./iterations/neb1_max1_image04_iter3_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 2024.09.24 05:33:41
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 0.665 0.665 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 19 2.79
18 2.79
2 0.415 0.915 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.79 21 2.79
19 2.80
3 0.415 0.665 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 25 2.79
19 2.79
4 0.165 0.915 1.000- 6 2.77 2 2.77 8 2.77 3 2.77 12 2.77 9 2.77 32 2.79 26 2.79
23 2.80
5 0.915 0.415 0.000- 16 2.77 6 2.77 8 2.77 10 2.77 7 2.77 1 2.77 18 2.78 24 2.79
20 2.80
6 0.915 0.165 1.000- 7 2.77 5 2.77 13 2.77 4 2.77 9 2.77 8 2.77 32 2.78 29 2.79
24 2.81
7 0.665 0.415 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.79 29 2.79
18 2.80
8 0.165 0.166 0.000- 16 2.77 15 2.77 5 2.77 6 2.77 4 2.77 2 2.77 23 2.78 24 2.79
22 2.80
9 0.914 0.916 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 30 2.79 28 2.79
32 2.79
10 0.914 0.665 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 16 2.77 9 2.77 28 2.78 17 2.79
20 2.80
11 0.665 0.915 1.000- 9 2.77 10 2.77 1 2.77 2 2.77 15 2.77 13 2.77 30 2.79 21 2.79
17 2.79
12 0.165 0.665 1.000- 10 2.77 9 2.77 4 2.77 3 2.77 16 2.77 14 2.77 28 2.79 26 2.79
27 2.79
13 0.665 0.165 1.000- 9 2.77 6 2.77 11 2.77 14 2.77 7 2.77 15 2.77 30 2.79 29 2.79
31 2.79
14 0.415 0.415 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.77 25 2.79 31 2.79
27 2.79
15 0.415 0.165 0.000- 8 2.77 2 2.77 11 2.77 14 2.77 16 2.77 13 2.77 31 2.79 21 2.79
22 2.80
16 0.165 0.415 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.79 20 2.79
22 2.80
17 0.748 0.748 0.079- 40 2.76 38 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77
36 2.77 10 2.79 1 2.79 11 2.79
18 0.748 0.499 0.079- 41 2.77 17 2.77 36 2.77 29 2.77 44 2.77 19 2.77 24 2.77 25 2.77
20 2.77 5 2.78 1 2.79 7 2.80
19 0.498 0.749 0.079- 45 2.76 38 2.77 17 2.77 21 2.77 41 2.77 18 2.77 26 2.77 25 2.77
23 2.77 1 2.79 3 2.79 2 2.80
20 0.998 0.498 0.079- 24 2.76 36 2.76 22 2.77 34 2.77 27 2.77 28 2.77 18 2.77 17 2.77
16 2.79 35 2.79 5 2.80 10 2.80
21 0.498 0.998 0.079- 23 2.77 37 2.77 38 2.77 19 2.77 30 2.77 31 2.77 17 2.77 39 2.77
22 2.77 15 2.79 2 2.79 11 2.79
22 0.248 0.249 0.079- 33 2.76 24 2.76 39 2.77 31 2.77 20 2.77 27 2.77 23 2.77 21 2.77
35 2.79 16 2.80 8 2.80 15 2.80
23 0.248 0.999 0.079- 45 2.77 21 2.77 46 2.77 24 2.77 39 2.77 32 2.77 26 2.77 19 2.77
22 2.77 8 2.78 2 2.79 4 2.80
24 0.999 0.249 0.079- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78
8 2.79 5 2.79 35 2.80 6 2.81
25 0.498 0.498 0.078- 43 2.76 42 2.77 29 2.77 31 2.77 19 2.77 18 2.77 27 2.77 41 2.77
26 2.77 7 2.79 14 2.79 3 2.79
26 0.248 0.749 0.078- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.77 32 2.77 25 2.77
27 2.77 3 2.79 12 2.79 4 2.79
27 0.248 0.498 0.079- 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 25 2.77 26 2.77 34 2.78
33 2.78 16 2.79 14 2.79 12 2.79
28 0.998 0.748 0.078- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.77 32 2.78
34 2.78 10 2.78 12 2.79 9 2.79
29 0.748 0.249 0.079- 42 2.75 32 2.77 44 2.77 18 2.77 48 2.77 25 2.77 30 2.77 31 2.78
24 2.78 6 2.79 7 2.79 13 2.79
30 0.748 0.999 0.079- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 48 2.77 32 2.77 17 2.77
28 2.77 13 2.79 11 2.79 9 2.79
31 0.498 0.249 0.079- 42 2.76 22 2.77 27 2.77 37 2.77 25 2.77 21 2.77 30 2.77 29 2.78
33 2.78 15 2.79 14 2.79 13 2.79
32 0.998 0.999 0.078- 47 2.76 29 2.77 23 2.77 48 2.77 26 2.77 30 2.77 46 2.78 24 2.78
28 2.78 6 2.78 4 2.79 9 2.79
33 0.331 0.332 0.157- 49 2.74 35 2.75 22 2.76 34 2.76 39 2.77 37 2.78 27 2.78 43 2.78
31 2.78 42 2.79 50 2.80 51 2.85
34 0.082 0.582 0.157- 35 2.76 33 2.76 20 2.77 36 2.77 40 2.78 53 2.78 27 2.78 43 2.78
47 2.78 28 2.78 55 2.80 51 2.84
35 0.083 0.333 0.158- 33 2.75 34 2.76 36 2.77 39 2.77 44 2.78 46 2.78 22 2.79 58 2.79
57 2.79 20 2.79 51 2.80 24 2.80
36 0.832 0.582 0.157- 20 2.76 41 2.77 44 2.77 18 2.77 38 2.77 35 2.77 17 2.77 34 2.77
40 2.78 55 2.79 64 2.80 58 2.81
37 0.582 0.082 0.156- 42 2.77 30 2.77 31 2.77 21 2.77 40 2.77 38 2.77 48 2.77 39 2.77
33 2.78 50 2.80 52 2.81 56 2.81
38 0.582 0.832 0.156- 17 2.77 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.332 0.081 0.157- 45 2.76 22 2.77 46 2.77 38 2.77 23 2.77 21 2.77 35 2.77 37 2.77
33 2.77 50 2.79 61 2.80 57 2.81
40 0.832 0.832 0.156- 30 2.76 28 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78
36 2.78 55 2.79 54 2.81 56 2.81
41 0.582 0.581 0.156- 18 2.77 36 2.77 43 2.77 19 2.77 42 2.77 25 2.77 44 2.77 38 2.78
45 2.78 62 2.80 60 2.80 64 2.81
42 0.582 0.331 0.156- 29 2.75 31 2.76 48 2.76 49 2.76 37 2.77 25 2.77 41 2.77 44 2.78
43 2.78 33 2.79 60 2.81 52 2.82
43 0.332 0.582 0.156- 26 2.76 25 2.76 27 2.76 45 2.77 41 2.77 49 2.77 34 2.78 47 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.833 0.331 0.156- 24 2.75 46 2.76 48 2.77 29 2.77 36 2.77 18 2.77 41 2.77 42 2.78
35 2.78 60 2.80 58 2.80 59 2.81
45 0.331 0.832 0.156- 19 2.76 39 2.76 23 2.77 43 2.77 26 2.77 46 2.77 47 2.77 38 2.78
41 2.78 63 2.80 62 2.80 61 2.81
46 0.082 0.082 0.156- 24 2.76 44 2.76 39 2.77 47 2.77 23 2.77 45 2.77 48 2.77 32 2.78
35 2.78 57 2.80 63 2.80 59 2.81
47 0.081 0.833 0.156- 32 2.76 28 2.76 48 2.76 26 2.76 40 2.77 46 2.77 45 2.77 43 2.78
53 2.78 34 2.78 54 2.81 63 2.81
48 0.832 0.082 0.156- 47 2.76 42 2.76 44 2.77 40 2.77 29 2.77 46 2.77 32 2.77 30 2.77
37 2.77 54 2.80 59 2.80 52 2.80
49 0.416 0.415 0.233- 66 2.66 65 2.68 33 2.74 42 2.76 43 2.77 60 2.77 52 2.78 62 2.78
50 2.79 53 2.80 51 2.80
50 0.416 0.163 0.236- 56 2.76 61 2.76 52 2.77 57 2.78 49 2.79 39 2.79 37 2.80 33 2.80
51 2.81
51 0.163 0.415 0.238- 68 2.69 67 2.71 58 2.77 55 2.78 57 2.79 35 2.80 49 2.80 50 2.81
53 2.81 34 2.84 33 2.85
52 0.666 0.164 0.236- 54 2.76 56 2.77 59 2.77 50 2.77 49 2.78 60 2.78 48 2.80 37 2.81
42 2.82
53 0.165 0.668 0.234- 63 2.74 54 2.76 62 2.77 34 2.78 47 2.78 43 2.79 49 2.80 55 2.80
51 2.81
54 0.915 0.915 0.236- 53 2.76 52 2.76 59 2.76 55 2.77 56 2.77 63 2.77 48 2.80 40 2.81
47 2.81
55 0.913 0.667 0.235- 56 2.75 64 2.76 54 2.77 51 2.78 36 2.79 58 2.79 40 2.79 53 2.80
34 2.80
56 0.665 0.915 0.236- 55 2.75 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.81
40 2.81
57 0.165 0.163 0.236- 63 2.75 61 2.77 59 2.77 50 2.78 51 2.79 35 2.79 58 2.80 46 2.80
39 2.81
58 0.913 0.415 0.236- 60 2.74 64 2.76 59 2.76 51 2.77 35 2.79 55 2.79 57 2.80 44 2.80
36 2.81
59 0.915 0.165 0.236- 58 2.76 54 2.76 57 2.77 60 2.77 52 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.666 0.415 0.235- 58 2.74 59 2.77 64 2.77 49 2.77 52 2.78 62 2.78 41 2.80 44 2.80
42 2.81
61 0.415 0.914 0.236- 62 2.76 50 2.76 64 2.76 57 2.77 63 2.77 56 2.77 39 2.80 38 2.80
45 2.81
62 0.416 0.666 0.236- 61 2.76 64 2.76 63 2.77 53 2.77 60 2.78 49 2.78 41 2.80 45 2.80
43 2.82
63 0.165 0.915 0.235- 53 2.74 57 2.75 61 2.77 59 2.77 62 2.77 54 2.77 45 2.80 46 2.80
47 2.81
64 0.665 0.665 0.236- 62 2.76 55 2.76 58 2.76 61 2.76 60 2.77 56 2.77 36 2.80 41 2.81
38 2.81
65 0.506 0.363 0.321- 69 0.98 66 1.55 49 2.68
66 0.417 0.523 0.315- 69 0.98 65 1.55 67 2.36 49 2.66
67 0.251 0.449 0.321- 70 0.99 68 1.57 66 2.36 51 2.71
68 0.090 0.551 0.319- 70 0.98 67 1.57 51 2.69
69 0.414 0.442 0.327- 65 0.98 66 0.98
70 0.161 0.452 0.317- 68 0.98 67 0.99
71 0.557 0.451 0.404-
72 0.300 0.582 0.418-
73 0.429 0.452 0.412-
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
11.086899760 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000
5.543449800 9.601536890 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410480 0.000000000 0.000000000 0.034420552
length of vectors
11.086899760 11.086899762 29.052410480 0.104149993 0.104149993 0.034420552
position of ions in fractional coordinates (direct lattice)
0.664516180 0.665425840 0.999931390
0.414695670 0.915252560 0.999842620
0.414683690 0.665473100 0.999893470
0.164559910 0.915493210 0.999724070
0.914687360 0.415310920 0.000188050
0.914602990 0.165475800 0.999915240
0.664758670 0.415270200 0.999825910
0.164642730 0.165507290 0.000252530
0.914426980 0.915510190 0.999722050
0.914494070 0.665346900 0.999985840
0.664617330 0.915311730 0.999812440
0.164508120 0.665443320 0.999851970
0.664783350 0.165196700 0.999876490
0.414683670 0.415210950 0.999841190
0.414611940 0.165231100 0.000133380
0.164553920 0.415226130 0.000188780
0.748134280 0.748412220 0.078631030
0.748262580 0.498571670 0.078671480
0.498220980 0.748501360 0.078715350
0.998461290 0.498393370 0.079090140
0.498084710 0.998461030 0.078669120
0.248095680 0.248943770 0.079290740
0.248268630 0.998734760 0.078586720
0.998763730 0.249069340 0.079091050
0.498241680 0.498432080 0.078394200
0.248078820 0.748739260 0.078377930
0.248093740 0.498486030 0.078637100
0.998107530 0.748386090 0.078435730
0.748330020 0.248622850 0.078623250
0.747968010 0.998738830 0.078588460
0.497677540 0.248691130 0.078642040
0.998023430 0.999102420 0.078421660
0.330511680 0.332110290 0.156957700
0.081781940 0.581538880 0.156822300
0.082598140 0.332524280 0.158041710
0.831517690 0.581527130 0.156595230
0.581621380 0.081878560 0.156396550
0.581903780 0.831587210 0.156426230
0.331699020 0.081271390 0.156673190
0.831709020 0.832124270 0.156094980
0.582087550 0.581097860 0.156400070
0.582403470 0.330909190 0.155877930
0.331770070 0.582425810 0.155790150
0.832590150 0.331199140 0.156377500
0.331326280 0.832090770 0.156221930
0.081608350 0.082290870 0.156434120
0.080878960 0.832879040 0.155729510
0.831815190 0.081922190 0.156481450
0.415703200 0.414630730 0.233397380
0.416208320 0.162711190 0.235579770
0.162709810 0.415493430 0.237875960
0.665708080 0.164059740 0.235850760
0.164556380 0.667773720 0.234358550
0.914932580 0.915269070 0.235564690
0.912730160 0.666934590 0.235250550
0.665160320 0.914678290 0.235651060
0.165382380 0.163003500 0.236088240
0.913093210 0.414932440 0.236028520
0.915220220 0.164505010 0.235833160
0.665991490 0.414514570 0.235470370
0.415452400 0.914253580 0.235758580
0.415759510 0.665560730 0.235508590
0.165291820 0.914934360 0.235464560
0.664815080 0.664861420 0.235812380
0.506306350 0.362701450 0.320684340
0.416911890 0.522605570 0.315021590
0.251378480 0.449301750 0.321413310
0.090066590 0.550596290 0.319028650
0.413544920 0.441624540 0.326824270
0.161219230 0.452477810 0.317110370
0.556961210 0.451493490 0.404334670
0.300004660 0.581699810 0.418317170
0.428593990 0.452353280 0.412381860
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)
0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 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 13.205630 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
11.086899760 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000
5.543449800 9.601536890 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410480 0.000000000 0.000000000 0.034420552
length of vectors
11.086899760 11.086899762 29.052410480 0.104149993 0.104149993 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)
0.66451618 0.66542584 0.99993139
0.41469567 0.91525256 0.99984262
0.41468369 0.66547310 0.99989347
0.16455991 0.91549321 0.99972407
0.91468736 0.41531092 0.00018805
0.91460299 0.16547580 0.99991524
0.66475867 0.41527020 0.99982591
0.16464273 0.16550729 0.00025253
0.91442698 0.91551019 0.99972205
0.91449407 0.66534690 0.99998584
0.66461733 0.91531173 0.99981244
0.16450812 0.66544332 0.99985197
0.66478335 0.16519670 0.99987649
0.41468367 0.41521095 0.99984119
0.41461194 0.16523110 0.00013338
0.16455392 0.41522613 0.00018878
0.74813428 0.74841222 0.07863103
0.74826258 0.49857167 0.07867148
0.49822098 0.74850136 0.07871535
0.99846129 0.49839337 0.07909014
0.49808471 0.99846103 0.07866912
0.24809568 0.24894377 0.07929074
0.24826863 0.99873476 0.07858672
0.99876373 0.24906934 0.07909105
0.49824168 0.49843208 0.07839420
0.24807882 0.74873926 0.07837793
0.24809374 0.49848603 0.07863710
0.99810753 0.74838609 0.07843573
0.74833002 0.24862285 0.07862325
0.74796801 0.99873883 0.07858846
0.49767754 0.24869113 0.07864204
0.99802343 0.99910242 0.07842166
0.33051168 0.33211029 0.15695770
0.08178194 0.58153888 0.15682230
0.08259814 0.33252428 0.15804171
0.83151769 0.58152713 0.15659523
0.58162138 0.08187856 0.15639655
0.58190378 0.83158721 0.15642623
0.33169902 0.08127139 0.15667319
0.83170902 0.83212427 0.15609498
0.58208755 0.58109786 0.15640007
0.58240347 0.33090919 0.15587793
0.33177007 0.58242581 0.15579015
0.83259015 0.33119914 0.15637750
0.33132628 0.83209077 0.15622193
0.08160835 0.08229087 0.15643412
0.08087896 0.83287904 0.15572951
0.83181519 0.08192219 0.15648145
0.41570320 0.41463073 0.23339738
0.41620832 0.16271119 0.23557977
0.16270981 0.41549343 0.23787596
0.66570808 0.16405974 0.23585076
0.16455638 0.66777372 0.23435855
0.91493258 0.91526907 0.23556469
0.91273016 0.66693459 0.23525055
0.66516032 0.91467829 0.23565106
0.16538238 0.16300350 0.23608824
0.91309321 0.41493244 0.23602852
0.91522022 0.16450501 0.23583316
0.66599149 0.41451457 0.23547037
0.41545240 0.91425358 0.23575858
0.41575951 0.66556073 0.23550859
0.16529182 0.91493436 0.23546456
0.66481508 0.66486142 0.23581238
0.50630635 0.36270145 0.32068434
0.41691189 0.52260557 0.31502159
0.25137848 0.44930175 0.32141331
0.09006659 0.55059629 0.31902865
0.41354492 0.44162454 0.32682427
0.16121923 0.45247781 0.31711037
0.55696121 0.45149349 0.40433467
0.30000466 0.58169981 0.41831717
0.42859399 0.45235328 0.41238186
position of ions in cartesian coordinates (Angst):
11.05617902 6.38911075 29.05041719
9.67134594 8.78783122 29.04783821
8.28657323 6.38956452 29.04931553
6.89944988 8.79014183 29.04439405
12.44330231 3.98762312 0.00546331
11.05741846 1.58882200 29.04994800
9.67214225 3.98723214 29.04735275
2.74285880 1.58912435 0.00733661
15.21324504 8.79030486 29.04433536
13.82722122 6.38835280 29.05199910
12.44253034 8.78839934 29.04696141
5.51273668 6.38927859 29.04810985
8.28614598 1.58614221 29.04882222
6.89925734 3.98666325 29.04779667
5.51271133 1.58647250 0.00387501
4.12617802 3.98680900 0.00548451
12.44327534 7.18590754 2.28442096
11.05971924 4.78705428 2.28559613
9.67300578 7.18676342 2.28687066
13.83265886 4.78534233 2.29775921
11.05713385 9.58676041 2.28552757
4.13061923 2.39024279 2.30358713
8.28896542 9.58938864 2.28313365
12.45389674 2.39144846 2.29778565
8.28698878 4.78571400 2.27754048
6.90102351 7.18904763 2.27706779
5.51392271 4.78623201 2.28459731
15.21455886 7.18565665 2.27874702
9.67488821 2.38716147 2.28419493
13.82910492 9.58942772 2.28318420
6.89630779 2.38781706 2.28474083
16.60345984 9.59291874 2.27833826
5.50538659 3.18876920 4.55999953
4.13043976 5.58366701 4.55606583
2.75908895 3.19274414 4.59149263
12.44261973 5.58355419 4.54946890
6.90226763 0.78616001 4.54369677
11.06137083 7.98451527 4.54455904
4.12803766 0.78033025 4.55173383
13.83391365 7.98967188 4.53493543
9.67483313 5.57943254 4.54379903
8.29142737 3.17723680 4.52862961
6.90694975 5.59218290 4.52607939
11.06682934 3.18002076 4.54314332
8.28603467 7.98935022 4.53862364
1.36095890 0.79011882 4.54478827
5.51372007 7.99691883 4.52431765
9.67638318 0.78657893 4.54616332
6.90734435 3.98109225 6.78075649
5.51644124 1.56227749 6.84416018
4.10721432 3.98937550 6.91087003
8.29009569 1.57522565 6.85203309
5.52619018 6.41165401 6.80868079
15.21751394 8.78798974 6.84372207
13.81646621 6.40359707 6.83459554
12.44503898 8.78231734 6.84623133
2.73717959 1.56508412 6.85893246
12.42353004 3.98398913 6.85719745
11.05888010 1.57950092 6.85152177
9.68162160 3.97997694 6.84098185
9.67419794 8.77823948 6.84935504
8.29898651 6.39040590 6.84209223
6.90446653 8.78477601 6.84081305
11.05636406 6.38369145 6.85091806
7.62398503 3.48249135 9.31665308
7.51929808 5.01781666 9.15213654
5.27768971 4.31398733 9.33783142
4.05076215 5.28657059 9.26855129
7.03305454 4.24027431 9.49503285
4.29570947 4.34448238 9.21282064
8.67780460 4.33503140 11.74689680
6.55074529 5.58521218 12.15312213
7.25937630 4.34328671 11.98068707
