./iterations/neb1_max1_image04_iter5_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 12:24:22
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 8 2.77 6 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 2.79 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 4 2.77 6 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 32 2.79
28 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 2.79 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 2.80
12 0.165 0.665 1.000- 10 2.77 4 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.79 26 2.79
27 2.80
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 2.80
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 36 2.77
30 2.77 10 2.79 1 2.79 11 2.80
18 0.748 0.499 0.079- 41 2.76 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 41 2.77 21 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 34 2.77 22 2.77 27 2.77 28 2.77 18 2.77 17 2.77
35 2.79 16 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 31 2.77 30 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 2.76 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 41 2.77 27 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 2.80
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 2.79 12 2.79 9 2.79
29 0.748 0.249 0.079- 42 2.75 32 2.77 44 2.77 48 2.77 18 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 21 2.77 25 2.77 30 2.77 29 2.78
33 2.78 15 2.79 14 2.79 13 2.80
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 2.77 24 2.78
28 2.78 6 2.79 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 27 2.78 53 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 2.76 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 2.76 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 49 2.76 48 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 2.77
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 0.413 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 0.452 0.404-
72 0.299 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)
0.664517090 0.665427180 0.999920950
0.414698330 0.915251960 0.999833040
0.414685240 0.665473890 0.999881780
0.164561480 0.915493720 0.999712070
0.914688120 0.415310880 0.000178120
0.914601970 0.165475240 0.999903340
0.664760250 0.415269970 0.999813860
0.164643290 0.165507350 0.000242480
0.914426900 0.915514740 0.999710840
0.914493770 0.665350620 0.999975510
0.664618850 0.915312650 0.999800940
0.164510380 0.665445360 0.999840980
0.664788160 0.165196750 0.999864480
0.414687260 0.415211640 0.999831240
0.414616200 0.165230480 0.000123000
0.164556130 0.415226790 0.000176880
0.748136200 0.748410210 0.078641980
0.748263850 0.498575970 0.078680930
0.498222400 0.748502690 0.078726840
0.998474430 0.498388150 0.079106940
0.498082710 0.998461820 0.078679780
0.248088030 0.248954860 0.079305000
0.248272910 0.998736170 0.078596710
0.998772310 0.249077580 0.079104300
0.498243150 0.498439010 0.078402640
0.248082910 0.748741680 0.078387310
0.248086700 0.498483190 0.078651550
0.998115200 0.748376520 0.078447670
0.748337020 0.248619060 0.078632720
0.747971440 0.998743810 0.078597530
0.497669080 0.248695620 0.078652730
0.998022810 0.999106410 0.078430820
0.330506600 0.332109000 0.156951860
0.081782210 0.581542010 0.156818470
0.082601180 0.332530350 0.158040740
0.831519120 0.581529290 0.156594460
0.581622660 0.081883080 0.156394820
0.581904790 0.831592080 0.156424450
0.331698940 0.081276160 0.156672200
0.831710800 0.832126350 0.156094290
0.582089280 0.581101490 0.156396800
0.582399970 0.330915820 0.155878510
0.331770440 0.582425010 0.155790690
0.832587050 0.331203940 0.156376700
0.331327200 0.832094050 0.156220150
0.081607060 0.082292660 0.156432320
0.080879390 0.832878620 0.155729230
0.831815330 0.081924770 0.156479750
0.415712970 0.414630820 0.233386010
0.416205600 0.162721800 0.235578100
0.162722420 0.415488650 0.237873130
0.665701190 0.164073340 0.235849340
0.164562130 0.667768590 0.234360450
0.914931660 0.915273300 0.235561800
0.912731200 0.666935710 0.235249930
0.665160890 0.914682310 0.235648600
0.165381630 0.163006470 0.236086140
0.913094380 0.414935050 0.236025750
0.915215070 0.164508920 0.235830460
0.665972140 0.414522000 0.235471620
0.415451550 0.914256130 0.235755430
0.415755990 0.665548230 0.235511200
0.165291560 0.914934280 0.235461670
0.664812290 0.664866350 0.235809280
0.506393190 0.362586120 0.320672470
0.416904560 0.522801840 0.314992010
0.251447900 0.449276720 0.321416790
0.089943700 0.550718610 0.319034390
0.413408130 0.441509280 0.326852250
0.161274820 0.452234240 0.317087380
0.557191540 0.451639880 0.404352640
0.299473550 0.582367450 0.418344210
0.428907530 0.451596680 0.412419940
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)
0.66451709 0.66542718 0.99992095
0.41469833 0.91525196 0.99983304
0.41468524 0.66547389 0.99988178
0.16456148 0.91549372 0.99971207
0.91468812 0.41531088 0.00017812
0.91460197 0.16547524 0.99990334
0.66476025 0.41526997 0.99981386
0.16464329 0.16550735 0.00024248
0.91442690 0.91551474 0.99971084
0.91449377 0.66535062 0.99997551
0.66461885 0.91531265 0.99980094
0.16451038 0.66544536 0.99984098
0.66478816 0.16519675 0.99986448
0.41468726 0.41521164 0.99983124
0.41461620 0.16523048 0.00012300
0.16455613 0.41522679 0.00017688
0.74813620 0.74841021 0.07864198
0.74826385 0.49857597 0.07868093
0.49822240 0.74850269 0.07872684
0.99847443 0.49838815 0.07910694
0.49808271 0.99846182 0.07867978
0.24808803 0.24895486 0.07930500
0.24827291 0.99873617 0.07859671
0.99877231 0.24907758 0.07910430
0.49824315 0.49843901 0.07840264
0.24808291 0.74874168 0.07838731
0.24808670 0.49848319 0.07865155
0.99811520 0.74837652 0.07844767
0.74833702 0.24861906 0.07863272
0.74797144 0.99874381 0.07859753
0.49766908 0.24869562 0.07865273
0.99802281 0.99910641 0.07843082
0.33050660 0.33210900 0.15695186
0.08178221 0.58154201 0.15681847
0.08260118 0.33253035 0.15804074
0.83151912 0.58152929 0.15659446
0.58162266 0.08188308 0.15639482
0.58190479 0.83159208 0.15642445
0.33169894 0.08127616 0.15667220
0.83171080 0.83212635 0.15609429
0.58208928 0.58110149 0.15639680
0.58239997 0.33091582 0.15587851
0.33177044 0.58242501 0.15579069
0.83258705 0.33120394 0.15637670
0.33132720 0.83209405 0.15622015
0.08160706 0.08229266 0.15643232
0.08087939 0.83287862 0.15572923
0.83181533 0.08192477 0.15647975
0.41571297 0.41463082 0.23338601
