 0.8380 0.7489 0.7489 0.6399 0.6399 0.0447
0.5108 0.5108 0.4576 0.3896 0.1645 0.1672 0.1772 0.1934 0.3622 0.3419
0.3286 0.2214 0.3120 0.3068 0.2867 0.2377 0.2480 0.2456 0.2696 0.2701
0.2720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.75742530
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401370.84712204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38205633
PAW double counting = 62196.59871131 -60575.70690355
entropy T*S EENTRO = 0.00129654
eigenvalues EBANDS = -2565.76450384
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15738162 eV
energy without entropy = -417.15867816 energy(sigma->0) = -417.15781380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3737
total energy-change (2. order) :-0.7084363E-04 (-0.1086906E-06)
number of electron 674.0000008 magnetization -0.0001784
augmentation part 200.2140857 magnetization 0.0001016
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.017063 electrons x Angstroem
Tr[quadrupol] -14419.966952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction -0.964844 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26193E-03 rms(broyden)= 0.26027E-03
rms(prec ) = 0.36796E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1734
11.9736 6.1288 3.0293 2.6635 2.6635 1.6039 1.6039 2.0553 1.8072 1.4440
1.4440 0.9603 0.9603 0.6602 0.6602 0.7885 0.7186 0.6433 0.6433 0.0450
0.5808 0.5135 0.5135 0.4323 0.3868 0.1645 0.1672 0.1772 0.1935 0.3464
0.3349 0.2211 0.3197 0.3119 0.2984 0.2860 0.2374 0.2455 0.2479 0.2627
0.2731 0.2698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.68737283
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401370.94798340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38217531
PAW double counting = 62196.60624780 -60575.71445163
entropy T*S EENTRO = 0.00129742
eigenvalues EBANDS = -2565.59376911
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15745246 eV
energy without entropy = -417.15874988 energy(sigma->0) = -417.15788494
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3370
total energy-change (2. order) :-0.3281346E-04 (-0.6969896E-07)
number of electron 674.0000008 magnetization 0.0005255
augmentation part 200.2140685 magnetization 0.0006024
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.017216 electrons x Angstroem
Tr[quadrupol] -14419.970598
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction -0.973500 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11087E-03 rms(broyden)= 0.10688E-03
rms(prec ) = 0.12771E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1762
12.0801 6.1316 3.2606 2.9049 2.5958 1.5731 1.5731 2.0376 1.9092 1.5082
1.5082 0.9672 0.9672 0.6657 0.6657 0.8007 0.7260 0.7260 0.0347 0.6683
0.6159 0.5082 0.5082 0.5115 0.4055 0.3812 0.1645 0.1672 0.1771 0.1914
0.3465 0.3349 0.2188 0.3197 0.3111 0.2944 0.2872 0.2373 0.2459 0.2459
0.2586 0.2731 0.2695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.67871684
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401371.03279697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38231116
PAW double counting = 62196.59228465 -60575.70033094
entropy T*S EENTRO = 0.00129843
eigenvalues EBANDS = -2565.50062677
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15748527 eV
energy without entropy = -417.15878371 energy(sigma->0) = -417.15791809
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2992
total energy-change (2. order) :-0.1218488E-04 (-0.3950020E-07)
number of electron 674.0000008 magnetization -0.0002123
augmentation part 200.2140582 magnetization -0.0003310
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.017336 electrons x Angstroem
Tr[quadrupol] -14419.970105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction -1.031993 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92620E-04 rms(broyden)= 0.87828E-04
rms(prec ) = 0.97461E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1822