--------------------------------------------------------------------------------------------------------
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 4707 (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 : 9008
total energy-change (2. order) : 0.4217889E+04 (-0.2538449E+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 268,
dipolmoment 0.000000 0.000000 -0.000146 electrons x Angstroem
Tr[quadrupol] -14403.783715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010837 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64137263
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400629.09992205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.65173024
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00099618
eigenvalues EBANDS = 2458.92192669
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4217.88871063 eV
energy without entropy = 4217.88970682 energy(sigma->0) = 4217.88904269
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4323311E+04 (-0.3929266E+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 268,
dipolmoment 0.000000 0.000000 -0.000146 electrons x Angstroem
Tr[quadrupol] -14403.783715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010837 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64137263
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400629.09992205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.65173024
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00190829
eigenvalues EBANDS = -1864.38785197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.42198014 eV
energy without entropy = -105.42007185 energy(sigma->0) = -105.42134404
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3217959E+03 (-0.3009111E+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 268,
dipolmoment 0.000000 0.000000 -0.000146 electrons x Angstroem
Tr[quadrupol] -14403.783715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010837 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64137263
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400629.09992205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.65173024
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01378172
eigenvalues EBANDS = -2186.19939243
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.21783059 eV
energy without entropy = -427.23161231 energy(sigma->0) = -427.22242449
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10888
total energy-change (2. order) :-0.8458956E+01 (-0.8359666E+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 268,
dipolmoment 0.000000 0.000000 -0.000146 electrons x Angstroem
Tr[quadrupol] -14403.783715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010837 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64137263
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400629.09992205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.65173024
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01385043
eigenvalues EBANDS = -2194.65841674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.67678618 eV
energy without entropy = -435.69063661 energy(sigma->0) = -435.68140299
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11120
total energy-change (2. order) :-0.2829729E+00 (-0.2822176E+00)
number of electron 674.0000008 magnetization 69.8762843
augmentation part 188.3655678 magnetization 53.6292972
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.000146 electrons x Angstroem
Tr[quadrupol] -14403.783715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010837 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10018E+02 rms(broyden)= 0.10018E+02
rms(prec ) = 0.10093E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64137263
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400629.09992205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.65173024
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01387610
eigenvalues EBANDS = -2194.94141531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.95975908 eV
energy without entropy = -435.97363519 energy(sigma->0) = -435.96438445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9710
total energy-change (2. order) : 0.4640453E+02 (-0.1093719E+02)
number of electron 674.0000009 magnetization 67.0878339
augmentation part 199.4898440 magnetization 51.0202737
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.868575 electrons x Angstroem
Tr[quadrupol] -14391.074042
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022071 eV
added-field ion interaction 43.913512 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72589E+01 rms(broyden)= 0.72582E+01
rms(prec ) = 0.77907E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9068
0.9068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.54365048
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -399771.50759371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.30921405
PAW double counting = 52131.91700633 -50423.87845950
entropy T*S EENTRO = 0.01257978
eigenvalues EBANDS = -2964.87430558
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.55523253 eV
energy without entropy = -389.56781231 energy(sigma->0) = -389.55942579
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11391
total energy-change (2. order) :-0.4290468E+03 (-0.4564420E+02)
number of electron 674.0000008 magnetization 65.5373064
augmentation part 181.0055720 magnetization 46.4892968
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -6.680642 electrons x Angstroem
Tr[quadrupol] -14391.121072
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.305689 eV
added-field ion interaction -477.288181 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15110E+02 rms(broyden)= 0.15109E+02
rms(prec ) = 0.20367E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6060
1.0661 0.1459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 875.05834031
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400635.45290339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.64594710
PAW double counting = 56071.62228414 -54396.47890791
entropy T*S EENTRO = 0.00284243
eigenvalues EBANDS = -1967.92232862
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -818.60205033 eV
energy without entropy = -818.60489276 energy(sigma->0) = -818.60299780
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10023
total energy-change (2. order) : 0.3211900E+03 (-0.1171502E+02)
number of electron 674.0000008 magnetization 62.7136151
augmentation part 195.7984381 magnetization 50.5525067
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 2.438647 electrons x Angstroem
Tr[quadrupol] -14406.062733
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.173981 eV
added-field ion interaction 130.569313 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91550E+01 rms(broyden)= 0.91547E+01
rms(prec ) = 0.10313E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6280
1.3987 0.3273 0.1579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.04754218
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400337.86158458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.40766139
PAW double counting = 58031.37630722 -56380.83127790
entropy T*S EENTRO = -0.01120774
eigenvalues EBANDS = -2528.46217675
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.41206057 eV
energy without entropy = -497.40085283 energy(sigma->0) = -497.40832466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10161
total energy-change (2. order) : 0.8096754E+02 (-0.6717390E+01)
number of electron 674.0000009 magnetization 60.1354411
augmentation part 200.3343609 magnetization 49.5116094
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.228698 electrons x Angstroem
Tr[quadrupol] -14380.947169
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001530 eV
added-field ion interaction -12.927228 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57167E+01 rms(broyden)= 0.57164E+01
rms(prec ) = 0.76163E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7100
1.6921 0.6530 0.3748 0.1202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.72345196
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -399709.84284178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.78103304
PAW double counting = 60790.66872661 -59169.80717607
entropy T*S EENTRO = -0.02263300
eigenvalues EBANDS = -2906.86775724
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.44452086 eV
energy without entropy = -416.42188786 energy(sigma->0) = -416.43697653
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10317
total energy-change (2. order) : 0.2431962E+02 (-0.4159413E+01)
number of electron 674.0000009 magnetization 58.4458879
augmentation part 199.9153568 magnetization 43.6373629
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -2.457002 electrons x Angstroem
Tr[quadrupol] -14409.836891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.176610 eV
added-field ion interaction -109.559775 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43374E+01 rms(broyden)= 0.43371E+01
rms(prec ) = 0.62192E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6877
1.8206 0.5684 0.5684 0.3575 0.1237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1243.91582527
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400388.15568860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.33367795
PAW double counting = 61300.11359582 -59672.14734310
entropy T*S EENTRO = -0.02797645
eigenvalues EBANDS = -2117.07966590
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.12489940 eV
energy without entropy = -392.09692295 energy(sigma->0) = -392.11557392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10288
total energy-change (2. order) : 0.6849542E+01 (-0.2323097E+01)
number of electron 674.0000008 magnetization 56.7684113
augmentation part 199.4376002 magnetization 40.3445178
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.952693 electrons x Angstroem
Tr[quadrupol] -14424.257360
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026553 eV
added-field ion interaction -33.953935 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43480E+01 rms(broyden)= 0.43477E+01
rms(prec ) = 0.54351E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6658
2.0966 0.6883 0.4306 0.4306 0.1249 0.2238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.67172170
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400627.75963043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.53923932
PAW double counting = 61780.94183377 -60154.55217602
entropy T*S EENTRO = -0.01528717
eigenvalues EBANDS = -1946.02373380
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.27535703 eV
energy without entropy = -385.26006986 energy(sigma->0) = -385.27026131
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9999
total energy-change (2. order) : 0.9773712E+01 (-0.7704956E+00)
number of electron 674.0000009 magnetization 55.7148698
augmentation part 200.5014210 magnetization 39.4443977
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.130996 electrons x Angstroem
Tr[quadrupol] -14415.528614
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000502 eV
added-field ion interaction -6.232051 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28584E+01 rms(broyden)= 0.28575E+01
rms(prec ) = 0.36215E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6396
2.0625 0.5636 0.5636 0.4530 0.4530 0.1244 0.2574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.41965719
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400422.81461581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.61533991
PAW double counting = 62512.73286386 -60895.24163014
entropy T*S EENTRO = 0.01048230
eigenvalues EBANDS = -2158.14641793
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.50164501 eV
energy without entropy = -375.51212731 energy(sigma->0) = -375.50513911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10166
total energy-change (2. order) : 0.5011729E+00 (-0.3384537E+00)
number of electron 674.0000009 magnetization 55.0511355
augmentation part 200.8709950 magnetization 39.0600485
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.230379 electrons x Angstroem
Tr[quadrupol] -14409.307409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001553 eV
added-field ion interaction 12.334884 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22825E+01 rms(broyden)= 0.22824E+01
rms(prec ) = 0.29050E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6060
2.0749 0.5488 0.5488 0.5449 0.1245 0.3844 0.3844 0.2370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.98554125
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400281.67782773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.12419869
PAW double counting = 62396.85293522 -60778.90885676
entropy T*S EENTRO = -0.00308001
eigenvalues EBANDS = -2316.29605843
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.00047214 eV
energy without entropy = -374.99739213 energy(sigma->0) = -374.99944547
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10146
total energy-change (2. order) : 0.9067645E+00 (-0.1359898E+00)
number of electron 674.0000009 magnetization 53.5345680
augmentation part 200.9350289 magnetization 37.7956577
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.314860 electrons x Angstroem
Tr[quadrupol] -14405.776592
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002900 eV
added-field ion interaction 13.100443 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14830E+01 rms(broyden)= 0.14829E+01
rms(prec ) = 0.17341E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6333
2.1154 0.7867 0.7867 0.5494 0.4443 0.4443 0.1245 0.2551 0.1930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.74975243
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400206.93674474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.46230979
PAW double counting = 62403.00033958 -60785.18395831
entropy T*S EENTRO = -0.01590889
eigenvalues EBANDS = -2389.09217308
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.09370761 eV
energy without entropy = -374.07779872 energy(sigma->0) = -374.08840464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10434
total energy-change (2. order) :-0.4057870E+01 (-0.1315784E+00)
number of electron 674.0000009 magnetization 51.4823336
augmentation part 201.1164181 magnetization 35.7317046
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.507159 electrons x Angstroem
Tr[quadrupol] -14398.978327
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007525 eV
added-field ion interaction 19.588319 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12666E+01 rms(broyden)= 0.12665E+01
rms(prec ) = 0.14093E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6398
2.0824 0.9612 0.9612 0.5454 0.5454 0.3655 0.3655 0.1245 0.2389 0.2082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.23300377
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400078.39043594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.84252226
PAW double counting = 62485.59779248 -60868.63396320
entropy T*S EENTRO = -0.00973714
eigenvalues EBANDS = -2523.71343572
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.15157788 eV
energy without entropy = -378.14184074 energy(sigma->0) = -378.14833217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10550
total energy-change (2. order) :-0.5382364E+01 (-0.1341355E+00)
number of electron 674.0000009 magnetization 48.4537091
augmentation part 201.0050914 magnetization 33.2294214
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.728859 electrons x Angstroem
Tr[quadrupol] -14397.074160
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015541 eV
added-field ion interaction 45.548301 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12653E+01 rms(broyden)= 0.12653E+01
rms(prec ) = 0.14869E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6669