0.41620560 0.16272180 0.23557810
0.16272242 0.41548865 0.23787313
0.66570119 0.16407334 0.23584934
0.16456213 0.66776859 0.23436045
0.91493166 0.91527330 0.23556180
0.91273120 0.66693571 0.23524993
0.66516089 0.91468231 0.23564860
0.16538163 0.16300647 0.23608614
0.91309438 0.41493505 0.23602575
0.91521507 0.16450892 0.23583046
0.66597214 0.41452200 0.23547162
0.41545155 0.91425613 0.23575543
0.41575599 0.66554823 0.23551120
0.16529156 0.91493428 0.23546167
0.66481229 0.66486635 0.23580928
0.50639319 0.36258612 0.32067247
0.41690456 0.52280184 0.31499201
0.25144790 0.44927672 0.32141679
0.08994370 0.55071861 0.31903439
0.41340813 0.44150928 0.32685225
0.16127482 0.45223424 0.31708738
0.55719154 0.45163988 0.40435264
0.29947355 0.58236745 0.41834421
0.42890753 0.45159668 0.41241994
position of ions in cartesian coordinates (Angst):
11.05619653 6.38912362 29.05011389
9.67137211 8.78782546 29.04755989
8.28659479 6.38957210 29.04897590
6.89947011 8.79014673 29.04404542
12.44331051 3.98762274 0.00517482
11.05740405 1.58881662 29.04960227
9.67215849 3.98722994 29.04700266
2.74286534 1.58912493 0.00704463
15.21326938 8.79034855 29.04400968
13.82723852 6.38838852 29.05169899
12.44255230 8.78840817 29.04662731
5.51277304 6.38929817 29.04779057
8.28619958 1.58614269 29.04847330
6.89930097 3.98666988 29.04750760
5.51275512 1.58646655 0.00357345
4.12620618 3.98681534 0.00513879
12.44328549 7.18588824 2.28473908
11.05975716 4.78709557 2.28587068
9.67302889 7.18677619 2.28720447
13.83277561 4.78529221 2.29824729
11.05711605 9.58676800 2.28583727
4.13059589 2.39034927 2.30400141
8.28902069 9.58940218 2.28342388
12.45403755 2.39152757 2.29817059
8.28704349 4.78578054 2.27778568
6.90108227 7.18907086 2.27734031
5.51382891 4.78620474 2.28501712
15.21459084 7.18556476 2.27909391
9.67494481 2.38712508 2.28447006
13.82917055 9.58947554 2.28344770
6.89623889 2.38786017 2.28505140
16.60347508 9.59295705 2.27860438
5.50532311 3.18875682 4.55982986
4.13046010 5.58369706 4.55595456
2.75915630 3.19280242 4.59146445
12.44264756 5.58357493 4.54944653
6.90230687 0.78620341 4.54364651
11.06140903 7.98456203 4.54450733
4.12806321 0.78037605 4.55170507
13.83394492 7.98969185 4.53491539
9.67487244 5.57946739 4.54370403
8.29142532 3.17730045 4.52864646
6.90694942 5.59217522 4.52609507
11.06682158 3.18006685 4.54312008
8.28606305 7.98938172 4.53857192
1.36095452 0.79013601 4.54473597
5.51372251 7.99691479 4.52430951
9.67639903 0.78660370 4.54611393
6.90745316 3.98109311 6.78042616
5.51646990 1.56237937 6.84411166
4.10732763 3.98932960 6.91078781
8.29009469 1.57535623 6.85199184
5.52622550 6.41160475 6.80873599
15.21752719 8.78803035 6.84363811
13.81648395 6.40360782 6.83457753
12.44506758 8.78235594 6.84615986
2.73718774 1.56511264 6.85887145
12.42355748 3.98401419 6.85711697
11.05884468 1.57953846 6.85144333
9.68144826 3.98004827 6.84101816
9.67420265 8.77826396 6.84926353
8.29887819 6.39028588 6.84216806
6.90446321 8.78477524 6.84072909
11.05636045 6.38373879 6.85082800
7.62430849 3.48138401 9.31630823
7.52030482 5.01970115 9.15127717
5.27832061 4.31374700 9.33793252
4.05007775 5.28774505 9.26871806
7.03089903 4.23916764 9.49584573
4.29497557 4.34214374 9.21215272
8.68116975 4.33643697 11.74741888
6.54855795 5.59162255 12.15390771
7.25865832 4.33602218 11.98179339
--------------------------------------------------------------------------------------------------------
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 4706 (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) : 0.4216746E+04 (-0.2538354E+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] -14402.470596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010838 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64137153
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400615.51778198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.56123857
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00091646
eigenvalues EBANDS = 2459.69529927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4216.74552069 eV
energy without entropy = 4216.74643715 energy(sigma->0) = 4216.74582617
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4322270E+04 (-0.3928220E+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] -14402.470596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010838 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64137153
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400615.51778198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.56123857
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00187317
eigenvalues EBANDS = -1862.57400728
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.52474258 eV
energy without entropy = -105.52286941 energy(sigma->0) = -105.52411819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3217427E+03 (-0.3008160E+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] -14402.470596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010838 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64137153
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400615.51778198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.56123857
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01375678
eigenvalues EBANDS = -2184.33229474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.26740009 eV
energy without entropy = -427.28115686 energy(sigma->0) = -427.27198568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10832
total energy-change (2. order) :-0.8459934E+01 (-0.8360910E+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] -14402.470596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010838 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64137153
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400615.51778198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.56123857
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01387907
eigenvalues EBANDS = -2192.79235084
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.72733390 eV
energy without entropy = -435.74121297 energy(sigma->0) = -435.73196026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11112
total energy-change (2. order) :-0.2849780E+00 (-0.2842385E+00)
number of electron 674.0000008 magnetization 69.8761721
augmentation part 188.3588968 magnetization 53.6292525
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.000146 electrons x Angstroem