12.0875 6.1606 3.5531 3.0468 2.5599 1.6312 1.6312 2.0030 2.0030 1.5637
1.3602 1.1596 0.9447 0.9447 0.6741 0.6741 0.8020 0.0283 0.7233 0.6533
0.6248 0.6080 0.5355 0.5355 0.4420 0.3866 0.1646 0.1672 0.1772 0.1909
0.3467 0.3386 0.3386 0.2185 0.3177 0.3098 0.2945 0.2868 0.2372 0.2459
0.2459 0.2577 0.2730 0.2695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.62022314
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401371.08166071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38237177
PAW double counting = 62196.56687149 -60575.67484889
entropy T*S EENTRO = 0.00129896
eigenvalues EBANDS = -2565.39341153
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15749746 eV
energy without entropy = -417.15879641 energy(sigma->0) = -417.15793044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2886
total energy-change (2. order) :-0.5573245E-05 (-0.2753091E-07)
number of electron 674.0000008 magnetization -0.0002123
augmentation part 200.2140582 magnetization -0.0003310
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.016941 electrons x Angstroem
Tr[quadrupol] -14420.000085
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -0.452513 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.19970360
Ewald energy TEWEN = 351488.47102501
-Hartree energ DENC = -401371.10913885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38235021
PAW double counting = 62196.53986925 -60575.64795696
entropy T*S EENTRO = 0.00129945
eigenvalues EBANDS = -2565.94528805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15750303 eV
energy without entropy = -417.15880248 energy(sigma->0) = -417.15793618
--------------------------------------------------------------------------------------------------------
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 -73.8894 2 -73.8880 3 -73.8923 4 -73.8834 5 -73.8859
6 -73.8685 7 -73.8864 8 -73.8835 9 -73.8764 10 -73.8832
11 -73.8874 12 -73.8872 13 -73.8740 14 -73.8839 15 -73.8836
16 -73.8693 17 -74.4105 18 -74.4010 19 -74.4111 20 -74.3978
21 -74.4054 22 -74.4004 23 -74.3993 24 -74.3861 25 -74.4059
26 -74.4097 27 -74.3982 28 -74.3910 29 -74.4194 30 -74.4149
31 -74.3827 32 -74.4156 33 -74.4041 34 -74.3816 35 -74.4332
36 -74.4028 37 -74.3932 38 -74.4015 39 -74.3989 40 -74.4004
41 -74.3966 42 -74.4062 43 -74.4003 44 -74.3954 45 -74.3916
46 -74.4024 47 -74.4026 48 -74.3922 49 -73.9563 50 -73.8619
51 -74.0935 52 -73.8727 53 -73.8665 54 -73.8938 55 -73.8746
56 -73.9066 57 -73.8679 58 -73.8744 59 -73.8902 60 -73.8958
61 -73.9048 62 -73.8723 63 -73.9123 64 -73.9036 65 -41.2047
66 -41.3955 67 -40.1129 68 -40.5087 69 -77.8671 70 -76.9013
71 -76.6683 72 -75.9418 73 -94.5917
E-fermi : -0.2277 XC(G=0): -5.1625 alpha+bet : -5.3845
Fermi energy: -0.2277250472
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.8134 1.00000
2 -22.4053 1.00000
3 -21.3997 1.00000
4 -20.6957 1.00000
5 -10.6353 1.00000
6 -10.0052 1.00000
7 -9.8424 1.00000
8 -9.3809 1.00000
9 -8.4774 1.00000
10 -8.0147 1.00000
11 -8.0053 1.00000
12 -8.0035 1.00000
13 -8.0018 1.00000
14 -7.9999 1.00000
15 -7.9963 1.00000
16 -7.7371 1.00000
17 -7.3591 1.00000
18 -7.3137 1.00000
19 -7.0832 1.00000
20 -7.0725 1.00000
21 -7.0690 1.00000
22 -6.9631 1.00000
23 -6.9310 1.00000
24 -6.9278 1.00000
25 -6.9264 1.00000
26 -6.9117 1.00000
27 -6.9094 1.00000
28 -6.9051 1.00000
29 -6.9028 1.00000
30 -6.9011 1.00000
31 -6.7685 1.00000
32 -6.5881 1.00000
33 -6.4702 1.00000
34 -6.4660 1.00000
35 -6.4639 1.00000
36 -6.4141 1.00000
37 -6.1849 1.00000
38 -6.1643 1.00000
39 -6.1620 1.00000
40 -6.1615 1.00000
41 -6.1598 1.00000
42 -6.1596 1.00000
43 -6.1580 1.00000
44 -6.1566 1.00000
45 -6.1558 1.00000
46 -6.1545 1.00000
47 -6.1524 1.00000
48 -6.1501 1.00000
49 -6.1478 1.00000
50 -6.1475 1.00000
51 -6.1448 1.00000
52 -6.0623 1.00000
53 -6.0541 1.00000
54 -6.0527 1.00000
55 -6.0184 1.00000
56 -6.0065 1.00000
57 -5.9988 1.00000