1.8454 1.2302 1.2302 0.6660 0.6660 0.4003 0.4003 0.1245 0.3226 0.2610
0.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.18496922
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400041.73969334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.58982214
PAW double counting = 62460.94619225 -60842.40438929
entropy T*S EENTRO = -0.01191703
eigenvalues EBANDS = -2590.02160120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53394164 eV
energy without entropy = -383.52202461 energy(sigma->0) = -383.52996930
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11365
total energy-change (2. order) :-0.5921626E+01 (-0.2331565E+00)
number of electron 674.0000009 magnetization 46.4717681
augmentation part 200.5603367 magnetization 31.8750722
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.877026 electrons x Angstroem
Tr[quadrupol] -14397.499205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022502 eV
added-field ion interaction 62.657739 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93452E+00 rms(broyden)= 0.93449E+00
rms(prec ) = 0.99093E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6745
1.8381 1.8381 0.9302 0.6733 0.6733 0.6026 0.3704 0.3704 0.1245 0.2598
0.2268 0.1868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.28744670
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400058.17393123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.88133397
PAW double counting = 62361.83058625 -60740.07429704
entropy T*S EENTRO = -0.00587619
eigenvalues EBANDS = -2596.12350588
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.45556782 eV
energy without entropy = -389.44969163 energy(sigma->0) = -389.45360909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10357
total energy-change (2. order) :-0.2658874E+01 (-0.6410917E-01)
number of electron 674.0000009 magnetization 44.6053954
augmentation part 200.4744131 magnetization 30.3899224
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.989776 electrons x Angstroem
Tr[quadrupol] -14397.186014
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028660 eV
added-field ion interaction 76.619285 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63723E+00 rms(broyden)= 0.63722E+00
rms(prec ) = 0.65209E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6751
1.9233 1.9233 0.6579 0.6579 0.8381 0.7646 0.4060 0.4060 0.3948 0.1245
0.2495 0.2435 0.1870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1430.24283461
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400048.27644452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.94661286
PAW double counting = 62356.67144766 -60734.37396476
entropy T*S EENTRO = -0.01160789
eigenvalues EBANDS = -2621.23599588
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.11444230 eV
energy without entropy = -392.10283442 energy(sigma->0) = -392.11057301
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10548
total energy-change (2. order) :-0.2488498E+01 (-0.4152741E-01)
number of electron 674.0000009 magnetization 41.6586335
augmentation part 200.5014020 magnetization 28.0436067
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 1.070137 electrons x Angstroem
Tr[quadrupol] -14395.646604
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033503 eV
added-field ion interaction 76.454255 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64247E+00 rms(broyden)= 0.64246E+00
rms(prec ) = 0.69370E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7113
2.1213 2.1213 0.8722 0.8722 0.6939 0.6939 0.6767 0.3970 0.3970 0.1245
0.3121 0.2546 0.2343 0.1873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1430.07296226
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400022.22983472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.08057624
PAW double counting = 62373.28092670 -60751.42304952
entropy T*S EENTRO = -0.01449449
eigenvalues EBANDS = -2647.29270258
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.60294049 eV
energy without entropy = -394.58844600 energy(sigma->0) = -394.59810900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11545
total energy-change (2. order) :-0.3168305E+01 (-0.8682234E-01)
number of electron 674.0000009 magnetization 38.5112135
augmentation part 200.5188764 magnetization 25.9309744
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 1.110863 electrons x Angstroem
Tr[quadrupol] -14394.568667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.036101 eV
added-field ion interaction 76.049512 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71864E+00 rms(broyden)= 0.71863E+00
rms(prec ) = 0.81910E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7321
2.3178 2.3178 1.0590 1.0590 0.6698 0.6698 0.6568 0.3871 0.3871 0.3762
0.1245 0.2924 0.2500 0.2272 0.1868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1429.66562026
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400003.77402156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.92280330
PAW double counting = 62343.27803274 -60721.52337318
entropy T*S EENTRO = -0.01479633
eigenvalues EBANDS = -2666.24818649
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.77124565 eV
energy without entropy = -397.75644932 energy(sigma->0) = -397.76631354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11870
total energy-change (2. order) :-0.2771782E+01 (-0.9088556E-01)
number of electron 674.0000009 magnetization 34.4455401
augmentation part 200.4442143 magnetization 23.0224165
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 1.102218 electrons x Angstroem
Tr[quadrupol] -14394.302261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.035542 eV
added-field ion interaction 65.591819 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68148E+00 rms(broyden)= 0.68147E+00
rms(prec ) = 0.77517E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7741
2.6742 2.5664 1.2435 1.2435 0.6542 0.6542 0.6162 0.6162 0.3892 0.3892
0.1245 0.3349 0.2495 0.2364 0.1871 0.2058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1419.20848683
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400007.50381009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.03194770
PAW double counting = 62284.99613262 -60662.94850819
entropy T*S EENTRO = -0.01540107
eigenvalues EBANDS = -2653.23455107
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.54302767 eV
energy without entropy = -400.52762660 energy(sigma->0) = -400.53789398
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12313
total energy-change (2. order) :-0.3470524E+01 (-0.1250446E+00)
number of electron 674.0000009 magnetization 28.6864035
augmentation part 200.2995245 magnetization 18.7421330
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.989849 electrons x Angstroem
Tr[quadrupol] -14395.219248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028664 eV
added-field ion interaction 55.951571 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57920E+00 rms(broyden)= 0.57919E+00
rms(prec ) = 0.65478E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8502
4.1353 2.3948 1.3659 1.3659 0.6621 0.6621 0.6785 0.6785 0.3915 0.3915
0.4320 0.1245 0.2974 0.2541 0.2337 0.1872 0.1976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.57511612
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400030.96995212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.49477930
PAW double counting = 62184.71607338 -60562.01607337
entropy T*S EENTRO = -0.01711310
eigenvalues EBANDS = -2621.71905788
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.01355206 eV
energy without entropy = -403.99643896 energy(sigma->0) = -404.00784770
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12979
total energy-change (2. order) :-0.4368958E+01 (-0.1867598E+00)
number of electron 674.0000009 magnetization 25.6804923
augmentation part 200.0879921 magnetization 18.0901582
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.731839 electrons x Angstroem
Tr[quadrupol] -14396.959240
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015669 eV
added-field ion interaction 37.000393 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63089E+00 rms(broyden)= 0.63087E+00
rms(prec ) = 0.74652E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8550
4.6274 2.4604 1.4050 1.4050 0.6681 0.6681 0.6689 0.6689 0.5007 0.3910
0.3910 0.1245 0.2908 0.2719 0.2340 0.2340 0.1870 0.1928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.63693402
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400070.91406650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.22903806
PAW double counting = 62051.64477394 -60428.23368079
entropy T*S EENTRO = -0.02523831
eigenvalues EBANDS = -2564.64294622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.38251020 eV
energy without entropy = -408.35727189 energy(sigma->0) = -408.37409743
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11654
total energy-change (2. order) :-0.1581423E+01 (-0.5035621E-01)
number of electron 674.0000009 magnetization 25.1060860
augmentation part 199.9884761 magnetization 18.9466068
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.624407 electrons x Angstroem
Tr[quadrupol] -14399.599792
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011406 eV
added-field ion interaction 53.924808 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58225E+00 rms(broyden)= 0.58224E+00
rms(prec ) = 0.67110E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8179
4.5865 2.4279 1.3922 1.3922 0.6667 0.6667 0.6796 0.6796 0.5128 0.3909
0.3909 0.1245 0.3018 0.2739 0.2436 0.2354 0.1871 0.1944 0.1924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1407.56561175
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400101.30088009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.99230948
PAW double counting = 61981.83340725 -60358.12764591
entropy T*S EENTRO = -0.02457375
eigenvalues EBANDS = -2551.82483767
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.96393333 eV
energy without entropy = -409.93935958 energy(sigma->0) = -409.95574208
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10524
total energy-change (2. order) :-0.3585727E+00 (-0.3811510E-02)
number of electron 674.0000009 magnetization 25.5802844
augmentation part 199.9756979 magnetization 19.7003514
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.624036 electrons x Angstroem
Tr[quadrupol] -14400.580635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011393 eV
added-field ion interaction 65.064012 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55124E+00 rms(broyden)= 0.55124E+00
rms(prec ) = 0.62311E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8181
4.6071 2.4009 1.3792 1.3792 0.7737 0.6680 0.6680 0.6884 0.6884 0.5597
0.3904 0.3904 0.1245 0.3009 0.3009 0.2472 0.2350 0.1870 0.1944 0.1791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1418.70482920
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400107.94061979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.66219022
PAW double counting = 61968.67993686 -60344.94046977
entropy T*S EENTRO = -0.02552755
eigenvalues EBANDS = -2556.38552084
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.32250607 eV
energy without entropy = -410.29697852 energy(sigma->0) = -410.31399689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10228
total energy-change (2. order) : 0.1328351E+00 (-0.1013980E-02)
number of electron 674.0000009 magnetization 27.5685239
augmentation part 199.9817635 magnetization 21.4234680
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.674501 electrons x Angstroem
Tr[quadrupol] -14400.646016
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013310 eV
added-field ion interaction 76.363085 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52822E+00 rms(broyden)= 0.52822E+00
rms(prec ) = 0.58691E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8532
4.6202 2.3563 1.9674 1.3533 1.3533 0.6695 0.6695 0.7208 0.7208 0.5956
0.3914 0.3914 0.1245 0.3260 0.3260 0.2585 0.2585 0.2344 0.2027 0.1870
0.1908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1430.00198504
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400103.54991882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.74980915
PAW double counting = 61978.36741146 -60354.63372364
entropy T*S EENTRO = -0.02694249
eigenvalues EBANDS = -2572.02096728
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.18967097 eV
energy without entropy = -410.16272848 energy(sigma->0) = -410.18069014
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12130
total energy-change (2. order) : 0.7107864E+00 (-0.9215419E-02)
number of electron 674.0000009 magnetization 30.6703559
augmentation part 200.0103320 magnetization 23.3657035
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.802322 electrons x Angstroem
Tr[quadrupol] -14400.195833
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018832 eV
added-field ion interaction 95.621918 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47286E+00 rms(broyden)= 0.47285E+00
rms(prec ) = 0.51196E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9383
4.8402 3.7938 2.2854 1.3304 1.3304 0.8088 0.8088 0.6693 0.6693 0.6104
0.6104 0.3899 0.3899 0.3773 0.1245 0.3050 0.2592 0.2475 0.2351 0.1872
0.1953 0.1739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1449.25529537
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400085.55931981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.38578860
PAW double counting = 62012.92998928 -60389.19414234
entropy T*S EENTRO = -0.02508229
eigenvalues EBANDS = -2609.19408902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.47888460 eV
energy without entropy = -409.45380231 energy(sigma->0) = -409.47052384
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13420
total energy-change (2. order) :-0.1530933E+00 (-0.1216220E-01)
number of electron 674.0000009 magnetization 35.3291225
augmentation part 200.0583876 magnetization 26.4289930
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.814626 electrons x Angstroem
Tr[quadrupol] -14396.819883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019414 eV
added-field ion interaction 65.491336 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64615E+00 rms(broyden)= 0.64614E+00
rms(prec ) = 0.77741E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0465
6.1986 5.0856 2.3703 1.3631 1.3631 0.9005 0.9005 0.6649 0.6649 0.6222
0.6222 0.4922 0.3893 0.3893 0.1245 0.3166 0.3166 0.2498 0.2466 0.2342
0.1872 0.1950 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1419.12413170
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400056.24124554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.59714907
PAW double counting = 62055.10157315 -60431.63223854
entropy T*S EENTRO = -0.01626751
eigenvalues EBANDS = -2608.48775580
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.63197786 eV
energy without entropy = -409.61571035 energy(sigma->0) = -409.62655536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13921
total energy-change (2. order) : 0.1223331E+01 (-0.1673063E-01)
number of electron 674.0000009 magnetization 30.8977924
augmentation part 200.0651642 magnetization 20.6129514
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.916221 electrons x Angstroem
Tr[quadrupol] -14394.359893
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024559 eV
added-field ion interaction 57.257021 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72752E+00 rms(broyden)= 0.72752E+00
rms(prec ) = 0.82296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9353
5.8326 3.1751 2.3049 1.3899 1.3899 0.6805 0.8817 0.8817 0.6662 0.6662
0.5908 0.5908 0.5665 0.3893 0.3893 0.1245 0.3212 0.3212 0.2512 0.2467
0.2344 0.1872 0.1950 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1410.88467248
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400029.41752215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.22276181