Tr[quadrupol] -14402.470596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010838 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99829E+01 rms(broyden)= 0.99825E+01
rms(prec ) = 0.10058E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64137153
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400615.51778198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.56123857
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01388605
eigenvalues EBANDS = -2193.07733585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.01231193 eV
energy without entropy = -436.02619798 energy(sigma->0) = -436.01694061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9702
total energy-change (2. order) : 0.4649811E+02 (-0.1085826E+02)
number of electron 674.0000008 magnetization 67.0988326
augmentation part 199.4804174 magnetization 51.0279557
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.867142 electrons x Angstroem
Tr[quadrupol] -14389.727890
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021998 eV
added-field ion interaction 43.841143 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72503E+01 rms(broyden)= 0.72496E+01
rms(prec ) = 0.77807E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9044
0.9044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.47135488
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -399756.75083577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19356274
PAW double counting = 52101.68566925 -50393.63265859
entropy T*S EENTRO = 0.01289474
eigenvalues EBANDS = -2964.00857768
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.51420437 eV
energy without entropy = -389.52709911 energy(sigma->0) = -389.51850262
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11374
total energy-change (2. order) :-0.4235501E+03 (-0.4459468E+02)
number of electron 674.0000008 magnetization 65.5428552
augmentation part 181.1352948 magnetization 46.9620221
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -6.634734 electrons x Angstroem
Tr[quadrupol] -14389.943186
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.287805 eV
added-field ion interaction -474.009000 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15059E+02 rms(broyden)= 0.15058E+02
rms(prec ) = 0.20286E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6037
1.0619 0.1454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 878.35540425
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400619.14579959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.48968509
PAW double counting = 56004.57102420 -54329.27090206
entropy T*S EENTRO = -0.00161043
eigenvalues EBANDS = -1966.57644632
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -813.06425880 eV
energy without entropy = -813.06264837 energy(sigma->0) = -813.06372199
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10021
total energy-change (2. order) : 0.3168600E+03 (-0.1161848E+02)
number of electron 674.0000008 magnetization 62.7063702
augmentation part 195.8430331 magnetization 50.5657424
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 2.426791 electrons x Angstroem
Tr[quadrupol] -14404.926424
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.172293 eV
added-field ion interaction 129.934816 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91179E+01 rms(broyden)= 0.91176E+01
rms(prec ) = 0.10274E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6274
1.3964 0.3280 0.1577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1483.41473250
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400323.98341452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.34765924
PAW double counting = 57948.54541114 -56297.72940212
entropy T*S EENTRO = -0.01263571
eigenvalues EBANDS = -2525.30096289
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.20422631 eV
energy without entropy = -496.19159060 energy(sigma->0) = -496.20001441
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10166
total energy-change (2. order) : 0.8006745E+02 (-0.6702133E+01)
number of electron 674.0000008 magnetization 60.1283704
augmentation part 200.3368957 magnetization 49.5601364
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.240942 electrons x Angstroem
Tr[quadrupol] -14379.857372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001698 eV
added-field ion interaction -13.619368 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57106E+01 rms(broyden)= 0.57103E+01
rms(prec ) = 0.76119E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7102
1.6966 0.6504 0.3736 0.1200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.03114314
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -399697.79258080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.72490028
PAW double counting = 60699.77779718 -59078.70747346
entropy T*S EENTRO = -0.02372167
eigenvalues EBANDS = -2902.66122302
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.13677230 eV
energy without entropy = -416.11305063 energy(sigma->0) = -416.12886507
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10301
total energy-change (2. order) : 0.2552463E+02 (-0.4093870E+01)
number of electron 674.0000008 magnetization 58.4005645
augmentation part 199.9700123 magnetization 43.6208853
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -2.398881 electrons x Angstroem
Tr[quadrupol] -14408.466406
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.168353 eV
added-field ion interaction -106.968363 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42093E+01 rms(broyden)= 0.42090E+01
rms(prec ) = 0.60120E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6899
1.8239 0.5719 0.5719 0.3583 0.1234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1246.51549403
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400370.42926328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.20287442
PAW double counting = 61216.21594393 -59588.29669286
entropy T*S EENTRO = -0.01567153
eigenvalues EBANDS = -2120.31920901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.61213826 eV
energy without entropy = -390.59646672 energy(sigma->0) = -390.60691441
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10309
total energy-change (2. order) : 0.4445514E+01 (-0.2312657E+01)
number of electron 674.0000008 magnetization 56.7605477
augmentation part 199.4362299 magnetization 40.4523524