58 -5.9932 1.00000
59 -5.9928 1.00000
60 -5.9904 1.00000
61 -5.8760 1.00000
62 -5.8064 1.00000
63 -5.7996 1.00000
64 -5.7973 1.00000
65 -5.7945 1.00000
66 -5.7899 1.00000
67 -5.7102 1.00000
68 -5.6777 1.00000
69 -5.6755 1.00000
70 -5.6751 1.00000
71 -5.6715 1.00000
72 -5.6714 1.00000
73 -5.6218 1.00000
74 -5.3260 1.00000
75 -5.3245 1.00000
76 -5.3234 1.00000
77 -5.3202 1.00000
78 -5.3202 1.00000
79 -5.3174 1.00000
80 -5.2350 1.00000
81 -5.2246 1.00000
82 -5.2208 1.00000
83 -5.1773 1.00000
84 -5.1633 1.00000
85 -5.1627 1.00000
86 -5.1600 1.00000
87 -5.1586 1.00000
88 -5.1264 1.00000
89 -5.1245 1.00000
90 -5.1215 1.00000
91 -5.1208 1.00000
92 -5.1165 1.00000
93 -5.1152 1.00000
94 -5.1139 1.00000
95 -4.7779 1.00000
96 -4.7256 1.00000
97 -4.7112 1.00000
98 -4.7065 1.00000
99 -4.7023 1.00000
100 -4.6984 1.00000
101 -4.6783 1.00000
102 -4.6616 1.00000
103 -4.6613 1.00000
104 -4.6590 1.00000
105 -4.6551 1.00000
106 -4.6515 1.00000
107 -4.6490 1.00000
108 -4.6476 1.00000
109 -4.6451 1.00000
110 -4.6420 1.00000
111 -4.6395 1.00000
112 -4.6347 1.00000
113 -4.5542 1.00000
114 -4.5193 1.00000
115 -4.5188 1.00000
116 -4.5159 1.00000
117 -4.5116 1.00000
118 -4.5067 1.00000
119 -4.4332 1.00000
120 -4.2617 1.00000
121 -4.2331 1.00000
122 -4.2308 1.00000
123 -4.2231 1.00000
124 -4.2193 1.00000
125 -4.2181 1.00000
126 -4.2162 1.00000
127 -4.2130 1.00000
128 -4.1978 1.00000
129 -4.1378 1.00000
130 -4.1371 1.00000
131 -4.1262 1.00000
132 -4.0876 1.00000
133 -4.0852 1.00000
134 -4.0702 1.00000
135 -4.0643 1.00000
136 -4.0627 1.00000
137 -4.0594 1.00000
138 -4.0580 1.00000
139 -3.9615 1.00000
140 -3.9243 1.00000
141 -3.9183 1.00000
142 -3.9127 1.00000
143 -3.9124 1.00000
144 -3.9099 1.00000
145 -3.9028 1.00000
146 -3.9000 1.00000
147 -3.8958 1.00000
148 -3.8699 1.00000
149 -3.7924 1.00000
150 -3.7905 1.00000
151 -3.6887 1.00000
152 -3.6846 1.00000
153 -3.6808 1.00000
154 -3.6755 1.00000
155 -3.6715 1.00000
156 -3.6658 1.00000
157 -3.6090 1.00000
158 -3.5981 1.00000
159 -3.5961 1.00000
160 -3.5905 1.00000
161 -3.4413 1.00000
162 -3.4333 1.00000
163 -3.4325 1.00000
164 -3.4316 1.00000
165 -3.4281 1.00000
166 -3.4206 1.00000
167 -3.3469 1.00000
168 -3.3357 1.00000
169 -3.3319 1.00000
170 -3.3310 1.00000
171 -3.3192 1.00000
172 -3.3132 1.00000
173 -3.3109 1.00000
174 -3.3068 1.00000
175 -3.2622 1.00000
176 -3.2601 1.00000
177 -3.2473 1.00000
178 -3.2432 1.00000
179 -3.2411 1.00000
180 -3.2377 1.00000
181 -3.2369 1.00000
182 -3.2350 1.00000
183 -3.2330 1.00000
184 -3.2323 1.00000
185 -3.2310 1.00000
186 -3.2292 1.00000
187 -3.2275 1.00000
188 -3.2249 1.00000
189 -3.2214 1.00000
190 -3.2202 1.00000
191 -3.2183 1.00000
192 -3.2176 1.00000
193 -3.2132 1.00000
194 -3.1817 1.00000
195 -3.1686 1.00000
196 -3.1035 1.00000
197 -3.0986 1.00000
198 -3.0939 1.00000
199 -3.0922 1.00000
200 -3.0884 1.00000
201 -3.0813 1.00000
202 -3.0445 1.00000
203 -3.0392 1.00000
204 -3.0321 1.00000
205 -3.0213 1.00000
206 -3.0186 1.00000
207 -3.0046 1.00000
208 -2.9638 1.00000
209 -2.9432 1.00000
210 -2.9417 1.00000
211 -2.9309 1.00000
212 -2.9152 1.00000
213 -2.9105 1.00000
214 -2.9044 1.00000
215 -2.8988 1.00000
216 -2.8950 1.00000
217 -2.7293 1.00000
218 -2.5363 1.00000
219 -2.5307 1.00000
220 -2.5274 1.00000
221 -2.5258 1.00000
222 -2.5243 1.00000
223 -2.5183 1.00000
224 -2.4589 1.00000
225 -2.4562 1.00000
226 -2.4531 1.00000
227 -2.4520 1.00000
228 -2.4512 1.00000
229 -2.4487 1.00000
230 -2.4052 1.00000
231 -2.4020 1.00000
232 -2.3983 1.00000
233 -2.3484 1.00000
234 -2.3413 1.00000
235 -2.3184 1.00000
236 -2.2610 1.00000
237 -2.2565 1.00000
238 -2.2542 1.00000
239 -2.2503 1.00000
240 -2.2493 1.00000
241 -2.2371 1.00000
242 -2.1930 1.00000
243 -2.1694 1.00000
244 -2.1638 1.00000
245 -2.1614 1.00000
246 -2.1573 1.00000
247 -2.0725 1.00000
248 -2.0036 1.00000
249 -1.8878 1.00000
250 -1.8773 1.00000
251 -1.8731 1.00000
252 -1.8584 1.00000
253 -1.8564 1.00000