PAW double counting = 62083.20045413 -60459.73996751
entropy T*S EENTRO = -0.00599796
eigenvalues EBANDS = -2627.47572316
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.40864674 eV
energy without entropy = -408.40264878 energy(sigma->0) = -408.40664742
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12918
total energy-change (2. order) :-0.1355033E+01 (-0.1652255E-01)
number of electron 674.0000009 magnetization 21.1879406
augmentation part 200.0448984 magnetization 12.0562779
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.785324 electrons x Angstroem
Tr[quadrupol] -14397.585642
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018043 eV
added-field ion interaction 72.508051 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65198E+00 rms(broyden)= 0.65198E+00
rms(prec ) = 0.76302E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0438
9.0378 2.2846 1.8286 1.8286 1.4932 1.4932 0.9418 0.9418 0.6644 0.6644
0.6945 0.5574 0.5574 0.3887 0.3887 0.1245 0.3393 0.3158 0.2668 0.2481
0.2481 0.2341 0.1872 0.1950 0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.14221839
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400063.70667732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.75022412
PAW double counting = 62039.86127708 -60416.39880684
entropy T*S EENTRO = -0.01135584
eigenvalues EBANDS = -2608.32323505
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.76367986 eV
energy without entropy = -409.75232402 energy(sigma->0) = -409.75989458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16335
total energy-change (2. order) :-0.2602772E+01 (-0.1383372E+00)
number of electron 674.0000009 magnetization 15.3535740
augmentation part 199.9372645 magnetization 10.3931265
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.146961 electrons x Angstroem
Tr[quadrupol] -14402.209407
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000632 eV
added-field ion interaction 6.553109 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72764E+00 rms(broyden)= 0.72762E+00
rms(prec ) = 0.84703E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1277
11.2700 2.0882 2.0882 2.2742 1.5376 1.5376 0.9891 0.9891 0.6640 0.6640
0.5751 0.5751 0.5830 0.3890 0.3890 0.4321 0.1245 0.3555 0.3070 0.2521
0.2472 0.2344 0.1872 0.1947 0.2012 0.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.20468730
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400162.78921720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.38012085
PAW double counting = 61923.11299715 -60299.67069622
entropy T*S EENTRO = -0.01965935
eigenvalues EBANDS = -2443.50735984
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.36645169 eV
energy without entropy = -412.34679235 energy(sigma->0) = -412.35989858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15173
total energy-change (2. order) :-0.1034976E+01 (-0.3821794E-01)
number of electron 674.0000009 magnetization 6.3455736
augmentation part 199.8622637 magnetization 3.7086775
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.160415 electrons x Angstroem
Tr[quadrupol] -14407.046285
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000753 eV
added-field ion interaction -5.238552 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58421E+00 rms(broyden)= 0.58419E+00
rms(prec ) = 0.59828E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2090
13.9153 2.1777 2.1777 2.2055 1.5977 1.5977 1.0170 1.0170 0.6645 0.6645
0.6319 0.6319 0.5091 0.5091 0.3893 0.3893 0.1245 0.3549 0.3080 0.2927
0.2524 0.2439 0.2346 0.1951 0.1872 0.1717 0.1838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.41290512
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400234.64750119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.30991317
PAW double counting = 61869.66644325 -60246.23582148
entropy T*S EENTRO = -0.00533571
eigenvalues EBANDS = -2359.82470642
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.40142765 eV
energy without entropy = -413.39609194 energy(sigma->0) = -413.39964908
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15269
total energy-change (2. order) :-0.2207888E+01 (-0.4427318E-01)
number of electron 674.0000009 magnetization 5.0573105
augmentation part 199.8431392 magnetization 3.9739327
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.553422 electrons x Angstroem
Tr[quadrupol] -14413.128920
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008960 eV
added-field ion interaction -34.584744 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41095E+00 rms(broyden)= 0.41093E+00
rms(prec ) = 0.47566E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1881
14.4053 2.1623 2.1623 2.1758 1.6141 1.6141 1.0092 1.0092 0.6646 0.6646
0.6459 0.6459 0.4699 0.4699 0.3904 0.3904 0.1245 0.3453 0.3099 0.2546
0.2546 0.2544 0.2544 0.2340 0.1720 0.1957 0.1871 0.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.05850600
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400324.36056396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.25084438
PAW double counting = 61824.33490584 -60201.19309286
entropy T*S EENTRO = 0.01022576
eigenvalues EBANDS = -2240.63281667
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.60931590 eV
energy without entropy = -415.61954166 energy(sigma->0) = -415.61272449
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10900
total energy-change (2. order) :-0.2115844E+00 (-0.1895052E-02)
number of electron 674.0000009 magnetization 5.1215477
augmentation part 199.8513948 magnetization 4.3104226
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.582810 electrons x Angstroem
Tr[quadrupol] -14413.569903
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009937 eV
added-field ion interaction -45.115743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39719E+00 rms(broyden)= 0.39719E+00
rms(prec ) = 0.47703E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1992
14.8654 2.2207 2.2207 2.1276 1.6427 1.6427 0.9903 0.9903 0.6627 0.6627
0.6369 0.6369 0.5639 0.5639 0.5175 0.5175 0.3895 0.3895 0.3499 0.1245
0.3073 0.2849 0.2514 0.2458 0.2344 0.1951 0.1872 0.1718 0.1824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.52652943
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400332.64243726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.03282830
PAW double counting = 61827.94513574 -60204.98234119
entropy T*S EENTRO = 0.00751425
eigenvalues EBANDS = -2221.63080514
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82090026 eV
energy without entropy = -415.82841451 energy(sigma->0) = -415.82340501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10600
total energy-change (2. order) :-0.6262564E-01 (-0.1256842E-02)
number of electron 674.0000009 magnetization 4.8009209
augmentation part 199.8795083 magnetization 4.0175420
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.566125 electrons x Angstroem
Tr[quadrupol] -14413.279807
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009376 eV
added-field ion interaction -47.202302 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37565E+00 rms(broyden)= 0.37565E+00
rms(prec ) = 0.45271E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2568
16.4611 2.2876 2.2876 1.8581 1.8581 1.8098 1.0386 1.0386 0.9134 0.9134
0.6637 0.6637 0.5969 0.5969 0.5705 0.5705 0.3890 0.3890 0.1245 0.3536
0.3080 0.3080 0.2507 0.2480 0.2340 0.2340 0.1951 0.1872 0.1718 0.1823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.44053148
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400324.67274850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.90799519
PAW double counting = 61844.25427870 -60221.51534313
entropy T*S EENTRO = 0.00683422
eigenvalues EBANDS = -2227.22774947
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.88352591 eV
energy without entropy = -415.89036013 energy(sigma->0) = -415.88580398
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12328
total energy-change (2. order) :-0.3028163E+00 (-0.4545866E-02)
number of electron 674.0000009 magnetization 4.2261985
augmentation part 199.9493738 magnetization 3.5695160
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.579144 electrons x Angstroem
Tr[quadrupol] -14413.000860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009812 eV
added-field ion interaction -50.015782 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31817E+00 rms(broyden)= 0.31816E+00
rms(prec ) = 0.37291E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2731
17.6178 2.2140 2.2140 2.0661 2.0661 1.5613 1.2116 1.2116 0.8973 0.8973
0.6640 0.6640 0.5893 0.5893 0.5668 0.5668 0.3888 0.3888 0.3573 0.3573
0.1245 0.3078 0.2775 0.2522 0.2453 0.2345 0.1718 0.1872 0.1950 0.1981
0.1820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.62661510
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400306.49280719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.39240428
PAW double counting = 61886.48008938 -60264.37729146
entropy T*S EENTRO = 0.00781610
eigenvalues EBANDS = -2241.74584407
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.18634225 eV
energy without entropy = -416.19415835 energy(sigma->0) = -416.18894762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11482
total energy-change (2. order) :-0.2446054E+00 (-0.2313487E-02)
number of electron 674.0000009 magnetization 3.2116536
augmentation part 199.9959702 magnetization 2.6252067
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.589646 electrons x Angstroem
Tr[quadrupol] -14412.942775
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010172 eV
added-field ion interaction -50.922798 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24117E+00 rms(broyden)= 0.24117E+00
rms(prec ) = 0.28369E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3171
19.4204 2.3162 2.3162 1.9903 1.9903 1.4208 1.4208 1.4393 0.8905 0.8905
0.6648 0.6648 0.6511 0.6511 0.5811 0.5376 0.5376 0.3888 0.3888 0.3598
0.1245 0.3053 0.3053 0.2344 0.2540 0.2511 0.2439 0.1951 0.1872 0.1827
0.1715 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.71924045
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400294.44983363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.98061387
PAW double counting = 61907.02454958 -60285.29052509
entropy T*S EENTRO = 0.00504139
eigenvalues EBANDS = -2252.34270978
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43094760 eV
energy without entropy = -416.43598899 energy(sigma->0) = -416.43262807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10857
total energy-change (2. order) :-0.2279434E+00 (-0.1645895E-02)
number of electron 674.0000009 magnetization 2.3817174
augmentation part 200.0401280 magnetization 1.9853375
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.596652 electrons x Angstroem
Tr[quadrupol] -14413.016306
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010415 eV
added-field ion interaction -49.747593 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20164E+00 rms(broyden)= 0.20164E+00
rms(prec ) = 0.24463E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3443
20.7112 2.4442 2.4442 1.9068 1.9068 1.5536 1.4881 1.4881 0.9077 0.9077
0.6659 0.6659 0.7097 0.7097 0.6101 0.5504 0.5504 0.3891 0.3891 0.4011
0.1245 0.3417 0.3085 0.3085 0.2524 0.2465 0.2345 0.2395 0.1951 0.1872
0.1827 0.1718 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.89420210
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400281.83725321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.60383195
PAW double counting = 61911.64413658 -60290.14223307
entropy T*S EENTRO = 0.00443423
eigenvalues EBANDS = -2265.74868518
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.65889099 eV
energy without entropy = -416.66332522 energy(sigma->0) = -416.66036907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10614
total energy-change (2. order) :-0.1218097E+00 (-0.1044258E-02)
number of electron 674.0000009 magnetization 2.2289564
augmentation part 200.0752549 magnetization 2.0014825
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.574876 electrons x Angstroem
Tr[quadrupol] -14412.814713
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009668 eV
added-field ion interaction -46.216782 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19030E+00 rms(broyden)= 0.19030E+00
rms(prec ) = 0.24144E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3422
21.0742 2.4931 2.4931 1.8857 1.8857 1.7426 1.4962 1.4962 0.9302 0.9302
0.7687 0.7687 0.6663 0.6663 0.5912 0.5912 0.5345 0.5345 0.3890 0.3890
0.1245 0.3553 0.3553 0.3036 0.2945 0.2513 0.2474 0.2347 0.2389 0.1951
0.1872 0.1827 0.1718 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.42575984
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400265.22651067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.36546325
PAW double counting = 61905.52247972 -60284.08263536
entropy T*S EENTRO = 0.00327710
eigenvalues EBANDS = -2285.71121020
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78070071 eV
energy without entropy = -416.78397781 energy(sigma->0) = -416.78179307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10617
total energy-change (2. order) :-0.5417891E-01 (-0.7087860E-03)
number of electron 674.0000009 magnetization 2.2785698
augmentation part 200.1000266 magnetization 2.0671971
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.516922 electrons x Angstroem
Tr[quadrupol] -14412.093762
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007817 eV
added-field ion interaction -40.015274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17045E+00 rms(broyden)= 0.17045E+00
rms(prec ) = 0.21598E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3351
21.1921 2.6079 2.6079 1.8740 1.8740 1.8925 1.4778 1.4778 0.9744 0.9744
0.8397 0.8397 0.6652 0.6652 0.6069 0.6069 0.5365 0.5365 0.4592 0.3888
0.3888 0.3595 0.1245 0.3034 0.3034 0.2745 0.2524 0.2452 0.2347 0.2389
0.1951 0.1872 0.1827 0.1718 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.62911868
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400242.60803409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.21582516
PAW double counting = 61904.92468997 -60283.49587357
entropy T*S EENTRO = 0.00283354
eigenvalues EBANDS = -2314.42611492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83487962 eV
energy without entropy = -416.83771316 energy(sigma->0) = -416.83582413
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10996
total energy-change (2. order) :-0.9626124E-01 (-0.7464141E-03)
number of electron 674.0000009 magnetization 2.3277933
augmentation part 200.1187122 magnetization 2.0825154
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.436863 electrons x Angstroem
Tr[quadrupol] -14411.385326
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005583 eV
added-field ion interaction -24.693805 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14227E+00 rms(broyden)= 0.14227E+00
rms(prec ) = 0.17626E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3407
21.4475 2.8015 2.8015 1.8821 1.8821 2.0938 1.4350 1.4350 1.1230 1.1230
0.8707 0.8707 0.6649 0.6649 0.5824 0.5824 0.5941 0.5941 0.5263 0.3889
0.3889 0.3580 0.1245 0.3278 0.3089 0.2974 0.2520 0.2467 0.2348 0.2392
0.2200 0.1951 0.1872 0.1827 0.1718 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.95282117
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400214.97726439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.02080581
PAW double counting = 61906.43278339 -60284.99723892
entropy T*S EENTRO = 0.00324972
eigenvalues EBANDS = -2357.28897325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93114086 eV
energy without entropy = -416.93439057 energy(sigma->0) = -416.93222409
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11314
total energy-change (2. order) :-0.1389772E+00 (-0.7596316E-03)