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.869189 electrons x Angstroem
Tr[quadrupol] -14421.955129
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022102 eV
added-field ion interaction -41.351277 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43943E+01 rms(broyden)= 0.43940E+01
rms(prec ) = 0.55128E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6667
2.0975 0.6879 0.4323 0.4323 0.1246 0.2258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.27883044
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400597.67448646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.12965105
PAW double counting = 61701.72411700 -60075.51302589
entropy T*S EENTRO = -0.01252664
eigenvalues EBANDS = -1953.61357029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.16662474 eV
energy without entropy = -386.15409810 energy(sigma->0) = -386.16244920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9987
total energy-change (2. order) : 0.1056440E+02 (-0.7556088E+00)
number of electron 674.0000008 magnetization 55.7210089
augmentation part 200.5017871 magnetization 39.4729115
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.073016 electrons x Angstroem
Tr[quadrupol] -14413.597088
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000156 eV
added-field ion interaction -3.909427 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28674E+01 rms(broyden)= 0.28665E+01
rms(prec ) = 0.36329E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6391
2.0601 0.5680 0.5680 0.4469 0.4469 0.1241 0.2600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.74262654
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400395.74449042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48431111
PAW double counting = 62405.55489685 -60788.00366789
entropy T*S EENTRO = 0.01096187
eigenvalues EBANDS = -2172.16125090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.60222678 eV
energy without entropy = -375.61318865 energy(sigma->0) = -375.60588074
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10169
total energy-change (2. order) : 0.6917624E+00 (-0.3318456E+00)
number of electron 674.0000008 magnetization 55.0483045
augmentation part 200.8685440 magnetization 39.0064971
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.242225 electrons x Angstroem
Tr[quadrupol] -14407.947945
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001716 eV
added-field ion interaction 10.078342 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22645E+01 rms(broyden)= 0.22645E+01
rms(prec ) = 0.28871E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6073
2.0742 0.5490 0.5490 0.5512 0.1242 0.3858 0.3858 0.2395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.72883555
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400260.61906877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.00818441
PAW double counting = 62281.39328113 -60663.23367731
entropy T*S EENTRO = -0.00280415
eigenvalues EBANDS = -2319.69960134
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.91046443 eV
energy without entropy = -374.90766028 energy(sigma->0) = -374.90952972
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10155
total energy-change (2. order) : 0.7924450E+00 (-0.1380049E+00)
number of electron 674.0000008 magnetization 53.4926361
augmentation part 200.9262933 magnetization 37.7853605
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.310318 electrons x Angstroem
Tr[quadrupol] -14403.920574
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002817 eV
added-field ion interaction 11.059741 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14742E+01 rms(broyden)= 0.14742E+01
rms(prec ) = 0.17149E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6347
2.1170 0.7902 0.7902 0.5615 0.4390 0.4390 0.1242 0.2580 0.1936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.70913322
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400187.12205220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.28865335
PAW double counting = 62291.47120519 -60673.46807587
entropy T*S EENTRO = -0.01631016
eigenvalues EBANDS = -2391.49495903
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.11801944 eV
energy without entropy = -374.10170928 energy(sigma->0) = -374.11258272
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10449
total energy-change (2. order) :-0.4196018E+01 (-0.1334798E+00)
number of electron 674.0000008 magnetization 51.4071513
augmentation part 201.1140468 magnetization 35.6468144
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.494229 electrons x Angstroem
Tr[quadrupol] -14397.305792
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007146 eV
added-field ion interaction 17.614354 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12966E+01 rms(broyden)= 0.12964E+01
rms(prec ) = 0.14666E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6403
2.0791 0.9600 0.9600 0.5461 0.5461 0.3702 0.3702 0.1242 0.2392 0.2082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.25941814
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400059.92866748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.64247703
PAW double counting = 62379.37465216 -60762.30090389
entropy T*S EENTRO = -0.01044243
eigenvalues EBANDS = -2524.86495720
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.31403763 eV
energy without entropy = -378.30359519 energy(sigma->0) = -378.31055681
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10591
total energy-change (2. order) :-0.5394090E+01 (-0.1397693E+00)
number of electron 674.0000008 magnetization 48.4455249
augmentation part 200.9667050 magnetization 33.2463637
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.706097 electrons x Angstroem
Tr[quadrupol] -14395.883844
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014586 eV
added-field ion interaction 44.125883 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12888E+01 rms(broyden)= 0.12888E+01
rms(prec ) = 0.15223E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6656
1.8272 1.2327 1.2327 0.6639 0.6639 0.3964 0.3964 0.1242 0.3300 0.2637
0.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.76350669
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400032.25310366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.43359302
PAW double counting = 62347.66204058 -60728.87823649