254 -1.8556 1.00000
255 -1.8227 1.00000
256 -1.8047 1.00000
257 -1.8037 1.00000
258 -1.7844 1.00000
259 -1.7806 1.00000
260 -1.7776 1.00000
261 -1.7753 1.00000
262 -1.7699 1.00000
263 -1.7507 1.00000
264 -1.7472 1.00000
265 -1.7463 1.00000
266 -1.7441 1.00000
267 -1.7413 1.00000
268 -1.7328 1.00000
269 -1.5860 1.00000
270 -1.5779 1.00000
271 -1.5761 1.00000
272 -1.5662 1.00000
273 -1.5544 1.00000
274 -1.5517 1.00000
275 -1.5221 1.00000
276 -1.5131 1.00000
277 -1.5074 1.00000
278 -1.5023 1.00000
279 -1.4902 1.00000
280 -1.4698 1.00000
281 -1.4536 1.00000
282 -1.4519 1.00000
283 -1.4490 1.00000
284 -1.4421 1.00000
285 -1.4244 1.00000
286 -1.4170 1.00000
287 -1.4135 1.00000
288 -1.3051 1.00000
289 -1.2982 1.00000
290 -1.2885 1.00000
291 -1.2850 1.00000
292 -1.2835 1.00000
293 -1.2799 1.00000
294 -1.2667 1.00000
295 -1.1871 1.00000
296 -1.1793 1.00000
297 -1.1753 1.00000
298 -0.9993 1.00000
299 -0.9917 1.00000
300 -0.9558 1.00000
301 -0.7887 1.00000
302 -0.7815 1.00000
303 -0.7688 1.00000
304 -0.7646 1.00000
305 -0.7626 1.00000
306 -0.7593 1.00000
307 -0.7082 1.00000
308 -0.7048 1.00000
309 -0.6570 1.00000
310 -0.5742 1.00000
311 -0.5654 1.00000
312 -0.5618 1.00000
313 -0.5565 1.00000
314 -0.5456 1.00000
315 -0.5005 1.00000
316 -0.4519 1.00000
317 -0.4450 1.00000
318 -0.3955 1.00001
319 -0.3641 1.00040
320 -0.3595 1.00062
321 -0.3571 1.00077
322 -0.2559 0.90278
323 -0.2470 0.80149
324 -0.2017 0.11916
325 -0.1990 0.09134
326 -0.1895 0.01960
327 -0.1884 0.01333
328 -0.1860 0.00181
329 -0.1845 -0.00474
330 -0.1819 -0.01426
331 -0.1796 -0.02075
332 -0.1789 -0.02250
333 -0.1776 -0.02535
334 -0.1733 -0.03204
335 -0.1589 -0.03259
336 -0.1355 -0.01276
337 -0.1337 -0.01152
338 -0.1307 -0.00966
339 0.0126 -0.00000
340 0.0309 -0.00000
341 0.0360 -0.00000
342 0.0397 -0.00000
343 0.0491 -0.00000
344 0.0512 -0.00000
345 0.0517 -0.00000
346 0.0597 -0.00000
347 0.0670 -0.00000
348 0.0693 -0.00000
349 0.0724 -0.00000
350 0.0761 -0.00000
351 0.0790 -0.00000
352 0.0869 -0.00000
353 0.1917 -0.00000
354 0.3446 -0.00000
355 0.3488 -0.00000
356 0.3561 -0.00000
357 0.3792 -0.00000
358 0.3799 -0.00000
359 0.3823 -0.00000
360 0.4655 -0.00000
361 0.7077 -0.00000
362 0.7164 -0.00000
363 0.7566 -0.00000
364 1.6557 0.00000
365 1.8306 0.00000
366 1.8326 0.00000
367 1.8351 0.00000
368 1.8366 0.00000
369 1.8371 0.00000
370 1.8380 0.00000
371 2.1027 0.00000
372 2.1222 0.00000
373 2.1418 0.00000
374 2.1485 0.00000
375 2.1579 0.00000
376 2.1686 0.00000
377 2.1750 0.00000
378 2.1853 0.00000
379 2.3116 0.00000
380 2.3594 0.00000
381 2.3622 0.00000
382 2.3704 0.00000
383 2.3758 0.00000
384 2.3841 0.00000
385 2.4257 0.00000
386 2.5039 0.00000
387 2.5119 0.00000
388 2.5329 0.00000
389 2.8439 0.00000
390 2.8459 0.00000
391 2.8599 0.00000
392 3.4493 0.00000
393 3.4722 0.00000
394 3.4787 0.00000
395 3.4874 0.00000
396 3.5101 0.00000
397 3.5750 0.00000
398 4.1745 0.00000
399 4.3280 0.00000
400 4.3526 0.00000
401 4.4542 0.00000
402 4.4723 0.00000
403 4.5711 0.00000
404 4.7484 0.00000
405 5.1740 0.00000
406 5.2539 0.00000
407 5.2727 0.00000
408 5.3169 0.00000
409 5.3370 0.00000
410 5.3578 0.00000
411 5.4273 0.00000
412 5.4400 0.00000
413 5.5529 0.00000
414 5.5930 0.00000
415 5.7212 0.00000
416 5.7931 0.00000
417 5.8349 0.00000
418 5.8681 0.00000
419 5.8876 0.00000
420 5.9825 0.00000
421 5.9916 0.00000
422 6.0762 0.00000
423 6.1293 0.00000
424 6.2906 0.00000
425 6.3325 0.00000
426 6.3718 0.00000
427 6.3954 0.00000
428 6.4206 0.00000
429 6.4827 0.00000
430 6.6120 0.00000
431 6.7112 0.00000
432 6.8041 0.00000
433 6.8346 0.00000
434 6.8719 0.00000
435 6.8741 0.00000
436 7.0202 0.00000
437 7.0703 0.00000
438 7.1016 0.00000
439 7.1432 0.00000
440 7.1558 0.00000
441 7.1920 0.00000
442 7.2144 0.00000
443 7.2360 0.00000
444 7.2858 0.00000
445 7.3062 0.00000
446 7.3422 0.00000
447 7.3960 0.00000
448 7.4508 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.8133 1.00000