number of electron 674.0000009 magnetization 2.2945513
augmentation part 200.1386453 magnetization 2.0027729
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.337081 electrons x Angstroem
Tr[quadrupol] -14410.191335
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003324 eV
added-field ion interaction -16.036445 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11946E+00 rms(broyden)= 0.11946E+00
rms(prec ) = 0.14290E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3339
21.6566 2.9255 2.9255 2.2777 1.8946 1.8946 1.4267 1.4267 1.1853 1.1853
0.8740 0.8740 0.6651 0.6651 0.6157 0.6157 0.5764 0.5764 0.5338 0.3890
0.3890 0.1245 0.3662 0.3542 0.3063 0.3063 0.2699 0.2522 0.2461 0.2346
0.2394 0.1951 0.1872 0.1718 0.1828 0.1675 0.1790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.61244112
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400184.17749132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.77945819
PAW double counting = 61909.45363018 -60288.02098659
entropy T*S EENTRO = 0.00231799
eigenvalues EBANDS = -2396.64216321
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07011803 eV
energy without entropy = -417.07243602 energy(sigma->0) = -417.07089069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11355
total energy-change (2. order) :-0.1297415E+00 (-0.7117414E-03)
number of electron 674.0000009 magnetization 2.1988424
augmentation part 200.1573344 magnetization 1.8756004
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.248643 electrons x Angstroem
Tr[quadrupol] -14408.735176
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001809 eV
added-field ion interaction -12.570932 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83842E-01 rms(broyden)= 0.83840E-01
rms(prec ) = 0.90434E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3326
21.8234 3.0247 3.0247 2.4528 1.9045 1.9045 1.4475 1.4475 1.2363 1.2363
0.8680 0.8680 0.6653 0.6653 0.6422 0.6422 0.5831 0.5831 0.5489 0.5489
0.3889 0.3889 0.1245 0.3660 0.3492 0.3030 0.3030 0.2535 0.2507 0.2458
0.2348 0.2377 0.1951 0.1872 0.1827 0.1718 0.1673 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.07946952
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400151.68646159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.54493643
PAW double counting = 61912.94287572 -60291.52088080
entropy T*S EENTRO = 0.00291965
eigenvalues EBANDS = -2432.48539403
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19985949 eV
energy without entropy = -417.20277914 energy(sigma->0) = -417.20083271
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10853
total energy-change (2. order) :-0.1255942E+00 (-0.4040718E-03)
number of electron 674.0000009 magnetization 1.9921069
augmentation part 200.1732495 magnetization 1.6549352
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.179206 electrons x Angstroem
Tr[quadrupol] -14407.647708
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000940 eV
added-field ion interaction -8.525629 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69686E-01 rms(broyden)= 0.69685E-01
rms(prec ) = 0.71015E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3399
21.9064 3.2796 3.2796 2.5561 1.9145 1.9145 1.5847 1.5847 1.2406 1.2406
0.8304 0.8304 0.6652 0.6652 0.7420 0.7420 0.5886 0.5886 0.6100 0.6100
0.3889 0.3889 0.4115 0.1245 0.3503 0.3212 0.3084 0.2979 0.2515 0.2499
0.2448 0.2347 0.2366 0.1951 0.1872 0.1827 0.1718 0.1678 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.12564120
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400126.88152898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34390805
PAW double counting = 61918.05904868 -60296.67498609
entropy T*S EENTRO = 0.00262275
eigenvalues EBANDS = -2461.22283491
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32545369 eV
energy without entropy = -417.32807644 energy(sigma->0) = -417.32632794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11948
total energy-change (2. order) :-0.4957488E-02 (-0.7402457E-03)
number of electron 674.0000009 magnetization 1.3781545
augmentation part 200.1945308 magnetization 1.0389483
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.063018 electrons x Angstroem
Tr[quadrupol] -14405.938825
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000116 eV
added-field ion interaction -1.681903 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62372E-01 rms(broyden)= 0.62369E-01
rms(prec ) = 0.64677E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3702
22.1813 3.7910 3.7910 2.2406 2.2406 1.9255 1.9255 1.4228 1.3281 1.3281
0.8946 0.8946 0.8374 0.8374 0.6652 0.6652 0.6446 0.6446 0.5822 0.5822
0.5700 0.3889 0.3889 0.1245 0.3605 0.3566 0.3076 0.3076 0.2967 0.2518
0.2480 0.2425 0.2347 0.2367 0.1951 0.1872 0.1827 0.1718 0.1677 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.97019020
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400088.34717803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23584972
PAW double counting = 61930.42683486 -60309.12608670
entropy T*S EENTRO = 0.00244733
eigenvalues EBANDS = -2506.41514417
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33041118 eV
energy without entropy = -417.33285851 energy(sigma->0) = -417.33122696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11573
total energy-change (2. order) :-0.1852123E-01 (-0.5728995E-03)
number of electron 674.0000009 magnetization 0.6078971
augmentation part 200.2076144 magnetization 0.3612778
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.001537 electrons x Angstroem
Tr[quadrupol] -14404.636926
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.041017 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50272E-01 rms(broyden)= 0.50271E-01
rms(prec ) = 0.54128E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3963
22.5954 5.0518 3.3805 2.5355 2.5355 1.9256 1.9256 1.3908 1.3908 1.2875
0.9474 0.9474 0.8409 0.8409 0.6652 0.6652 0.6877 0.6397 0.6397 0.5816
0.5816 0.3889 0.3889 0.3985 0.1245 0.3653 0.3410 0.3100 0.3012 0.2901
0.2519 0.2476 0.2428 0.2349 0.2360 0.1951 0.1872 0.1827 0.1718 0.1677
0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.61119216
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400061.32738460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14803628
PAW double counting = 61943.81537134 -60322.63690345
entropy T*S EENTRO = 0.00173230
eigenvalues EBANDS = -2534.88365206
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34893241 eV
energy without entropy = -417.35066471 energy(sigma->0) = -417.34950984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11623
total energy-change (2. order) :-0.8920874E-01 (-0.6424210E-03)
number of electron 674.0000009 magnetization 0.3294103
augmentation part 200.2153281 magnetization 0.2314194
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.025954 electrons x Angstroem
Tr[quadrupol] -14403.913410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction 0.692699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32897E-01 rms(broyden)= 0.32895E-01
rms(prec ) = 0.34839E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4106
22.8453 6.1962 2.7159 2.7159 2.6932 1.9257 1.9257 1.4401 1.4401 1.2834
1.0422 1.0422 0.8504 0.8504 0.8721 0.6652 0.6652 0.6225 0.6225 0.5813
0.5813 0.5316 0.3889 0.3889 0.1245 0.3786 0.3563 0.3282 0.3036 0.3036
0.2781 0.2517 0.2477 0.2424 0.2347 0.2362 0.1951 0.1872 0.1827 0.1718
0.1677 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.34488925
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400045.59027393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02338041
PAW double counting = 61950.19727858 -60329.09517818
entropy T*S EENTRO = 0.00112132
eigenvalues EBANDS = -2551.24203421
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43814115 eV
energy without entropy = -417.43926247 energy(sigma->0) = -417.43851492
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11437
total energy-change (2. order) :-0.9128786E-01 (-0.5323912E-03)
number of electron 674.0000009 magnetization 0.2301618
augmentation part 200.2164649 magnetization 0.2031759
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.036265 electrons x Angstroem
Tr[quadrupol] -14403.505011
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction 0.967883 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30199E-01 rms(broyden)= 0.30198E-01
rms(prec ) = 0.35597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4131
22.9867 6.7906 2.7555 2.7555 2.3473 1.9263 1.9263 1.4498 1.4498 1.3346
1.3346 1.0589 1.0589 0.8549 0.8549 0.6652 0.6652 0.6263 0.6263 0.5827
0.5827 0.5599 0.4663 0.3889 0.3889 0.3750 0.1245 0.3489 0.3152 0.3061
0.3021 0.2711 0.2518 0.2477 0.2425 0.2348 0.2360 0.1951 0.1872 0.1827
0.1718 0.1677 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.62005448
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400037.12531700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93144731
PAW double counting = 61948.49031934 -60327.36930765
entropy T*S EENTRO = 0.00134930
eigenvalues EBANDS = -2560.00065039
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52942901 eV
energy without entropy = -417.53077831 energy(sigma->0) = -417.52987877
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11652
total energy-change (2. order) :-0.6576615E-01 (-0.5296332E-03)
number of electron 674.0000009 magnetization 0.1022635
augmentation part 200.2166246 magnetization 0.1054327
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.042926 electrons x Angstroem
Tr[quadrupol] -14403.141105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000054 eV
added-field ion interaction 1.273718 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25697E-01 rms(broyden)= 0.25696E-01
rms(prec ) = 0.29165E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4349
23.1510 7.6225 2.7240 2.7240 2.2773 2.2773 1.9258 1.9258 1.5566 1.3784
1.3784 1.0315 1.0315 0.8514 0.8514 0.6652 0.6652 0.6426 0.6426 0.5815
0.5815 0.6023 0.6023 0.3889 0.3889 0.3862 0.1245 0.3579 0.3402 0.3057
0.3057 0.2961 0.2676 0.2515 0.2479 0.2423 0.2347 0.2362 0.1951 0.1872
0.1827 0.1718 0.1677 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.92587371
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400030.72115964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87461701
PAW double counting = 61946.88751669 -60325.74082511
entropy T*S EENTRO = 0.00114388
eigenvalues EBANDS = -2566.74503732
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59519516 eV
energy without entropy = -417.59633904 energy(sigma->0) = -417.59557645
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11739
total energy-change (2. order) :-0.5566165E-01 (-0.4304186E-03)
number of electron 674.0000009 magnetization 0.1115418
augmentation part 200.2126220 magnetization 0.1379935
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.045117 electrons x Angstroem
Tr[quadrupol] -14402.831388
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000060 eV
added-field ion interaction 1.473342 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23608E-01 rms(broyden)= 0.23607E-01
rms(prec ) = 0.25117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4454
23.3432 7.3660 2.8717 1.9710 1.9710 2.0618 2.0618 1.8779 1.1880 1.1880
0.8382 0.8382 0.7800 0.7800 0.6138 0.6138 0.6206 0.6206 0.5353 0.5194
0.4745 0.1185 0.3700 0.3700 0.3223 0.3223 0.3016 0.3016 0.1668 0.1679
0.1712 0.1832 0.1891 0.1964 0.2829 0.2541 0.2426 0.2358 0.2358 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.12549263
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400026.37111144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83105848
PAW double counting = 61946.12158726 -60324.95711049
entropy T*S EENTRO = 0.00122412
eigenvalues EBANDS = -2571.32467298
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.65085681 eV
energy without entropy = -417.65208092 energy(sigma->0) = -417.65126485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10841
total energy-change (2. order) :-0.1743168E-01 (-0.1109924E-03)
number of electron 674.0000009 magnetization 0.0160533
augmentation part 200.2015669 magnetization 0.0360595
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.027329 electrons x Angstroem
Tr[quadrupol] -14402.915042
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction 0.892449 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15070E-01 rms(broyden)= 0.15068E-01
rms(prec ) = 0.15651E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4780
23.4250 9.2137 2.8087 1.9471 1.9471 2.2068 2.2068 1.5881 1.2755 1.2755
1.0404 0.8297 0.8297 0.7567 0.6153 0.6153 0.6638 0.6638 0.5919 0.5919
0.4695 0.1190 0.3809 0.3809 0.3558 0.3183 0.3183 0.3009 0.3009 0.1668
0.1679 0.1712 0.1832 0.1891 0.1964 0.2735 0.2359 0.2359 0.2422 0.2479
0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.54463731
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400030.94805902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83927333
PAW double counting = 61939.26988354 -60318.02066897
entropy T*S EENTRO = 0.00117062
eigenvalues EBANDS = -2566.27720091
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66828849 eV
energy without entropy = -417.66945911 energy(sigma->0) = -417.66867869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11351
total energy-change (2. order) :-0.4812085E-01 (-0.1458879E-03)
number of electron 674.0000009 magnetization -0.0885393
augmentation part 200.1982128 magnetization -0.0626050
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.037480 electrons x Angstroem
Tr[quadrupol] -14402.668529
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction 2.565901 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11503E-01 rms(broyden)= 0.11503E-01
rms(prec ) = 0.12569E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4894
23.6040 9.8755 2.8441 2.3122 2.3122 1.9338 1.9338 1.3855 1.3855 1.3748
1.3748 0.8315 0.8315 0.7369 0.7369 0.6129 0.6129 0.6804 0.6040 0.6040
0.4697 0.4697 0.1243 0.3782 0.3782 0.3501 0.3260 0.3093 0.3021 0.3021
0.1668 0.1679 0.1710 0.1833 0.1895 0.1967 0.2739 0.2359 0.2359 0.2424
0.2477 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.21806934
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400026.67536961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78924276
PAW double counting = 61940.11178940 -60318.85894831
entropy T*S EENTRO = 0.00120843
eigenvalues EBANDS = -2572.22507697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71640934 eV
energy without entropy = -417.71761777 energy(sigma->0) = -417.71681215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10965
total energy-change (2. order) :-0.3880217E-01 (-0.6515800E-04)
number of electron 674.0000009 magnetization -0.1159109
augmentation part 200.1976805 magnetization -0.0803471
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.019982 electrons x Angstroem
Tr[quadrupol] -14402.625030
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 1.069897 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13873E-01 rms(broyden)= 0.13872E-01
rms(prec ) = 0.19193E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4863
23.6423 10.1780 2.8463 1.9407 1.9407 2.3705 2.3705 1.5897 1.5897 1.3320
1.3320 0.8296 0.8296 0.7829 0.7829 0.6228 0.6228 0.6595 0.6595 0.5622
0.5622 0.4758 0.1236 0.3788 0.3788 0.3820 0.3464 0.1705 0.1668 0.1679
0.1830 0.1891 0.1963 0.3231 0.2972 0.2972 0.3045 0.2743 0.2359 0.2359
0.2422 0.2478 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.72209528
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400026.88050940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75117892
PAW double counting = 61938.56898311 -60317.31949110
entropy T*S EENTRO = 0.00119969
eigenvalues EBANDS = -2570.52134363
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75521151 eV