entropy T*S EENTRO = -0.01243848
eigenvalues EBANDS = -2582.93787520
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70812749 eV
energy without entropy = -383.69568900 energy(sigma->0) = -383.70398133
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11304
total energy-change (2. order) :-0.5723928E+01 (-0.2254568E+00)
number of electron 674.0000008 magnetization 46.4854541
augmentation part 200.5254092 magnetization 31.8540716
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.828523 electrons x Angstroem
Tr[quadrupol] -14396.516424
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020082 eV
added-field ion interaction 59.192598 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93625E+00 rms(broyden)= 0.93621E+00
rms(prec ) = 0.10000E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6746
1.8426 1.8426 0.9315 0.6706 0.6706 0.5998 0.3697 0.3697 0.1242 0.2623
0.2253 0.1863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1412.82472510
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400053.61718774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.79682014
PAW double counting = 62245.67420324 -60623.74650509
entropy T*S EENTRO = -0.00617779
eigenvalues EBANDS = -2581.87231940
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.43205549 eV
energy without entropy = -389.42587770 energy(sigma->0) = -389.42999623
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10333
total energy-change (2. order) :-0.2592163E+01 (-0.6101522E-01)
number of electron 674.0000008 magnetization 44.5508990
augmentation part 200.4460054 magnetization 30.2896320
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.935290 electrons x Angstroem
Tr[quadrupol] -14396.252297
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025592 eV
added-field ion interaction 72.401553 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64081E+00 rms(broyden)= 0.64079E+00
rms(prec ) = 0.66230E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6767
1.9379 1.9379 0.8739 0.6585 0.6585 0.7053 0.4041 0.4041 0.4125 0.1242
0.2507 0.2426 0.1866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.02817141
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400044.40208930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.88982559
PAW double counting = 62242.79396256 -60620.42810278
entropy T*S EENTRO = -0.01187722
eigenvalues EBANDS = -2605.40849526
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.02421895 eV
energy without entropy = -392.01234174 energy(sigma->0) = -392.02025988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10606
total energy-change (2. order) :-0.2596048E+01 (-0.4455470E-01)
number of electron 674.0000008 magnetization 41.6018258
augmentation part 200.4739883 magnetization 27.9849976
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 1.021914 electrons x Angstroem
Tr[quadrupol] -14394.838633
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030551 eV
added-field ion interaction 73.009194 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64410E+00 rms(broyden)= 0.64409E+00
rms(prec ) = 0.69818E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7102
2.1296 2.1296 0.8562 0.8562 0.6926 0.6926 0.6836 0.3965 0.3965 0.1242
0.3090 0.2565 0.2332 0.1870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.63085264
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400019.24131795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.95440863
PAW double counting = 62259.15865678 -60637.24708107
entropy T*S EENTRO = -0.01516605
eigenvalues EBANDS = -2631.37500566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.62026662 eV
energy without entropy = -394.60510057 energy(sigma->0) = -394.61521127
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11542
total energy-change (2. order) :-0.3157035E+01 (-0.8629231E-01)
number of electron 674.0000008 magnetization 38.4454217
augmentation part 200.4995852 magnetization 25.8837631
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 1.071366 electrons x Angstroem
Tr[quadrupol] -14393.825913
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033580 eV
added-field ion interaction 73.345639 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69598E+00 rms(broyden)= 0.69597E+00
rms(prec ) = 0.78425E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7290
2.3087 2.3087 1.0469 1.0469 0.6742 0.6742 0.6421 0.3869 0.3869 0.3812
0.1242 0.2891 0.2522 0.2257 0.1864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.96426876
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400000.16844112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.79253085
PAW double counting = 62227.93349714 -60606.12106069
entropy T*S EENTRO = -0.01569824
eigenvalues EBANDS = -2651.67678433
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.77730157 eV
energy without entropy = -397.76160333 energy(sigma->0) = -397.77206883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11857
total energy-change (2. order) :-0.2809063E+01 (-0.9121174E-01)
number of electron 674.0000008 magnetization 34.3251460
augmentation part 200.4377416 magnetization 22.9318589
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 1.077030 electrons x Angstroem
Tr[quadrupol] -14393.492204
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033936 eV
added-field ion interaction 64.093069 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65323E+00 rms(broyden)= 0.65322E+00
rms(prec ) = 0.73017E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7738
2.6539 2.5628 1.2512 1.2512 0.6581 0.6581 0.6166 0.6166 0.3868 0.3868
0.1242 0.3354 0.2522 0.2352 0.1868 0.2048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1417.71134307
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400000.65188242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.85422074
PAW double counting = 62171.51928493 -60549.46374881
entropy T*S EENTRO = -0.01626257
eigenvalues EBANDS = -2643.05370580
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.58636481 eV
energy without entropy = -400.57010224 energy(sigma->0) = -400.58094395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12289
total energy-change (2. order) :-0.3527500E+01 (-0.1272799E+00)
number of electron 674.0000008 magnetization 28.8650695
augmentation part 200.3030937 magnetization 18.9544870
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.984245 electrons x Angstroem