2 -22.4052 1.00000
3 -21.3996 1.00000
4 -20.6957 1.00000
5 -10.6351 1.00000
6 -10.0051 1.00000
7 -9.5990 1.00000
8 -9.3807 1.00000
9 -8.9190 1.00000
10 -8.3119 1.00000
11 -8.3072 1.00000
12 -8.2382 1.00000
13 -7.7508 1.00000
14 -7.5855 1.00000
15 -7.4203 1.00000
16 -7.4169 1.00000
17 -7.2889 1.00000
18 -7.1186 1.00000
19 -7.0876 1.00000
20 -7.0846 1.00000
21 -7.0759 1.00000
22 -7.0666 1.00000
23 -6.9162 1.00000
24 -6.9014 1.00000
25 -6.8467 1.00000
26 -6.8065 1.00000
27 -6.7433 1.00000
28 -6.7419 1.00000
29 -6.7015 1.00000
30 -6.6790 1.00000
31 -6.6748 1.00000
32 -6.5961 1.00000
33 -6.5713 1.00000
34 -6.5592 1.00000
35 -6.5333 1.00000
36 -6.4640 1.00000
37 -6.4603 1.00000
38 -6.4449 1.00000
39 -6.4151 1.00000
40 -6.3540 1.00000
41 -6.3425 1.00000
42 -6.3402 1.00000
43 -6.3173 1.00000
44 -6.3137 1.00000
45 -6.2111 1.00000
46 -6.2018 1.00000
47 -6.1879 1.00000
48 -6.1470 1.00000
49 -6.1002 1.00000
50 -6.0976 1.00000
51 -6.0390 1.00000
52 -6.0337 1.00000
53 -6.0149 1.00000
54 -6.0004 1.00000
55 -5.9818 1.00000
56 -5.9722 1.00000
57 -5.9656 1.00000
58 -5.9484 1.00000
59 -5.9419 1.00000
60 -5.9372 1.00000
61 -5.9315 1.00000
62 -5.9287 1.00000
63 -5.9251 1.00000
64 -5.9231 1.00000
65 -5.8442 1.00000
66 -5.8371 1.00000
67 -5.7937 1.00000
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69 -5.7474 1.00000
70 -5.6997 1.00000
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72 -5.6405 1.00000
73 -5.5911 1.00000
74 -5.5788 1.00000
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76 -5.5282 1.00000
77 -5.5161 1.00000
78 -5.5096 1.00000
79 -5.3843 1.00000
80 -5.3818 1.00000
81 -5.2715 1.00000
82 -5.2667 1.00000
83 -5.2056 1.00000
84 -5.2042 1.00000
85 -5.1676 1.00000
86 -5.1552 1.00000
87 -5.1419 1.00000
88 -5.0569 1.00000
89 -5.0533 1.00000
90 -5.0370 1.00000
91 -5.0327 1.00000
92 -4.9956 1.00000
93 -4.9861 1.00000
94 -4.9717 1.00000
95 -4.9623 1.00000
96 -4.9249 1.00000
97 -4.8688 1.00000
98 -4.8619 1.00000
99 -4.8170 1.00000
100 -4.8049 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) -37.69266
E6 (eV) : -19.9230
E8 (eV) : -17.7696
% 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 387130.23710386264.80029************ -304.18815 155.71364 183.92892
Hartree397283.18563396620.20881************ -162.48527 114.75328 192.93091
E(xc) -2991.40451 -2992.02841 -3011.09229 -0.56942 0.17551 -0.07438
Local ************************802249.98653 441.90786 -263.76778 -379.95088
n-local 310.09792 306.58174 243.22602 -0.34530 -0.13237 -1.64069
augment 3335.98182 3337.03509 3451.21908 1.12749 -0.99421 0.10269
Kinetic 9853.30990 9858.97003 10183.25707 26.33796 -6.64070 3.83506
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.66001 -39.58771 -26.63980 0.01060 -0.00883 -0.03643
-------------------------------------------------------------------------------------
Total -58.60006 -66.65350 4.38760 1.79577 -0.90145 -0.90479
in kB -30.35817 -34.53031 2.27303 0.93031 -0.46700 -0.46873
external pressure = -20.87 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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-.103E+01 -.435E+01 0.106E+04 0.104E+01 0.432E+01 -.106E+04 -.505E-02 0.152E-01 -.428E+00 0.163E-03 0.845E-03 0.283E-01
0.466E+00 -.603E+00 0.106E+04 -.488E+00 0.593E+00 -.106E+04 0.299E-01 0.395E-02 -.374E+00 0.617E-03 -.471E-03 0.284E-01
0.230E+01 -.364E+01 0.106E+04 -.231E+01 0.359E+01 -.106E+04 0.182E-02 0.431E-01 -.415E+00 -.290E-03 0.157E-02 0.283E-01
-.311E+01 0.219E+01 0.106E+04 0.310E+01 -.216E+01 -.106E+04 0.149E-01 -.167E-01 -.443E+00 0.937E-04 -.581E-03 0.283E-01
0.800E-01 0.116E+01 0.106E+04 -.920E-01 -.115E+01 -.106E+04 0.588E-02 -.194E-01 -.414E+00 0.677E-03 0.122E-02 0.283E-01
-.103E+01 0.446E+01 0.106E+04 0.955E+00 -.443E+01 -.106E+04 0.651E-01 -.301E-01 -.418E+00 0.157E-02 -.838E-03 0.284E-01
-.475E+00 -.206E+01 0.106E+04 0.499E+00 0.206E+01 -.106E+04 -.125E-01 -.285E-02 -.405E+00 -.597E-03 0.139E-02 0.283E-01