energy without entropy = -417.75641121 energy(sigma->0) = -417.75561141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10412
total energy-change (2. order) :-0.3100176E-01 (-0.2894165E-04)
number of electron 674.0000009 magnetization -0.0777681
augmentation part 200.1994736 magnetization -0.0372410
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.010709 electrons x Angstroem
Tr[quadrupol] -14402.656438
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.828970 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13530E-01 rms(broyden)= 0.13530E-01
rms(prec ) = 0.18967E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4969
23.5496 10.8370 2.7817 2.5351 2.5351 1.9449 1.9449 1.7404 1.7404 1.3573
1.3573 0.8285 0.8285 0.8726 0.8726 0.7042 0.7042 0.6001 0.6001 0.6033
0.6033 0.4694 0.4694 0.4117 0.1336 0.3825 0.3522 0.3522 0.1668 0.1690
0.1690 0.1831 0.1899 0.1978 0.3174 0.2975 0.2975 0.2814 0.2729 0.2354
0.2365 0.2420 0.2476 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.48117607
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400027.94112899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72050577
PAW double counting = 61937.78901832 -60316.55026956
entropy T*S EENTRO = 0.00125979
eigenvalues EBANDS = -2569.20945029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78621328 eV
energy without entropy = -417.78747306 energy(sigma->0) = -417.78663321
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11410
total energy-change (2. order) :-0.3632969E-01 (-0.4221380E-04)
number of electron 674.0000009 magnetization 0.0671878
augmentation part 200.1998050 magnetization 0.0983563
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.000264 electrons x Angstroem
Tr[quadrupol] -14402.675227
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.022773 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11771E-01 rms(broyden)= 0.11770E-01
rms(prec ) = 0.16328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4300
21.0969 8.6915 2.4059 2.3094 2.3094 1.9674 1.9674 1.5106 1.2809 1.2809
1.0473 0.7837 0.7837 0.8550 0.7079 0.6806 0.5727 0.5727 0.5782 0.5782
0.4320 0.1081 0.3942 0.3756 0.3547 0.1668 0.1691 0.1691 0.1850 0.1965
0.2135 0.3160 0.3079 0.2962 0.2883 0.2755 0.2368 0.2476 0.2436 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.62943633
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400029.16662917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68535230
PAW double counting = 61937.87590369 -60316.64737574
entropy T*S EENTRO = 0.00129816
eigenvalues EBANDS = -2567.12320415
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82254297 eV
energy without entropy = -417.82384113 energy(sigma->0) = -417.82297569
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11133
total energy-change (2. order) : 0.7817357E-02 (-0.2795328E-04)
number of electron 674.0000009 magnetization 0.0251030
augmentation part 200.1977010 magnetization 0.0250743
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.001623 electrons x Angstroem
Tr[quadrupol] -14402.794377
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.111132 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12435E-01 rms(broyden)= 0.12433E-01
rms(prec ) = 0.15373E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4295
21.0814 9.4733 2.4324 2.4063 2.4063 1.9352 1.9352 1.6696 1.3089 1.3089
0.9579 0.9579 0.7511 0.7511 0.6919 0.6919 0.5885 0.5885 0.5554 0.5554
0.0730 0.4172 0.4172 0.3736 0.3736 0.3642 0.3107 0.3107 0.1667 0.1689
0.1689 0.1959 0.1836 0.2136 0.2949 0.2841 0.2747 0.2372 0.2476 0.2438
0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.76334130
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400031.49516089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69950492
PAW double counting = 61938.88354758 -60317.65074868
entropy T*S EENTRO = 0.00124588
eigenvalues EBANDS = -2564.93913133
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81472561 eV
energy without entropy = -417.81597149 energy(sigma->0) = -417.81514090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10063
total energy-change (2. order) :-0.1597425E-01 (-0.1189901E-04)
number of electron 674.0000009 magnetization -0.0303362
augmentation part 200.1976778 magnetization -0.0286080
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.008596 electrons x Angstroem
Tr[quadrupol] -14402.828860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.588455 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63820E-02 rms(broyden)= 0.63817E-02
rms(prec ) = 0.77648E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4322
21.1165 9.8306 2.5568 2.5568 1.9466 1.9466 2.2872 1.7794 1.3627 1.3627
0.9663 0.9663 0.7606 0.7606 0.7115 0.7115 0.7125 0.6537 0.6160 0.4963
0.4963 0.4806 0.0733 0.3822 0.3822 0.3680 0.1688 0.1688 0.1667 0.1838
0.1958 0.2153 0.3281 0.3124 0.3098 0.2975 0.2371 0.2476 0.2436 0.2436
0.2720 0.2782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.06375226
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400032.64063939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68431265
PAW double counting = 61938.18667187 -60316.95865935
entropy T*S EENTRO = 0.00124025
eigenvalues EBANDS = -2563.09005378
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83069987 eV
energy without entropy = -417.83194012 energy(sigma->0) = -417.83111328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9487
total energy-change (2. order) :-0.6599980E-02 (-0.1086247E-04)
number of electron 674.0000009 magnetization -0.0193230
augmentation part 200.1993147 magnetization -0.0090766
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.016383 electrons x Angstroem
Tr[quadrupol] -14402.860891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -1.170487 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44730E-02 rms(broyden)= 0.44727E-02
rms(prec ) = 0.49527E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4355
21.0997 10.3964 2.6999 2.6999 1.9155 1.9155 2.1875 1.8435 1.3146 1.3146
1.2646 0.9482 0.9482 0.7485 0.7485 0.7325 0.7325 0.6597 0.6122 0.5226
0.5226 0.4687 0.0763 0.4104 0.3862 0.3804 0.3564 0.1689 0.1689 0.1667
0.1843 0.1957 0.2103 0.3119 0.3119 0.3042 0.2905 0.2759 0.2588 0.2376
0.2475 0.2435 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.48171496
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400033.38273406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67594900
PAW double counting = 61937.32688107 -60316.10381250
entropy T*S EENTRO = 0.00127168
eigenvalues EBANDS = -2561.75924560
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83729984 eV
energy without entropy = -417.83857152 energy(sigma->0) = -417.83772374
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8911
total energy-change (2. order) :-0.3249284E-02 (-0.8139297E-05)
number of electron 674.0000009 magnetization 0.0038336
augmentation part 200.1998092 magnetization 0.0116540
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.020782 electrons x Angstroem
Tr[quadrupol] -14402.878962
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction -1.794790 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26137E-02 rms(broyden)= 0.26133E-02
rms(prec ) = 0.29645E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4402
21.0759 10.9021 2.8087 2.8087 1.8609 1.8609 2.2363 1.7818 1.7818 1.3302
1.3302 0.9754 0.9754 0.7575 0.7575 0.6953 0.6953 0.6960 0.5229 0.5229
0.6095 0.5486 0.4790 0.0780 0.3915 0.3799 0.3650 0.3418 0.1689 0.1689
0.1667 0.1843 0.1958 0.2104 0.3100 0.3100 0.2976 0.2878 0.2756 0.2374
0.2527 0.2437 0.2437 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.85740715
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400034.17416053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67284350
PAW double counting = 61937.00026460 -60315.77789464
entropy T*S EENTRO = 0.00128577
eigenvalues EBANDS = -2560.34297059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84054913 eV
energy without entropy = -417.84183490 energy(sigma->0) = -417.84097772
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7763
total energy-change (2. order) :-0.9775651E-03 (-0.3026373E-05)
number of electron 674.0000009 magnetization -0.0018163
augmentation part 200.1992351 magnetization 0.0005831
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.023287 electrons x Angstroem
Tr[quadrupol] -14402.895357
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction -2.150031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16247E-02 rms(broyden)= 0.16243E-02
rms(prec ) = 0.17452E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2778
12.9849 10.8092 2.8331 2.5481 1.6950 1.6950 1.9192 1.9192 1.5992 1.2580
0.8634 0.8032 0.8032 0.6920 0.6920 0.6498 0.5308 0.5308 0.5569 0.5207
0.0705 0.4144 0.3900 0.3599 0.3599 0.1667 0.1687 0.1687 0.1843 0.1997
0.3281 0.3120 0.3041 0.2876 0.2749 0.2515 0.2477 0.2372 0.2414 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.50216298
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400034.87367108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67360416
PAW double counting = 61937.04510689 -60315.82029319
entropy T*S EENTRO = 0.00128304
eigenvalues EBANDS = -2559.29239511
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84152669 eV
energy without entropy = -417.84280974 energy(sigma->0) = -417.84195437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7209
total energy-change (2. order) :-0.6974199E-03 (-0.2110001E-05)
number of electron 674.0000009 magnetization 0.0013478
augmentation part 200.1986360 magnetization 0.0033131
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.026375 electrons x Angstroem
Tr[quadrupol] -14402.917912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction -2.513835 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14509E-02 rms(broyden)= 0.14505E-02
rms(prec ) = 0.19066E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2910
13.0729 10.9582 3.3309 1.7041 1.7041 2.1988 2.1988 1.9334 1.9334 1.3442
0.8415 0.8415 0.8718 0.8434 0.6944 0.6944 0.5171 0.5171 0.5519 0.5519
0.5241 0.0709 0.3901 0.3773 0.3577 0.1667 0.1687 0.1687 0.1841 0.1983
0.3401 0.3110 0.3087 0.2923 0.2796 0.2697 0.2504 0.2473 0.2372 0.2417
0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.13835408
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400035.59951900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67412685
PAW double counting = 61937.01866003 -60315.79198248
entropy T*S EENTRO = 0.00126975
eigenvalues EBANDS = -2558.20580895
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84222411 eV
energy without entropy = -417.84349386 energy(sigma->0) = -417.84264736
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7230
total energy-change (2. order) :-0.6737706E-03 (-0.2158887E-05)
number of electron 674.0000009 magnetization -0.0029277
augmentation part 200.1985845 magnetization -0.0021112
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.028938 electrons x Angstroem
Tr[quadrupol] -14402.938203
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction -2.758180 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15566E-02 rms(broyden)= 0.15563E-02
rms(prec ) = 0.21489E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2932
13.1575 11.1676 3.5412 1.7053 1.7053 2.3465 2.0417 1.8732 1.8732 1.6020
0.9260 0.9260 0.9071 0.6952 0.6952 0.7359 0.7359 0.5428 0.5428 0.5645
0.5283 0.0706 0.4425 0.3842 0.3695 0.3589 0.1667 0.1686 0.1686 0.1841
0.1986 0.3339 0.3112 0.3063 0.2856 0.2789 0.2616 0.2495 0.2456 0.2414
0.2372 0.2384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.89400506
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400036.10021618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67415401
PAW double counting = 61936.94207206 -60315.71372749
entropy T*S EENTRO = 0.00127797
eigenvalues EBANDS = -2557.46313892
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84289788 eV
energy without entropy = -417.84417585 energy(sigma->0) = -417.84332387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5616
total energy-change (2. order) :-0.3470922E-03 (-0.6115739E-06)
number of electron 674.0000009 magnetization -0.0076112
augmentation part 200.1986641 magnetization -0.0060738
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.030107 electrons x Angstroem
Tr[quadrupol] -14402.951878
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction -2.869559 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67523E-03 rms(broyden)= 0.67456E-03
rms(prec ) = 0.82590E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2886
13.3690 11.1482 3.6247 1.7065 1.7065 2.2803 2.1300 1.9289 1.9289 1.7109
0.9682 0.9682 0.9011 0.7114 0.7114 0.7785 0.7785 0.5526 0.5526 0.0682
0.5470 0.5186 0.4878 0.3858 0.3858 0.1667 0.1686 0.1686 0.1838 0.1986
0.3534 0.3383 0.3246 0.3120 0.3045 0.2870 0.2787 0.2619 0.2494 0.2461
0.2413 0.2372 0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.78262448
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400036.37902140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67402869
PAW double counting = 61936.93166381 -60315.70360031
entropy T*S EENTRO = 0.00128277
eigenvalues EBANDS = -2557.07289861
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84324498 eV
energy without entropy = -417.84452774 energy(sigma->0) = -417.84367256
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4836
total energy-change (2. order) :-0.1502999E-03 (-0.3021188E-06)
number of electron 674.0000009 magnetization -0.0025843
augmentation part 200.1987627 magnetization -0.0003589
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.030871 electrons x Angstroem
Tr[quadrupol] -14402.961635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction -2.942345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47999E-03 rms(broyden)= 0.47913E-03
rms(prec ) = 0.51983E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2900
13.3133 11.1683 3.8975 2.4069 2.4069 1.7615 1.7615 1.9491 1.9491 1.6430
1.0234 1.0234 0.9035 0.7034 0.7034 0.7859 0.6958 0.6702 0.5357 0.5357
0.5382 0.5002 0.5002 0.0679 0.3865 0.3646 0.3646 0.1667 0.1687 0.1687
0.1839 0.1985 0.3341 0.3184 0.3110 0.3072 0.2875 0.2787 0.2621 0.2494
0.2469 0.2371 0.2408 0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.70983695
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400036.57496858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67394270
PAW double counting = 61936.89394048 -60315.66608630
entropy T*S EENTRO = 0.00128454
eigenvalues EBANDS = -2556.80402068
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84339528 eV
energy without entropy = -417.84467981 energy(sigma->0) = -417.84382346
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4344
total energy-change (2. order) :-0.2747210E-04 (-0.1993883E-06)
number of electron 674.0000009 magnetization -0.0023949
augmentation part 200.1987293 magnetization -0.0015535
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.031667 electrons x Angstroem
Tr[quadrupol] -14403.010612
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction -2.167895 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51814E-03 rms(broyden)= 0.51736E-03
rms(prec ) = 0.69890E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3139
11.7534 11.7534 4.2806 2.3560 2.3560 2.1876 1.8195 1.3656 1.0085 1.0085
1.0053 1.0053 0.8741 0.6464 0.6464 0.6721 0.6721 0.5972 0.5972 0.0619
0.5029 0.5029 0.3928 0.3894 0.3594 0.1666 0.1675 0.1900 0.1841 0.3217
0.3217 0.3079 0.2979 0.2807 0.2807 0.2326 0.2577 0.2389 0.2460 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.48428508
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400036.76094902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67430868
PAW double counting = 61936.92236951 -60315.69398235
entropy T*S EENTRO = 0.00128057
eigenvalues EBANDS = -2557.39341083
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84342275 eV