Tr[quadrupol] -14394.192712
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028341 eV
added-field ion interaction 55.634856 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55718E+00 rms(broyden)= 0.55717E+00
rms(prec ) = 0.62010E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8479
4.0790 2.3839 1.3734 1.3734 0.6647 0.6647 0.6747 0.6747 0.4498 0.3893
0.3893 0.1242 0.2985 0.2555 0.2336 0.1868 0.1993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.25872501
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400018.65710913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.25461869
PAW double counting = 62074.16712630 -60451.53569317
entropy T*S EENTRO = -0.01646495
eigenvalues EBANDS = -2618.09945409
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.11386529 eV
energy without entropy = -404.09740034 energy(sigma->0) = -404.10837697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12874
total energy-change (2. order) :-0.4153887E+01 (-0.1712804E+00)
number of electron 674.0000008 magnetization 25.7904097
augmentation part 200.1060469 magnetization 18.1454255
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.755694 electrons x Angstroem
Tr[quadrupol] -14395.570839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016707 eV
added-field ion interaction 38.206545 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63856E+00 rms(broyden)= 0.63854E+00
rms(prec ) = 0.75145E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8557
4.5813 2.4674 1.4154 1.4154 0.6713 0.6713 0.6745 0.6745 0.5213 0.3891
0.3891 0.1242 0.2963 0.2664 0.2329 0.2329 0.1868 0.1929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.84204800
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400050.94892225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.14784587
PAW double counting = 61950.38014725 -60327.14092172
entropy T*S EENTRO = -0.02517611
eigenvalues EBANDS = -2570.03715932
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.26775223 eV
energy without entropy = -408.24257612 energy(sigma->0) = -408.25936020
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11661
total energy-change (2. order) :-0.1546574E+01 (-0.5257194E-01)
number of electron 674.0000008 magnetization 25.2870428
augmentation part 200.0037879 magnetization 19.1279033
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.643835 electrons x Angstroem
Tr[quadrupol] -14398.172513
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012127 eV
added-field ion interaction 55.602654 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60571E+00 rms(broyden)= 0.60570E+00
rms(prec ) = 0.70098E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8183
4.5381 2.4232 1.4005 1.4005 0.6696 0.6696 0.6845 0.6845 0.5323 0.3889
0.3889 0.1242 0.3047 0.2690 0.2455 0.2338 0.1868 0.1954 0.2068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.24273651
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400079.99333180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.96638787
PAW double counting = 61876.45741169 -60252.90041193
entropy T*S EENTRO = -0.02413613
eigenvalues EBANDS = -2559.07736839
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.81432612 eV
energy without entropy = -409.79018999 energy(sigma->0) = -409.80628074
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10576
total energy-change (2. order) :-0.2244404E+00 (-0.3495490E-02)
number of electron 674.0000008 magnetization 25.6581313
augmentation part 199.9917487 magnetization 19.7365976
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.646418 electrons x Angstroem
Tr[quadrupol] -14399.131778
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012224 eV
added-field ion interaction 67.397767 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57303E+00 rms(broyden)= 0.57303E+00
rms(prec ) = 0.65241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8123
4.5509 2.3972 1.3896 1.3896 0.7111 0.6706 0.6706 0.6929 0.6929 0.5650
0.3886 0.3886 0.1242 0.3053 0.2863 0.2493 0.2338 0.1868 0.1953 0.1581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1421.03775240
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400085.71343013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.76316398
PAW double counting = 61864.11598878 -60240.51940260
entropy T*S EENTRO = -0.02497610
eigenvalues EBANDS = -2565.21224889
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.03876651 eV
energy without entropy = -410.01379041 energy(sigma->0) = -410.03044114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10322
total energy-change (2. order) : 0.1043893E+00 (-0.7830977E-03)
number of electron 674.0000008 magnetization 27.3938424
augmentation part 199.9966554 magnetization 21.2654878
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.688828 electrons x Angstroem
Tr[quadrupol] -14399.242988
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013881 eV
added-field ion interaction 77.985211 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55208E+00 rms(broyden)= 0.55208E+00
rms(prec ) = 0.61998E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8434
4.5531 2.3589 1.8240 1.3661 1.3661 0.6723 0.6723 0.7209 0.7209 0.5902
0.3895 0.3895 0.1242 0.3061 0.3061 0.2656 0.2656 0.2347 0.2069 0.1868
0.1916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1431.62353956
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400082.29373627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.82859268
PAW double counting = 61872.02957203 -60248.44177910
entropy T*S EENTRO = -0.02618787
eigenvalues EBANDS = -2579.16876427
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.93437719 eV
energy without entropy = -409.90818932 energy(sigma->0) = -409.92564790
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11924
total energy-change (2. order) : 0.5925353E+00 (-0.6787005E-02)
number of electron 674.0000008 magnetization 30.4681506
augmentation part 200.0242330 magnetization 23.3444770
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.724711 electrons x Angstroem
Tr[quadrupol] -14397.200025
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015365 eV
added-field ion interaction 56.100438 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55072E+00 rms(broyden)= 0.55072E+00
rms(prec ) = 0.63182E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9419