0.581E+01 0.165E+02 -.754E+03 -.595E+01 -.164E+02 0.754E+03 0.142E+00 -.805E-01 0.191E+00 0.341E-03 -.730E-03 0.291E-01
0.143E+02 -.936E+01 -.760E+03 -.142E+02 0.932E+01 0.760E+03 -.124E-01 0.565E-01 0.296E+00 -.572E-03 -.257E-04 0.295E-01
0.165E+02 0.107E+02 -.787E+03 -.162E+02 -.106E+02 0.787E+03 -.266E+00 -.147E+00 0.851E-01 -.883E-03 -.459E-03 0.289E-01
0.615E+01 -.383E+01 -.774E+03 -.615E+01 0.382E+01 0.773E+03 -.122E-01 0.776E-02 0.431E+00 -.272E-03 -.611E-03 0.290E-01
-.425E+00 0.151E+02 -.772E+03 0.471E+00 -.151E+02 0.771E+03 -.510E-01 -.206E-01 0.499E+00 0.911E-03 0.219E-03 0.283E-01
-.124E+01 -.225E+01 -.783E+03 0.125E+01 0.226E+01 0.782E+03 -.412E-02 -.652E-03 0.464E+00 0.449E-03 0.255E-03 0.287E-01
0.479E+01 0.102E+02 -.777E+03 -.479E+01 -.103E+02 0.776E+03 0.674E-03 0.117E-01 0.449E+00 -.213E-03 0.285E-03 0.287E-01
0.663E+01 -.673E+01 -.775E+03 -.659E+01 0.675E+01 0.774E+03 -.371E-01 0.252E-02 0.493E+00 0.370E-04 0.967E-03 0.287E-01
-.134E+02 -.813E+01 -.768E+03 0.134E+02 0.812E+01 0.768E+03 0.172E-01 0.814E-02 0.461E+00 0.371E-03 -.984E-03 0.283E-01
-.142E+02 0.121E+02 -.748E+03 0.142E+02 -.122E+02 0.747E+03 -.326E-02 0.401E-01 0.492E+00 0.743E-03 -.913E-03 0.280E-01
-.713E+01 -.132E+02 -.742E+03 0.713E+01 0.132E+02 0.741E+03 0.287E-01 -.330E-02 0.323E+00 0.472E-03 -.427E-03 0.289E-01
-.682E+01 0.522E+01 -.773E+03 0.683E+01 -.525E+01 0.773E+03 0.734E-02 0.347E-01 0.519E+00 -.195E-03 -.682E-03 0.280E-01
-.668E+01 -.119E+02 -.776E+03 0.668E+01 0.119E+02 0.775E+03 0.204E-02 0.171E-01 0.473E+00 -.136E-03 0.602E-03 0.284E-01
-.935E-01 -.669E+00 -.780E+03 0.538E-01 0.686E+00 0.779E+03 0.529E-01 -.747E-02 0.499E+00 -.644E-03 0.723E-03 0.281E-01
0.120E+01 -.175E+02 -.766E+03 -.124E+01 0.175E+02 0.766E+03 0.482E-01 0.102E-01 0.499E+00 -.352E-03 0.120E-02 0.286E-01
-.446E+01 0.437E+01 -.783E+03 0.445E+01 -.436E+01 0.782E+03 0.919E-02 -.312E-02 0.400E+00 -.552E-04 0.610E-03 0.277E-01
-.231E+02 0.387E+02 -.240E+04 0.235E+02 -.390E+02 0.240E+04 -.437E+00 0.256E+00 0.169E+01 -.252E-03 -.505E-03 0.890E-02
0.172E+02 0.772E+02 -.258E+04 -.171E+02 -.775E+02 0.257E+04 -.132E+00 0.283E+00 0.992E+00 0.327E-04 0.219E-03 0.854E-02
0.774E+02 0.497E+02 -.246E+04 -.778E+02 -.502E+02 0.246E+04 0.358E+00 0.569E+00 0.258E+01 -.286E-03 -.174E-03 0.836E-02
-.282E+02 0.637E+02 -.259E+04 0.283E+02 -.637E+02 0.259E+04 -.897E-02 0.782E-02 0.641E+00 -.960E-05 -.109E-03 0.781E-02
0.172E+02 -.914E+02 -.250E+04 -.169E+02 0.921E+02 0.250E+04 -.260E+00 -.553E+00 0.939E+00 -.500E-03 -.225E-03 0.916E-02
0.734E+01 -.248E+02 -.263E+04 -.736E+01 0.249E+02 0.262E+04 0.321E-01 -.127E-01 0.918E+00 -.322E-03 0.206E-03 0.821E-02
0.500E+02 -.443E+02 -.258E+04 -.502E+02 0.445E+02 0.258E+04 0.181E+00 -.236E+00 0.828E+00 -.544E-04 -.203E-03 0.886E-02
0.487E+01 0.953E+01 -.263E+04 -.488E+01 -.955E+01 0.263E+04 0.454E-02 0.323E-01 0.960E+00 0.358E-03 0.192E-03 0.836E-02
0.251E+02 0.317E+02 -.262E+04 -.253E+02 -.320E+02 0.262E+04 0.143E+00 0.293E+00 0.114E+01 -.112E-04 0.508E-03 0.833E-02
0.230E+02 0.122E+02 -.260E+04 -.233E+02 -.122E+02 0.260E+04 0.310E+00 0.122E-01 0.111E+01 0.282E-03 -.157E-03 0.821E-02
-.154E+02 0.177E+02 -.263E+04 0.153E+02 -.177E+02 0.263E+04 0.131E-01 -.104E-02 0.968E+00 -.103E-04 0.218E-03 0.771E-02
-.690E+02 0.155E+02 -.256E+04 0.691E+02 -.155E+02 0.256E+04 -.438E-01 -.104E-01 0.702E+00 0.277E-03 -.529E-03 0.792E-02
-.810E+01 -.807E+01 -.263E+04 0.809E+01 0.801E+01 0.263E+04 0.194E-02 0.616E-01 0.989E+00 0.186E-03 0.469E-03 0.863E-02
-.521E+02 -.727E+02 -.255E+04 0.521E+02 0.726E+02 0.255E+04 0.220E-01 0.117E+00 0.272E+00 -.101E-04 -.166E-03 0.850E-02
-.419E+01 -.435E+02 -.262E+04 0.424E+01 0.435E+02 0.262E+04 -.371E-01 0.506E-01 0.962E+00 -.222E-03 0.498E-03 0.837E-02
-.192E+02 -.248E+02 -.262E+04 0.191E+02 0.247E+02 0.262E+04 0.513E-01 0.166E-01 0.977E+00 0.565E-03 -.235E-03 0.851E-02