energy without entropy = -417.84470332 energy(sigma->0) = -417.84384960
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3899
total energy-change (2. order) :-0.2490039E-04 (-0.1059687E-06)
number of electron 674.0000009 magnetization 0.0003477
augmentation part 200.1987667 magnetization 0.0011335
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.032067 electrons x Angstroem
Tr[quadrupol] -14403.041040
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction -1.812591 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19024E-03 rms(broyden)= 0.18810E-03
rms(prec ) = 0.22171E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3144
11.8163 11.8163 4.6369 2.3530 2.3530 2.1888 1.8039 1.3597 1.3597 0.9969
0.9969 0.9049 0.8932 0.6153 0.6153 0.7221 0.7221 0.6331 0.6331 0.0638
0.5572 0.4821 0.4495 0.4495 0.1666 0.1675 0.1835 0.1904 0.3782 0.3570
0.2265 0.3233 0.3208 0.2385 0.2462 0.2462 0.2581 0.3076 0.2971 0.2793
0.2793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.83958876
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400036.98963505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67457283
PAW double counting = 61936.94211831 -60315.71403933
entropy T*S EENTRO = 0.00128063
eigenvalues EBANDS = -2557.52000941
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84344765 eV
energy without entropy = -417.84472828 energy(sigma->0) = -417.84387453
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3300
total energy-change (2. order) :-0.1121632E-04 (-0.6080151E-07)
number of electron 674.0000009 magnetization 0.0001065
augmentation part 200.1987361 magnetization 0.0003452
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.032429 electrons x Angstroem
Tr[quadrupol] -14403.053382
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction -1.736303 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15236E-03 rms(broyden)= 0.14974E-03
rms(prec ) = 0.18523E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3197
11.8800 11.8800 4.7642 2.4219 2.4219 2.1811 1.7371 1.7371 1.5379 1.0365
1.0365 0.8465 0.8465 0.8724 0.6383 0.6383 0.7566 0.0633 0.6079 0.6079
0.5777 0.5777 0.4778 0.4501 0.1666 0.1675 0.1835 0.1886 0.3832 0.3832
0.3571 0.2194 0.2387 0.2463 0.2463 0.2537 0.3195 0.3195 0.3072 0.2976
0.2779 0.2779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.91587622
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400037.14894951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67487716
PAW double counting = 61936.95957833 -60315.73159384
entropy T*S EENTRO = 0.00128269
eigenvalues EBANDS = -2557.43720552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84345887 eV
energy without entropy = -417.84474156 energy(sigma->0) = -417.84388643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3198
total energy-change (2. order) :-0.3734342E-04 (-0.5269647E-07)
number of electron 674.0000009 magnetization -0.0015661
augmentation part 200.1987307 magnetization -0.0013563
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.032817 electrons x Angstroem
Tr[quadrupol] -14403.053425
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction -1.854978 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25931E-03 rms(broyden)= 0.25777E-03
rms(prec ) = 0.35903E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3177
11.9841 11.9841 4.8187 2.4626 2.4626 2.2133 1.9003 1.9003 1.4363 1.0360
1.0360 0.9031 0.9031 0.9158 0.6359 0.6359 0.0585 0.6545 0.6545 0.6809
0.6327 0.6177 0.4991 0.4216 0.4216 0.1665 0.1675 0.1833 0.1879 0.3801
0.3557 0.3557 0.2149 0.3208 0.3208 0.3065 0.2966 0.2382 0.2464 0.2464
0.2508 0.2773 0.2773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.79720066
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400037.25448742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67500888
PAW double counting = 61936.96101093 -60315.73310199
entropy T*S EENTRO = 0.00128092
eigenvalues EBANDS = -2557.21308380
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84349621 eV
energy without entropy = -417.84477713 energy(sigma->0) = -417.84392318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3134
total energy-change (2. order) :-0.5101008E-04 (-0.4573276E-07)
number of electron 674.0000009 magnetization -0.0002866
augmentation part 200.1987433 magnetization 0.0002303
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.033108 electrons x Angstroem
Tr[quadrupol] -14403.045461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction -2.068974 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32743E-03 rms(broyden)= 0.32622E-03
rms(prec ) = 0.46802E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3175
12.0440 12.0440 4.9396 2.6980 2.4340 2.2248 1.9440 1.9440 1.0847 1.0847
1.3243 1.3243 0.6512 0.6512 0.8399 0.7610 0.7610 0.7456 0.6482 0.6482
0.5810 0.5620 0.0623 0.4612 0.4248 0.3816 0.3816 0.1676 0.1666 0.1833
0.1876 0.3604 0.2103 0.3206 0.3206 0.3064 0.2997 0.2787 0.2772 0.2663
0.2375 0.2405 0.2502 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.58320344
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400037.29326193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67495893
PAW double counting = 61936.94451669 -60315.71666485
entropy T*S EENTRO = 0.00128028
eigenvalues EBANDS = -2556.96025540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84354722 eV
energy without entropy = -417.84482750 energy(sigma->0) = -417.84397398
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2768
total energy-change (2. order) :-0.1062037E-04 (-0.2622729E-07)
number of electron 674.0000009 magnetization -0.0001877
augmentation part 200.1987364 magnetization 0.0000211
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.033278 electrons x Angstroem
Tr[quadrupol] -14403.037309
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction -2.278191 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22295E-03 rms(broyden)= 0.22116E-03
rms(prec ) = 0.32889E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1231
10.1489 5.2376 3.7559 3.1155 2.3480 2.0434 1.6179 1.6179 1.5403 1.0817
0.9735 0.8172 0.8172 0.8395 0.7696 0.6561 0.6083 0.6083 0.0433 0.5332
0.4381 0.4071 0.4071 0.1674 0.1664 0.1876 0.3695 0.3654 0.3439 0.2092
0.2170 0.3222 0.3100 0.3015 0.2357 0.2466 0.2466 0.2515 0.2786 0.2777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.37398664
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400037.33356889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67502871
PAW double counting = 61936.95159265 -60315.72369522
entropy T*S EENTRO = 0.00128232
eigenvalues EBANDS = -2556.71085965
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84355784 eV
energy without entropy = -417.84484016 energy(sigma->0) = -417.84398528
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2723
total energy-change (2. order) :-0.1009693E-04 (-0.2084890E-07)
number of electron 674.0000009 magnetization -0.0001560
augmentation part 200.1987543 magnetization 0.0000068
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.032939 electrons x Angstroem
Tr[quadrupol] -14403.094666
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction -1.173959 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34238E-03 rms(broyden)= 0.34118E-03
rms(prec ) = 0.48350E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1373
10.5415 5.2415 3.9039 3.5067 2.3321 2.1461 1.6594 1.6594 1.6344 1.1094
1.0210 0.8089 0.8089 0.8516 0.8006 0.6396 0.6300 0.6300 0.0140 0.5127
0.5127 0.4503 0.4205 0.1675 0.1666 0.1858 0.1858 0.3701 0.3701 0.3500
0.2217 0.3255 0.3104 0.3104 0.2332 0.2463 0.2471 0.2522 0.2966 0.2770
0.2770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.47821916
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400037.37475098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67506075
PAW double counting = 61936.94719696 -60315.71936286
entropy T*S EENTRO = 0.00128361
eigenvalues EBANDS = -2557.77389020
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84356794 eV
energy without entropy = -417.84485155 energy(sigma->0) = -417.84399581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) :-0.1092828E-04 (-0.8976160E-08)
number of electron 674.0000009 magnetization -0.0002614
augmentation part 200.1987481 magnetization -0.0001384
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.032969 electrons x Angstroem
Tr[quadrupol] -14403.119747
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction -0.683183 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21615E-03 rms(broyden)= 0.21431E-03
rms(prec ) = 0.30617E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1437
10.5654 5.2511 4.1184 3.5767 2.3672 2.1728 1.7468 1.7017 1.7017 1.2168
1.0318 0.8638 0.8638 0.8497 0.8075 0.6731 0.6731 0.0124 0.6394 0.5573
0.5397 0.4841 0.4239 0.4239 0.1675 0.1666 0.1836 0.1874 0.3862 0.3703
0.3417 0.2162 0.3250 0.3042 0.3042 0.2341 0.2464 0.2464 0.2520 0.2870
0.2770 0.2770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.96899488
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400037.37085881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67502879
PAW double counting = 61936.94835074 -60315.72054217
entropy T*S EENTRO = 0.00128345
eigenvalues EBANDS = -2558.26851136
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84357886 eV
energy without entropy = -417.84486231 energy(sigma->0) = -417.84400668
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2194
total energy-change (2. order) :-0.6643131E-05 (-0.3777166E-08)
number of electron 674.0000009 magnetization -0.0002614
augmentation part 200.1987481 magnetization -0.0001384
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.033220 electrons x Angstroem
Tr[quadrupol] -14403.130022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction -0.490145 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.16203207
Ewald energy TEWEN = 350146.97204230
-Hartree energ DENC = -400037.36851937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67500042
PAW double counting = 61936.94861070 -60315.72083283
entropy T*S EENTRO = 0.00128169
eigenvalues EBANDS = -2558.46383380
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84358551 eV
energy without entropy = -417.84486720 energy(sigma->0) = -417.84401274
--------------------------------------------------------------------------------------------------------
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 -73.8905 2 -73.8859 3 -73.8937 4 -73.8802 5 -73.8949
6 -73.8688 7 -73.8873 8 -73.8940 9 -73.8663 10 -73.8844
11 -73.8818 12 -73.8831 13 -73.8703 14 -73.8763 15 -73.8870
16 -73.8775 17 -74.3977 18 -74.3961 19 -74.4039 20 -74.3899
21 -74.3930 22 -74.3938 23 -74.3951 24 -74.3756 25 -74.4023
26 -74.4076 27 -74.3887 28 -74.3754 29 -74.4122 30 -74.4002
31 -74.3700 32 -74.4068 33 -74.3928 34 -74.3684 35 -74.4097
36 -74.3855 37 -74.3748 38 -74.3850 39 -74.3849 40 -74.3788
41 -74.3907 42 -74.4003 43 -74.4012 44 -74.3862 45 -74.3866
46 -74.3908 47 -74.3895 48 -74.3768 49 -73.9812 50 -73.8461
51 -74.0982 52 -73.8581 53 -73.8761 54 -73.8901 55 -73.8720
56 -73.8984 57 -73.8521 58 -73.8664 59 -73.8824 60 -73.8912
61 -73.9008 62 -73.8792 63 -73.9079 64 -73.8959 65 -40.9778
66 -40.8639 67 -40.0284 68 -40.5440 69 -77.5137 70 -77.0128
71 -76.3937 72 -76.4184 73 -94.6229
E-fermi : -0.2251 XC(G=0): -5.1643 alpha+bet : -5.3845
Fermi energy: -0.2250522130
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3604 1.00000
2 -22.0968 1.00000
3 -21.4398 1.00000
4 -20.9233 1.00000
5 -10.2644 1.00000
6 -9.8240 1.00000
7 -9.7209 1.00000
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63 -5.7927 1.00000
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316 -0.4513 1.00000
317 -0.4402 1.00000
318 -0.3935 1.00001
319 -0.3620 1.00037
320 -0.3599 1.00046
321 -0.3542 1.00079
322 -0.2521 0.89173
323 -0.2500 0.87001
324 -0.2050 0.18902
325 -0.1991 0.11974
326 -0.1917 0.05252
327 -0.1867 0.01871
328 -0.1832 0.00105
329 -0.1795 -0.01312
330 -0.1787 -0.01576
331 -0.1758 -0.02354
332 -0.1737 -0.02774
333 -0.1728 -0.02917
334 -0.1666 -0.03493
335 -0.1529 -0.03007
336 -0.1224 -0.00672
337 -0.1209 -0.00606
338 -0.1197 -0.00556
339 0.0148 -0.00000
340 0.0292 -0.00000
341 0.0323 -0.00000
342 0.0383 -0.00000
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350 0.0807 -0.00000
351 0.0838 -0.00000
352 0.0968 -0.00000
353 0.1928 -0.00000
354 0.3464 -0.00000
355 0.3524 -0.00000
356 0.3586 -0.00000
357 0.3803 -0.00000
358 0.3813 -0.00000
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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) -37.64107
E6 (eV) : -19.8939
E8 (eV) : -17.7472
% E8 : 47.15
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65221 1353.65221 1353.65221
Ewald 385834.16909385055.98407************ -277.38292 187.39442 154.74210
Hartree396008.58908395386.03774************ -136.06212 140.90938 174.08782
E(xc) -2990.66785 -2991.22100 -3010.52644 -0.54918 0.16531 -0.17646
Local ************************799909.19049 387.43345 -323.62165 -334.13123
n-local 307.49970 307.46441 242.25076 -0.64074 -0.25415 -0.50195
augment 3336.23088 3336.34964 3451.63792 1.04182 -0.52283 0.13833
Kinetic 9849.73143 9854.86637 10181.11425 25.88810 -4.57619 5.98008
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.61736 -39.55229 -26.57498 0.00596 -0.01496 -0.03611
-------------------------------------------------------------------------------------
Total -65.39148 -65.36278 0.19752 -0.26561 -0.52068 0.10257
in kB -33.87651 -33.86165 0.10233 -0.13760 -0.26974 0.05314
external pressure = -22.55 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899760 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000
5.543449800 9.601536890 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410480 0.000000000 0.000000000 0.034420552
length of vectors
11.086899760 11.086899762 29.052410480 0.104149993 0.104149993 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.110E+01 0.644E+00 0.286E+04 0.110E+01 -.622E+00 -.286E+04 0.985E-04 -.211E-01 -.104E+01 -.350E-04 0.261E-03 -.325E-02
-.153E+00 -.140E+01 0.287E+04 0.156E+00 0.140E+01 -.287E+04 -.916E-03 -.325E-02 -.104E+01 -.565E-04 0.194E-03 -.312E-02
-.430E+00 -.147E+00 0.287E+04 0.426E+00 0.159E+00 -.287E+04 0.452E-02 -.126E-01 -.107E+01 0.224E-03 0.374E-03 -.335E-02
-.576E+00 -.159E+01 0.287E+04 0.562E+00 0.159E+01 -.287E+04 0.137E-01 -.232E-02 -.112E+01 0.237E-03 0.376E-03 -.310E-02
-.105E+01 0.484E+00 0.286E+04 0.104E+01 -.505E+00 -.286E+04 0.618E-02 0.190E-01 -.107E+01 0.174E-03 -.249E-03 -.324E-02
-.229E+01 -.117E+01 0.286E+04 0.221E+01 0.113E+01 -.286E+04 0.743E-01 0.387E-01 -.110E+01 0.323E-03 -.153E-03 -.310E-02
-.146E+01 0.250E+00 0.287E+04 0.145E+01 -.268E+00 -.287E+04 0.362E-02 0.158E-01 -.110E+01 0.216E-03 -.196E-04 -.334E-02
-.131E+00 -.976E+00 0.286E+04 0.116E+00 0.986E+00 -.286E+04 0.119E-01 -.116E-01 -.108E+01 0.232E-04 -.146E-03 -.318E-02
-.228E-01 0.218E+00 0.287E+04 0.672E-02 -.180E+00 -.287E+04 0.167E-01 -.299E-01 -.110E+01 0.468E-04 0.162E-03 -.310E-02
0.635E+00 0.182E+01 0.286E+04 -.630E+00 -.176E+01 -.286E+04 -.664E-02 -.512E-01 -.108E+01 -.114E-03 -.106E-04 -.326E-02
0.530E+00 0.307E-01 0.287E+04 -.522E+00 -.250E-01 -.287E+04 -.694E-02 -.580E-02 -.110E+01 -.228E-03 0.224E-04 -.314E-02
0.794E+00 0.792E+00 0.287E+04 -.820E+00 -.757E+00 -.287E+04 0.289E-01 -.324E-01 -.111E+01 -.748E-04 0.876E-04 -.334E-02
0.554E+00 -.216E+00 0.287E+04 -.516E+00 0.172E+00 -.286E+04 -.313E-01 0.419E-01 -.110E+01 0.886E-05 -.241E-03 -.323E-02
0.987E+00 0.570E+00 0.287E+04 -.982E+00 -.594E+00 -.287E+04 0.538E-03 0.231E-01 -.107E+01 -.185E-03 -.127E-03 -.340E-02
0.174E+01 -.197E+00 0.286E+04 -.170E+01 0.176E+00 -.286E+04 -.395E-01 0.181E-01 -.107E+01 -.355E-03 -.225E-03 -.329E-02
0.144E+01 0.101E+01 0.286E+04 -.145E+01 -.101E+01 -.286E+04 0.764E-02 -.458E-02 -.101E+01 -.205E-03 -.308E-03 -.338E-02