4.8676 3.7366 2.3181 1.3577 1.3577 0.6741 0.6741 0.7875 0.7875 0.6325
0.6325 0.3888 0.3888 0.3925 0.1242 0.3026 0.2607 0.2472 0.2347 0.1868
0.1968 0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.73728227
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400066.17796103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.38916540
PAW double counting = 61900.94738696 -60277.35081245
entropy T*S EENTRO = -0.02480339
eigenvalues EBANDS = -2573.37648571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.34184190 eV
energy without entropy = -409.31703850 energy(sigma->0) = -409.33357410
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13704
total energy-change (2. order) : 0.4565593E-01 (-0.1175300E-01)
number of electron 674.0000008 magnetization 35.0723847
augmentation part 200.0544075 magnetization 26.3176878
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.796816 electrons x Angstroem
Tr[quadrupol] -14395.132521
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018575 eV
added-field ion interaction 47.417774 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60150E+00 rms(broyden)= 0.60149E+00
rms(prec ) = 0.69813E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0535
6.2736 5.0875 2.4038 1.3764 1.3764 0.8917 0.8917 0.6691 0.6691 0.6343
0.6343 0.4954 0.3880 0.3880 0.1242 0.3257 0.3146 0.2547 0.2436 0.2345
0.1869 0.1966 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.05140922
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400043.96861010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.72662025
PAW double counting = 61927.01004060 -60303.52727443
entropy T*S EENTRO = -0.01581071
eigenvalues EBANDS = -2587.08694686
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.29618597 eV
energy without entropy = -409.28037526 energy(sigma->0) = -409.29091573
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14427
total energy-change (2. order) : 0.8147960E+00 (-0.1731306E-01)
number of electron 674.0000008 magnetization 31.9328181
augmentation part 200.0590186 magnetization 21.7671501
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.935941 electrons x Angstroem
Tr[quadrupol] -14393.216282
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025627 eV
added-field ion interaction 47.319482 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65563E+00 rms(broyden)= 0.65562E+00
rms(prec ) = 0.69515E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9519
5.6589 3.9001 2.3510 1.3967 1.3967 0.8702 0.8702 0.6703 0.6703 0.4463
0.6296 0.6296 0.5180 0.3881 0.3881 0.1242 0.3395 0.3090 0.2552 0.2443
0.2345 0.1869 0.1966 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.94606479
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400017.37612554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.90108712
PAW double counting = 61952.10767947 -60328.54899526
entropy T*S EENTRO = -0.00686232
eigenvalues EBANDS = -2614.01862429
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.48138997 eV
energy without entropy = -408.47452766 energy(sigma->0) = -408.47910254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12263
total energy-change (2. order) :-0.1339701E+01 (-0.8002205E-02)
number of electron 674.0000008 magnetization 21.9588454
augmentation part 200.0428570 magnetization 12.5843667
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.882794 electrons x Angstroem
Tr[quadrupol] -14396.064612
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022799 eV
added-field ion interaction 76.239558 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58591E+00 rms(broyden)= 0.58591E+00
rms(prec ) = 0.62763E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0282
8.6731 2.3082 1.8176 1.8176 1.4916 1.4916 0.9198 0.9198 0.6690 0.6690
0.6690 0.5880 0.5880 0.3879 0.3879 0.3585 0.1242 0.3071 0.2569 0.2424
0.2372 0.2270 0.1868 0.1966 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1429.86896814
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400041.79669050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.45790821
PAW double counting = 61922.02863331 -60298.47842126
entropy T*S EENTRO = -0.00803191
eigenvalues EBANDS = -2618.40784335
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.82109131 eV
energy without entropy = -409.81305940 energy(sigma->0) = -409.81841401
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16467
total energy-change (2. order) :-0.2874185E+01 (-0.1302802E+00)
number of electron 674.0000008 magnetization 14.9212213
augmentation part 199.9411696 magnetization 9.7133031
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.378667 electrons x Angstroem
Tr[quadrupol] -14401.421928
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004195 eV
added-field ion interaction 37.221542 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62730E+00 rms(broyden)= 0.62728E+00
rms(prec ) = 0.66594E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1217
11.0575 2.2800 2.1010 2.1010 1.5388 1.5388 0.9778 0.9778 0.6687 0.6687
0.6256 0.6256 0.5257 0.3883 0.3883 0.4317 0.3554 0.1242 0.3046 0.2556
0.2452 0.2345 0.1715 0.1869 0.1972 0.1937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.86955725
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400136.66182992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.72860915
PAW double counting = 61808.79353982 -60185.30194811
entropy T*S EENTRO = -0.02701573
eigenvalues EBANDS = -2484.61057499
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.69527648 eV
energy without entropy = -412.66826075 energy(sigma->0) = -412.68627124
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15684
total energy-change (2. order) :-0.1474638E+01 (-0.5080530E-01)
number of electron 674.0000008 magnetization 5.7182431
augmentation part 199.8659232 magnetization 3.1448338
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.151237 electrons x Angstroem
Tr[quadrupol] -14405.568619
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000669 eV
added-field ion interaction -8.999994 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56986E+00 rms(broyden)= 0.56985E+00
rms(prec ) = 0.59401E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2213
14.1644 2.1519 2.1519 2.1905 1.6188 1.6188 0.9978 0.9978 0.6690 0.6690
0.6392 0.6392 0.5565 0.5565 0.3884 0.3884 0.3726 0.1242 0.3025 0.3025