-.493E+02 0.890E+02 -.279E+03 0.533E+02 -.952E+02 0.278E+03 -.404E+01 0.680E+01 0.543E+00 -.504E-04 0.191E-04 -.823E-03
-.524E+02 -.766E+02 -.261E+03 0.576E+02 0.844E+02 0.257E+03 -.431E+01 -.689E+01 0.334E+01 -.532E-04 -.481E-04 -.768E-03
-.382E+02 0.123E+02 -.315E+03 0.466E+02 -.132E+02 0.317E+03 -.786E+01 0.894E+00 -.188E+01 -.152E-03 0.546E-05 -.851E-03
0.406E+02 -.875E+02 -.323E+03 -.429E+02 0.956E+02 0.324E+03 0.216E+01 -.796E+01 -.151E+01 0.143E-04 -.152E-03 -.833E-03
0.310E+01 0.271E+02 -.169E+04 -.390E+02 -.260E+02 0.170E+04 0.350E+02 -.302E+01 -.147E+02 -.303E-03 -.969E-04 -.514E-02
0.162E+03 0.434E+02 -.186E+04 -.189E+03 -.761E+02 0.185E+04 0.253E+02 0.323E+02 0.615E+01 -.171E-03 -.714E-04 -.539E-02
-.345E+03 0.377E+02 -.150E+04 0.403E+03 -.394E+02 0.149E+04 -.531E+02 0.215E+01 0.101E+02 -.137E-03 -.386E-04 -.470E-02
0.158E+03 -.241E+03 -.152E+04 -.184E+03 0.278E+03 0.153E+04 0.274E+02 -.379E+02 -.546E+01 -.873E-04 -.679E-04 -.478E-02
0.997E+02 0.190E+03 -.158E+04 -.103E+03 -.200E+03 0.159E+04 -.259E+01 0.999E+01 -.168E+01 -.902E-04 0.355E-04 -.476E-02
-----------------------------------------------------------------------------------------------
-.182E+02 0.306E+01 0.410E+01 -.540E-12 0.171E-12 -.221E-10 0.182E+02 -.305E+01 -.524E+01 -.102E-02 -.384E-03 0.115E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.05256 6.38710 0.00490 -0.005507 0.004600 -0.039377
9.66718 8.78616 0.00413 -0.000814 -0.003637 -0.048617
8.28185 6.38688 0.00543 0.002467 0.006445 -0.034363
6.89559 8.78735 0.00245 -0.001484 0.001684 -0.052862
12.43854 3.98537 0.00588 0.004201 -0.001549 -0.022714
11.05247 1.58550 0.00287 0.001315 0.005090 -0.039515
9.66732 3.98568 0.00291 0.000886 -0.000817 -0.047999
2.73727 1.58588 0.00552 0.001189 0.009426 -0.024082
15.21049 8.78803 0.00410 -0.001533 0.001687 -0.042876
13.82435 6.38734 0.00542 -0.005082 0.000506 -0.029998
12.43881 8.78692 0.00335 -0.001036 0.000706 -0.046033
5.50978 6.38708 0.00594 0.001783 0.002324 -0.027001
8.28228 1.58491 0.00334 0.000379 0.001068 -0.040694
6.89615 3.98583 0.00597 -0.002472 0.001273 -0.030034
5.51006 1.58509 0.00569 -0.004617 -0.000713 -0.027682
4.12359 3.98596 0.00419 -0.004842 0.000188 -0.031303
12.43861 7.18438 2.29495 0.000531 -0.007113 -0.024123
11.05429 4.78570 2.29377 0.003909 -0.006976 -0.024892
9.66730 7.18555 2.29807 0.001509 -0.004981 -0.010805
13.82841 4.78363 2.30183 -0.000562 -0.012123 -0.005838
11.05177 9.58604 2.29458 0.000210 -0.002464 -0.025234
4.12349 2.38879 2.30114 0.006335 0.002914 0.013684
8.28279 9.58709 2.29284 0.004265 0.002847 -0.033582
12.44588 2.38884 2.30112 0.029962 0.008890 0.008640
8.28100 4.78655 2.29464 -0.001126 -0.009102 -0.027686
6.89603 7.18579 2.29535 0.004273 -0.007834 -0.019082
5.50685 4.78423 2.30028 0.008472 -0.006885 -0.033002
15.21084 7.18149 2.29573 -0.003985 -0.004270 -0.041578
9.66868 2.38432 2.29433 0.003260 0.005157 -0.012250
13.82537 9.58703 2.29468 -0.005493 -0.001472 -0.023108
6.89109 2.38725 2.29643 -0.008990 -0.000212 -0.028593
16.59724 9.58672 2.29361 0.011201 0.006060 -0.032033
5.50326 3.18251 4.55755 0.003539 0.000143 0.049592
4.12617 5.57919 4.55675 0.001397 0.016623 0.026753
2.75362 3.18691 4.57520 0.016482 0.007276 0.111778
12.43817 5.57960 4.54639 -0.011227 -0.005175 0.046998
6.90010 0.78163 4.54335 -0.003612 0.000732 0.055731
11.05584 7.98092 4.54525 0.003237 0.004777 0.043016
4.12436 0.77683 4.54562 -0.003614 -0.005607 0.059464
13.82830 7.98274 4.54065 -0.000919 0.018128 0.030510
9.66763 5.57721 4.54850 -0.003250 -0.002714 0.057475
8.28546 3.17595 4.53855 -0.002032 -0.009861 0.031274
6.89856 5.58262 4.54687 0.026017 0.009665 0.004749
11.05611 3.17791 4.54291 0.014917 -0.003706 0.043965
8.28072 7.98096 4.54599 -0.004605 0.003810 0.043548
1.35121 0.78147 4.54164 0.012398 0.009557 0.052767
5.50798 7.98390 4.54074 0.002204 0.032519 0.001636
9.66889 0.78053 4.54939 0.005385 0.003958 0.039555