0.569E+00 -.964E+00 0.105E+04 -.571E+00 0.947E+00 -.105E+04 -.335E-03 0.107E-01 -.314E+00 -.112E-03 0.175E-03 -.106E-01
-.190E+01 -.135E+00 0.106E+04 0.193E+01 0.142E+00 -.106E+04 -.215E-01 -.631E-03 -.319E+00 0.235E-03 -.261E-04 -.106E-01
-.226E+01 -.215E+01 0.105E+04 0.226E+01 0.215E+01 -.105E+04 -.764E-02 -.573E-02 -.326E+00 0.132E-03 0.444E-03 -.107E-01
0.362E+01 0.410E+00 0.105E+04 -.361E+01 -.422E+00 -.105E+04 0.121E-01 -.486E-03 -.284E+00 -.115E-03 -.181E-03 -.106E-01
0.165E+00 0.185E+01 0.105E+04 -.182E+00 -.184E+01 -.105E+04 0.826E-02 -.116E-01 -.306E+00 -.221E-03 -.103E-03 -.107E-01
0.391E+01 0.359E+01 0.104E+04 -.387E+01 -.355E+01 -.104E+04 -.431E-01 -.126E-01 -.351E+00 -.297E-03 -.320E-03 -.107E-01
0.208E+00 -.909E+00 0.106E+04 -.182E+00 0.948E+00 -.106E+04 -.176E-01 -.379E-01 -.297E+00 0.448E-05 0.184E-03 -.107E-01
-.370E-01 0.865E+00 0.104E+04 0.152E+00 -.806E+00 -.104E+04 -.872E-01 -.423E-01 -.397E+00 0.106E-03 -.328E-03 -.106E-01
-.364E+01 -.678E+00 0.107E+04 0.364E+01 0.690E+00 -.107E+04 0.108E-01 0.427E-04 -.298E+00 0.144E-03 0.477E-04 -.106E-01
-.788E+00 -.460E+01 0.107E+04 0.791E+00 0.456E+01 -.107E+04 0.541E-02 0.414E-01 -.348E+00 0.819E-04 0.522E-03 -.106E-01
0.210E+01 -.531E+00 0.106E+04 -.212E+01 0.514E+00 -.106E+04 0.262E-03 0.955E-02 -.235E+00 -.264E-03 -.112E-03 -.106E-01
0.228E+01 -.242E+01 0.106E+04 -.230E+01 0.237E+01 -.106E+04 0.247E-01 0.282E-01 -.294E+00 -.102E-03 0.276E-03 -.105E-01
-.332E+01 0.253E+01 0.106E+04 0.329E+01 -.252E+01 -.106E+04 0.326E-01 -.226E-01 -.383E+00 0.316E-03 -.384E-03 -.105E-01
-.205E+00 0.118E+01 0.106E+04 0.188E+00 -.116E+01 -.106E+04 0.274E-01 -.520E-02 -.329E+00 0.708E-04 -.607E-04 -.105E-01
-.239E+00 0.421E+01 0.106E+04 0.169E+00 -.420E+01 -.106E+04 0.506E-01 0.245E-02 -.302E+00 -.128E-03 -.349E-03 -.105E-01
-.244E+00 -.186E+01 0.106E+04 0.255E+00 0.188E+01 -.106E+04 -.110E-01 -.150E-01 -.300E+00 0.146E-03 0.209E-03 -.105E-01
0.554E+01 0.145E+02 -.758E+03 -.570E+01 -.144E+02 0.758E+03 0.140E+00 -.834E-01 0.806E-01 -.128E-03 -.207E-03 -.103E-01
0.121E+02 -.103E+02 -.763E+03 -.121E+02 0.103E+02 0.763E+03 0.902E-02 0.919E-01 0.220E+00 -.147E-03 0.391E-04 -.103E-01
0.152E+02 0.943E+01 -.799E+03 -.149E+02 -.927E+01 0.799E+03 -.286E+00 -.154E+00 -.526E-01 -.140E-03 -.228E-03 -.104E-01
0.544E+01 -.511E+01 -.778E+03 -.543E+01 0.510E+01 0.778E+03 -.380E-02 0.120E-01 0.392E+00 0.422E-04 -.679E-05 -.104E-01
-.127E+01 0.146E+02 -.774E+03 0.131E+01 -.146E+02 0.774E+03 -.332E-01 -.121E-01 0.434E+00 0.259E-05 -.135E-03 -.104E-01
-.126E+01 -.160E+01 -.785E+03 0.128E+01 0.161E+01 0.785E+03 -.202E-01 0.109E-02 0.429E+00 0.211E-05 0.154E-03 -.105E-01
0.385E+01 0.104E+02 -.782E+03 -.386E+01 -.104E+02 0.782E+03 0.135E-01 0.287E-01 0.388E+00 -.139E-03 -.532E-04 -.106E-01
0.563E+01 -.575E+01 -.774E+03 -.558E+01 0.576E+01 0.773E+03 -.400E-01 -.921E-02 0.491E+00 0.167E-04 0.153E-03 -.104E-01
-.120E+02 -.804E+01 -.769E+03 0.120E+02 0.802E+01 0.768E+03 0.256E-02 0.285E-01 0.383E+00 0.186E-03 0.111E-03 -.103E-01
-.136E+02 0.106E+02 -.746E+03 0.136E+02 -.107E+02 0.745E+03 -.616E-02 0.947E-01 0.450E+00 0.812E-04 -.288E-03 -.102E-01
-.586E+01 -.130E+02 -.733E+03 0.586E+01 0.130E+02 0.733E+03 -.687E-02 -.344E-01 0.346E+00 -.780E-04 0.692E-04 -.102E-01
-.473E+01 0.434E+01 -.776E+03 0.477E+01 -.440E+01 0.775E+03 -.481E-01 0.691E-01 0.483E+00 0.186E-03 -.291E-03 -.104E-01
-.597E+01 -.100E+02 -.774E+03 0.596E+01 0.101E+02 0.774E+03 0.119E-01 -.125E-01 0.444E+00 0.618E-04 0.362E-03 -.105E-01
0.109E+01 0.102E+01 -.784E+03 -.111E+01 -.980E+00 0.784E+03 0.178E-01 -.393E-01 0.435E+00 -.306E-04 0.490E-04 -.106E-01
0.152E+01 -.146E+02 -.759E+03 -.158E+01 0.147E+02 0.759E+03 0.592E-01 -.546E-01 0.541E+00 -.790E-04 0.367E-03 -.104E-01
-.354E+01 0.484E+01 -.783E+03 0.355E+01 -.484E+01 0.783E+03 -.802E-02 0.589E-02 0.361E+00 0.166E-03 -.935E-04 -.104E-01
-.260E+02 0.273E+02 -.239E+04 0.263E+02 -.275E+02 0.239E+04 -.218E+00 0.230E+00 0.198E+01 0.555E-05 -.114E-03 -.322E-02
0.114E+02 0.749E+02 -.258E+04 -.113E+02 -.753E+02 0.257E+04 -.839E-01 0.363E+00 0.994E+00 0.487E-04 -.634E-04 -.311E-02
0.631E+02 0.376E+02 -.247E+04 -.635E+02 -.380E+02 0.247E+04 0.450E+00 0.341E+00 0.231E+01 0.591E-05 -.755E-04 -.282E-02
-.287E+02 0.586E+02 -.259E+04 0.288E+02 -.587E+02 0.259E+04 -.244E-01 0.925E-01 0.625E+00 0.925E-04 -.151E-03 -.304E-02
0.114E+02 -.845E+02 -.250E+04 -.113E+02 0.850E+02 0.250E+04 -.124E+00 -.499E+00 0.851E+00 -.492E-04 0.108E-03 -.319E-02
0.516E+01 -.214E+02 -.262E+04 -.518E+01 0.214E+02 0.262E+04 0.202E-01 -.154E-01 0.889E+00 -.594E-04 0.159E-03 -.310E-02
0.445E+02 -.471E+02 -.258E+04 -.447E+02 0.473E+02 0.258E+04 0.150E+00 -.260E+00 0.727E+00 -.645E-04 0.193E-03 -.310E-02
0.280E+01 0.994E+01 -.263E+04 -.281E+01 -.997E+01 0.263E+04 0.313E-02 0.396E-01 0.942E+00 0.103E-03 0.587E-05 -.301E-02
0.273E+02 0.370E+02 -.262E+04 -.274E+02 -.372E+02 0.262E+04 0.116E+00 0.273E+00 0.109E+01 -.114E-03 -.458E-04 -.310E-02
0.292E+02 0.926E+01 -.261E+04 -.295E+02 -.927E+01 0.261E+04 0.294E+00 0.109E-01 0.106E+01 -.200E-04 -.129E-03 -.309E-02
-.103E+02 0.189E+02 -.263E+04 0.103E+02 -.189E+02 0.263E+04 -.568E-02 0.125E-01 0.930E+00 -.277E-04 -.121E-03 -.312E-02
-.583E+02 0.122E+02 -.256E+04 0.584E+02 -.122E+02 0.256E+04 -.204E+00 0.110E-01 0.704E+00 0.114E-04 -.175E-03 -.307E-02
-.636E+01 -.224E+01 -.263E+04 0.638E+01 0.223E+01 0.263E+04 -.170E-01 0.166E-01 0.953E+00 0.585E-04 0.662E-04 -.310E-02
-.431E+02 -.636E+02 -.255E+04 0.432E+02 0.637E+02 0.255E+04 -.106E+00 -.378E-01 0.382E+00 -.602E-05 0.469E-04 -.301E-02
-.142E+01 -.340E+02 -.262E+04 0.147E+01 0.341E+02 0.262E+04 -.522E-01 -.131E-01 0.925E+00 -.101E-03 0.179E-03 -.315E-02
-.143E+02 -.240E+02 -.262E+04 0.143E+02 0.240E+02 0.262E+04 0.198E-01 0.417E-02 0.952E+00 0.116E-03 0.135E-03 -.300E-02
-.573E+02 0.807E+02 -.280E+03 0.623E+02 -.874E+02 0.279E+03 -.489E+01 0.653E+01 0.145E+01 0.933E-05 -.206E-04 0.299E-03
-.490E+02 -.752E+02 -.268E+03 0.531E+02 0.821E+02 0.265E+03 -.393E+01 -.661E+01 0.283E+01 0.578E-05 0.322E-05 0.287E-03
-.440E+02 0.679E+01 -.311E+03 0.519E+02 -.731E+01 0.312E+03 -.775E+01 0.491E+00 -.100E+01 0.459E-04 -.100E-04 0.303E-03
0.394E+02 -.874E+02 -.316E+03 -.418E+02 0.956E+02 0.316E+03 0.233E+01 -.800E+01 -.483E+00 -.290E-04 0.571E-04 0.309E-03
0.156E+01 0.335E+02 -.173E+04 -.382E+02 -.338E+02 0.175E+04 0.363E+02 0.149E+00 -.182E+02 0.572E-04 -.322E-04 0.184E-02
0.147E+03 0.480E+02 -.187E+04 -.173E+03 -.833E+02 0.187E+04 0.258E+02 0.349E+02 -.214E+01 -.991E-04 -.516E-04 0.191E-02
-.316E+03 0.355E+02 -.145E+04 0.366E+03 -.374E+02 0.144E+04 -.496E+02 0.217E+01 0.813E+01 0.774E-04 -.598E-04 0.207E-02
0.152E+03 -.247E+03 -.145E+04 -.178E+03 0.290E+03 0.146E+04 0.264E+02 -.423E+02 -.666E+01 -.628E-04 0.808E-04 0.210E-02
0.899E+02 0.200E+03 -.150E+04 -.940E+02 -.208E+03 0.150E+04 0.350E+01 0.686E+01 -.175E+01 -.573E-05 -.750E-04 0.212E-02
-----------------------------------------------------------------------------------------------
-.282E+02 0.530E+01 0.184E+02 -.213E-12 0.284E-12 0.000E+00 0.282E+02 -.530E+01 -.180E+02 -.196E-06 -.986E-04 -.426E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.05618 6.38911 29.05042 -0.000736 0.001012 -0.064502
9.67135 8.78783 29.04784 0.001241 -0.003216 -0.059372
8.28657 6.38956 29.04932 0.000412 -0.000053 -0.072501
6.89945 8.79014 29.04439 -0.000066 -0.000559 -0.075131
12.44330 3.98762 0.00546 -0.002439 -0.001955 -0.059891
11.05742 1.58882 29.04995 -0.007310 -0.002793 -0.073706
9.67214 3.98723 29.04735 -0.000747 -0.002534 -0.075081
2.74286 1.58912 0.00734 -0.002803 -0.001486 -0.060490
15.21325 8.79030 29.04434 0.000633 0.007599 -0.070140
13.82722 6.38835 29.05200 -0.000854 0.005736 -0.063299
12.44253 8.78840 29.04696 0.000330 0.000036 -0.071590
5.51274 6.38928 29.04811 0.003293 0.002385 -0.068075
8.28615 1.58614 29.04882 0.007169 -0.001896 -0.074575
6.89926 3.98666 29.04780 0.004877 -0.000575 -0.061575
5.51271 1.58647 0.00388 0.004846 -0.003307 -0.063077
4.12618 3.98681 0.00548 0.001436 -0.000627 -0.072390
12.44328 7.18591 2.28442 -0.001992 -0.006331 0.069316
11.05972 4.78705 2.28560 0.004346 0.006707 0.060020
9.67301 7.18676 2.28687 0.000858 0.000749 0.072973
13.83266 4.78534 2.29776 0.020801 -0.012825 0.107346
11.05713 9.58676 2.28553 -0.008157 -0.000446 0.067699
4.13062 2.39024 2.30359 -0.009090 0.020853 0.092310
8.28897 9.58939 2.28313 0.007991 0.001379 0.063011
12.45390 2.39145 2.29779 0.027309 0.015515 0.085531
8.28699 4.78571 2.27754 0.007473 0.011931 0.052799
6.90102 7.18905 2.27707 0.008325 0.003214 0.058529
5.51392 4.78623 2.28460 -0.023967 -0.007780 0.090695
15.21456 7.18566 2.27875 0.002501 -0.021695 0.074389
9.67489 2.38716 2.28419 0.008352 -0.009393 0.060192
13.82910 9.58943 2.28318 0.009561 0.008349 0.057423
6.89631 2.38782 2.28474 -0.019417 0.007377 0.067548
16.60346 9.59292 2.27834 -0.000336 0.006885 0.057241
5.50539 3.18877 4.56000 -0.017650 -0.004117 -0.031432
4.13044 5.58367 4.55607 0.000187 0.006085 -0.019665
2.75909 3.19274 4.59149 0.010422 0.011227 0.002020
12.44262 5.58355 4.54947 0.001375 0.002638 0.000459
6.90227 0.78616 4.54370 0.003714 0.007875 -0.005823
11.06137 7.98452 4.54456 0.003905 0.008404 -0.006540
4.12804 0.78033 4.55173 0.000901 0.008199 -0.000328
13.83391 7.98967 4.53494 0.002276 0.003342 -0.000424
9.67483 5.57943 4.54380 0.004260 0.005475 -0.016346
8.29143 3.17724 4.52863 -0.004581 0.011767 0.006577
6.90695 5.59218 4.52608 -0.004064 -0.002395 0.005498
11.06683 3.18002 4.54314 -0.005536 0.008153 0.000198
8.28603 7.98935 4.53862 0.001648 0.005617 -0.007291
1.36096 0.79012 4.54479 -0.004633 0.002687 -0.005927
5.51372 7.99692 4.52432 -0.003536 -0.001347 0.000908
9.67638 0.78658 4.54616 -0.000673 0.004274 -0.006650
6.90734 3.98109 6.78076 0.016280 -0.000346 -0.069972
5.51644 1.56228 6.84416 0.000362 0.021345 -0.006396
4.10721 3.98938 6.91087 0.017293 -0.008509 -0.011119
8.29010 1.57523 6.85203 -0.005106 0.026609 -0.005945
5.52619 6.41165 6.80868 0.002291 -0.010252 0.011576
15.21751 8.78799 6.84372 -0.001751 0.008433 -0.015885
13.81647 6.40360 6.83460 -0.000957 0.002031 -0.001520
12.44504 8.78232 6.84623 0.001159 0.007744 -0.012412
2.73718 1.56508 6.85893 -0.002727 0.005856 -0.007152
12.42353 3.98399 6.85720 0.000899 0.004374 -0.012313
11.05888 1.57950 6.85152 -0.012155 0.007074 -0.013430
9.68162 3.97998 6.84098 -0.040926 0.014259 0.010030
9.67420 8.77824 6.84936 -0.003698 0.004622 -0.016494
8.29899 6.39041 6.84209 -0.027231 -0.026294 0.018701
6.90447 8.78478 6.84081 -0.004837 -0.000630 -0.015864
11.05636 6.38369 6.85092 -0.005429 0.009123 -0.016323
7.62399 3.48249 9.31665 0.103391 -0.199586 -0.116424
7.51930 5.01782 9.15214 0.187771 0.316362 -0.149338
5.27769 4.31399 9.33783 0.130886 -0.029978 0.011250
4.05076 5.28657 9.26855 -0.080926 0.189844 0.021695
7.03305 4.24027 9.49503 -0.324904 -0.158505 0.071456
4.29571 4.34448 9.21282 -0.159254 -0.340001 -0.124346
8.67780 4.33503 11.74690 0.788408 0.249058 0.112304
6.55075 5.58521 12.15312 -0.038092 0.567197 0.016564
7.25938 4.34329 11.98069 -0.572603 -0.759971 0.354496
-----------------------------------------------------------------------------------
total drift: 0.000118 0.000298 -0.002627
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4846557268 eV
energy without entropy= -455.4859374199 energy(sigma->0) = -455.48508296
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.203 7.793
3 0.376 0.215 7.202 7.793
4 0.375 0.214 7.204 7.793
5 0.376 0.215 7.202 7.793
6 0.376 0.214 7.205 7.794
7 0.375 0.215 7.203 7.793
8 0.376 0.215 7.202 7.793
9 0.375 0.214 7.205 7.794
10 0.375 0.215 7.203 7.793
11 0.375 0.215 7.203 7.793
12 0.375 0.215 7.203 7.793
13 0.375 0.214 7.204 7.794
14 0.375 0.214 7.203 7.793
15 0.375 0.215 7.203 7.793
16 0.376 0.215 7.202 7.794
17 0.366 0.274 7.197 7.837
18 0.366 0.274 7.198 7.838
19 0.366 0.274 7.197 7.837
20 0.365 0.273 7.198 7.836
21 0.365 0.273 7.198 7.837
22 0.366 0.274 7.197 7.837
23 0.366 0.274 7.198 7.837
24 0.365 0.273 7.200 7.838
25 0.366 0.275 7.198 7.838
26 0.366 0.275 7.197 7.838
27 0.365 0.274 7.198 7.837
28 0.365 0.273 7.200 7.838
29 0.366 0.274 7.196 7.836
30 0.365 0.273 7.196 7.835
31 0.365 0.273 7.201 7.839
32 0.366 0.274 7.196 7.836
33 0.366 0.274 7.195 7.835
34 0.365 0.272 7.198 7.835
35 0.365 0.273 7.191 7.830
36 0.365 0.272 7.198 7.835
37 0.365 0.271 7.199 7.835
38 0.365 0.272 7.198 7.834
39 0.365 0.273 7.198 7.835
40 0.365 0.272 7.199 7.837
41 0.365 0.272 7.198 7.835
42 0.366 0.274 7.197 7.837
43 0.367 0.274 7.198 7.839
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.199 7.836
46 0.365 0.273 7.197 7.836
47 0.366 0.273 7.199 7.838
48 0.365 0.273 7.199 7.837
49 0.372 0.224 7.214 7.810
50 0.374 0.212 7.210 7.797
51 0.353 0.228 7.179 7.760
52 0.376 0.215 7.206 7.796
53 0.377 0.216 7.214 7.807
54 0.376 0.216 7.201 7.792
55 0.377 0.216 7.210 7.803
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.207 7.793
58 0.375 0.213 7.206 7.794
59 0.376 0.215 7.201 7.792
60 0.376 0.217 7.204 7.798
61 0.376 0.216 7.200 7.792
62 0.378 0.218 7.206 7.803
63 0.377 0.217 7.199 7.792
64 0.376 0.216 7.200 7.793
65 1.161 0.632 0.354 2.147
66 1.158 0.640 0.354 2.152
67 1.149 0.686 0.344 2.179
68 1.173 0.632 0.353 2.158
69 0.147 0.643 0.000 0.790
70 0.147 0.639 0.000 0.786
71 0.155 0.626 0.000 0.781
72 0.155 0.625 0.000 0.780
73 0.521 0.698 0.118 1.337
--------------------------------------------------
tot 29.46 21.47 462.36 513.28
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 0.000 -0.000 -0.000
2 -0.000 0.000 -0.000 -0.000
3 -0.000 0.000 -0.000 -0.000
4 -0.000 0.000 -0.000 -0.000
5 -0.000 0.000 -0.000 -0.000
6 -0.000 0.000 -0.000 -0.000
7 -0.000 0.000 -0.000 -0.000
8 -0.000 0.000 -0.000 -0.000
9 -0.000 0.000 -0.000 -0.000
10 -0.000 0.000 -0.000 -0.000
11 -0.000 0.000 -0.000 -0.000
12 -0.000 0.000 -0.000 -0.000
13 -0.000 0.000 -0.000 -0.000
14 -0.000 0.000 -0.000 -0.000
15 -0.000 0.000 -0.000 -0.000
16 0.000 0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 -0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -0.000
24 -0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.000 -0.000
26 -0.000 0.000 -0.000 -0.000
27 -0.000 0.000 -0.000 -0.000
28 -0.000 0.000 -0.000 -0.000
29 -0.000 0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 -0.000 0.000 -0.000 -0.000
32 -0.000 0.000 -0.000 -0.000
33 -0.000 0.000 -0.000 -0.000
34 -0.000 0.000 -0.000 -0.000
35 -0.000 0.000 -0.000 -0.000
36 0.000 0.000 -0.000 -0.000
37 -0.000 0.000 -0.000 -0.000
38 0.000 0.000 -0.000 -0.000
39 -0.000 0.000 -0.000 -0.000
40 0.000 0.000 -0.000 -0.000
41 0.000 0.000 -0.000 -0.000
42 0.000 0.000 -0.000 -0.000
43 0.000 0.000 -0.000 -0.000
44 -0.000 0.000 -0.000 -0.000
45 0.000 0.000 -0.000 -0.000
46 -0.000 0.000 -0.000 -0.000
47 0.000 0.000 -0.000 -0.000
48 -0.000 0.000 -0.000 -0.000
49 -0.000 0.000 -0.000 -0.000
50 0.000 0.000 -0.000 -0.000
51 -0.000 0.000 -0.000 -0.000
52 0.000 0.000 -0.000 -0.000
53 -0.000 0.000 -0.000 -0.000
54 0.000 0.000 -0.000 -0.000
55 -0.000 0.000 -0.000 -0.000
56 0.000 0.000 -0.000 -0.000
57 0.000 0.000 -0.000 -0.000
58 0.000 0.000 -0.000 -0.000
59 0.000 0.000 -0.000 -0.000
60 0.000 0.000 -0.000 -0.000
61 0.000 0.000 -0.000 -0.000
62 0.000 0.000 -0.000 -0.000
63 0.000 0.000 -0.000 -0.000
64 0.000 0.000 -0.000 -0.000
65 0.000 0.000 0.000 0.000
66 0.000 -0.000 0.000 0.000
67 -0.000 0.000 0.000 -0.000
68 0.000 0.000 0.000 0.000
69 0.000 -0.000 0.000 -0.000
70 -0.000 0.000 0.000 0.000
71 -0.000 -0.000 0.000 -0.000
72 0.000 -0.000 0.000 -0.000
73 -0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot -0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6261.388
User time (sec): 4972.939
System time (sec): 1288.448
Elapsed time (sec): 6274.392
Maximum memory used (kb): 220132.
Average memory used (kb): N/A
Minor page faults: 510708
Major page faults: 9
Voluntary context switches: 3848