6.91889 3.96800 6.80932 -0.045993 -0.007427 -0.173928
5.51713 1.55474 6.83815 -0.017253 0.014411 0.026936
4.12304 3.97729 6.88888 -0.010197 0.094913 0.094107
8.28706 1.56983 6.85518 0.006333 -0.014229 0.009670
5.52528 6.39750 6.82859 0.003843 0.046691 -0.086627
15.21144 8.77805 6.84460 0.005279 0.005301 0.021697
13.81198 6.38870 6.83168 0.008242 0.018593 -0.016380
12.44124 8.77311 6.84322 -0.000192 0.011669 0.009821
2.73296 1.55571 6.84056 0.014622 0.018881 0.042004
12.42370 3.97389 6.84217 0.008778 0.006810 0.032587
11.05394 1.57185 6.84580 -0.001456 0.003921 0.010515
9.67449 3.97251 6.85064 0.018081 0.012378 0.000307
9.66919 8.76785 6.84424 -0.007017 0.002458 0.008932
8.28957 6.37431 6.86218 0.034567 0.038793 -0.017805
6.89903 8.77350 6.84248 0.006146 0.005982 0.013489
11.05123 6.37403 6.84662 -0.015167 0.001766 0.009864
7.57778 3.51469 9.48044 -0.058169 0.644497 -0.541133
7.54405 5.08836 9.19262 0.929212 0.880507 -0.620729
5.35480 4.38586 9.38846 0.553431 -0.068441 -0.060290
4.17989 5.39766 9.33656 -0.171381 0.181176 -0.090069
7.05077 4.35089 9.55878 -0.911350 -1.902037 -0.181950
4.40627 4.46708 9.16287 -0.830696 -0.383104 0.080132
8.65353 4.27780 11.51905 5.044317 0.513685 -0.340204
6.49806 5.51411 11.93247 1.290168 -1.012220 0.066200
7.29939 4.27566 11.78138 -5.949068 0.814183 1.908678
-----------------------------------------------------------------------------------
total drift: 0.000318 0.000453 0.006628
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.8501585421 eV
energy without entropy= -454.8514579905 energy(sigma->0) = -454.85059169
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.376 0.215 7.202 7.793
2 0.375 0.215 7.202 7.792
3 0.375 0.215 7.202 7.792
4 0.375 0.214 7.203 7.793
5 0.375 0.214 7.202 7.792
6 0.376 0.214 7.204 7.794
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.203 7.792
9 0.375 0.214 7.204 7.793
10 0.375 0.214 7.203 7.792
11 0.375 0.214 7.203 7.792
12 0.375 0.214 7.203 7.792
13 0.375 0.214 7.204 7.793
14 0.375 0.214 7.202 7.792
15 0.375 0.214 7.203 7.792
16 0.376 0.214 7.203 7.792
17 0.366 0.275 7.197 7.838
18 0.366 0.274 7.198 7.839
19 0.366 0.275 7.197 7.838
20 0.366 0.274 7.198 7.838
21 0.366 0.274 7.198 7.838
22 0.366 0.274 7.198 7.838
23 0.366 0.274 7.199 7.839
24 0.365 0.273 7.200 7.839
25 0.366 0.274 7.198 7.838
26 0.366 0.275 7.198 7.838
27 0.366 0.274 7.198 7.839
28 0.366 0.274 7.200 7.840
29 0.366 0.275 7.196 7.837
30 0.366 0.274 7.196 7.837
31 0.365 0.274 7.201 7.840
32 0.366 0.275 7.196 7.837
33 0.366 0.275 7.196 7.837
34 0.366 0.274 7.200 7.839
35 0.366 0.275 7.190 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 0.272 7.199 7.836
42 0.367 0.275 7.198 7.839
43 0.366 0.274 7.199 7.840
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 0.366 0.275 7.199 7.840
48 0.366 0.274 7.199 7.839
49 0.373 0.223 7.217 7.813
50 0.375 0.213 7.209 7.797
51 0.352 0.227 7.180 7.759
52 0.376 0.216 7.205 7.797
53 0.375 0.215 7.218 7.808
54 0.376 0.216 7.202 7.793
55 0.377 0.215 7.211 7.803
56 0.376 0.216 7.200 7.793
57 0.374 0.213 7.206 7.793
58 0.375 0.213 7.206 7.794
59 0.376 0.215 7.201 7.792
60 0.377 0.218 7.204 7.798
61 0.376 0.216 7.200 7.792
62 0.378 0.218 7.207 7.803
63 0.376 0.217 7.199 7.793
64 0.376 0.216 7.200 7.793
65 1.138 0.603 0.343 2.084
66 1.175 0.666 0.370 2.210
67 1.170 0.724 0.359 2.252
68 1.175 0.630 0.354 2.159
69 0.147 0.646 0.000 0.793
70 0.147 0.642 0.000 0.789
71 0.154 0.636 0.000 0.790
72 0.155 0.621 0.000 0.776
73 0.520 0.702 0.126 1.348
--------------------------------------------------
tot 29.48 21.54 462.40 513.42
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): 6312.255
User time (sec): 5006.030
System time (sec): 1306.224
Elapsed time (sec): 6317.544
Maximum memory used (kb): 224012.
Average memory used (kb): N/A
Minor page faults: 319271
Major page faults: 7
Voluntary context switches: 3392