0.2553 0.2428 0.2347 0.1966 0.1714 0.1870 0.1866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.65154701
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400215.02297573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.39248125
PAW double counting = 61747.69971479 -60124.25320546
entropy T*S EENTRO = -0.00423670
eigenvalues EBANDS = -2360.14762560
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.16991439 eV
energy without entropy = -414.16567769 energy(sigma->0) = -414.16850215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15504
total energy-change (2. order) :-0.1324640E+01 (-0.4401640E-01)
number of electron 674.0000008 magnetization 4.5947158
augmentation part 199.8389147 magnetization 3.6183469
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.579814 electrons x Angstroem
Tr[quadrupol] -14411.266873
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009835 eV
added-field ion interaction -44.883893 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34782E+00 rms(broyden)= 0.34779E+00
rms(prec ) = 0.36670E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1917
14.4660 2.1374 2.1374 2.1715 1.6264 1.6264 0.9891 0.9891 0.6691 0.6691
0.6565 0.6565 0.5335 0.5335 0.3885 0.3885 0.3739 0.1242 0.3016 0.3016
0.2554 0.2396 0.2353 0.1963 0.1874 0.1861 0.1709 0.1557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.75848190
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400305.12738472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.15847981
PAW double counting = 61705.23801080 -60082.12968543
entropy T*S EENTRO = 0.00953077
eigenvalues EBANDS = -2233.91637374
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.49455456 eV
energy without entropy = -415.50408533 energy(sigma->0) = -415.49773149
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10919
total energy-change (2. order) :-0.3238131E+00 (-0.1589881E-02)
number of electron 674.0000008 magnetization 4.8370880
augmentation part 199.8466362 magnetization 4.0765912
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.611812 electrons x Angstroem
Tr[quadrupol] -14411.755994
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010951 eV
added-field ion interaction -51.011702 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31414E+00 rms(broyden)= 0.31414E+00
rms(prec ) = 0.33721E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1707
14.5233 2.1622 2.1622 2.1510 1.6320 1.6320 0.9724 0.9724 0.6692 0.6692
0.6608 0.6608 0.5027 0.5027 0.3890 0.3890 0.3779 0.3779 0.3636 0.1242
0.3042 0.2791 0.2548 0.2423 0.2346 0.1966 0.1714 0.1869 0.1851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.62955660
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400312.68074996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.81577118
PAW double counting = 61708.68551045 -60085.72473490
entropy T*S EENTRO = 0.00701611
eigenvalues EBANDS = -2220.06512317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.81836763 eV
energy without entropy = -415.82538375 energy(sigma->0) = -415.82070634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10346
total energy-change (2. order) :-0.6742213E-01 (-0.5768211E-03)
number of electron 674.0000008 magnetization 5.1963180
augmentation part 199.8629623 magnetization 4.4339924
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.587219 electrons x Angstroem
Tr[quadrupol] -14411.453728
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010088 eV
added-field ion interaction -50.713197 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30277E+00 rms(broyden)= 0.30277E+00
rms(prec ) = 0.32819E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2520
16.3160 2.2831 2.2831 1.8542 1.8542 1.7827 1.0612 1.0612 0.9320 0.9320
0.6684 0.6684 0.6091 0.6091 0.5621 0.5621 0.3883 0.3883 0.3657 0.1242
0.3031 0.3031 0.2552 0.2442 0.2345 0.1967 0.1869 0.1869 0.1716 0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.92892431
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400305.93740630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.71303255
PAW double counting = 61719.81885631 -60096.97713670
entropy T*S EENTRO = 0.00763867
eigenvalues EBANDS = -2226.95408466
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.88578976 eV
energy without entropy = -415.89342843 energy(sigma->0) = -415.88833599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14002
total energy-change (2. order) :-0.5079266E+00 (-0.5889538E-02)
number of electron 674.0000008 magnetization 3.9449837
augmentation part 199.9596732 magnetization 3.1545451
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.545452 electrons x Angstroem
Tr[quadrupol] -14410.800678
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008704 eV
added-field ion interaction -48.733534 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24710E+00 rms(broyden)= 0.24710E+00
rms(prec ) = 0.26911E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2858
17.9298 2.1564 2.1564 2.1221 2.1221 1.4721 1.1839 1.1839 0.9729 0.9729
0.6685 0.6685 0.6098 0.6098 0.5732 0.5732 0.3882 0.3882 0.3870 0.3582
0.1242 0.3030 0.2897 0.2553 0.2442 0.2345 0.1967 0.1867 0.1867 0.1715
0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.90997208
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400276.80288404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.97107642
PAW double counting = 61774.43729453 -60152.32421980
entropy T*S EENTRO = 0.00647773
eigenvalues EBANDS = -2257.10581933
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39371636 eV
energy without entropy = -416.40019409 energy(sigma->0) = -416.39587560
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12447
total energy-change (2. order) :-0.1611171E+00 (-0.2602291E-02)
number of electron 674.0000008 magnetization 2.9013534
augmentation part 200.0039271 magnetization 2.3381897
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.575847 electrons x Angstroem
Tr[quadrupol] -14411.171732
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009701 eV
added-field ion interaction -51.449243 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18688E+00 rms(broyden)= 0.18687E+00
rms(prec ) = 0.20879E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3313
19.6874 2.3571 2.3571 1.9303 1.9303 1.4258 1.4258 1.4213 0.9596 0.9596
0.6690 0.6690 0.6359 0.6359 0.5769 0.5769 0.5753 0.3882 0.3882 0.3700
0.1242 0.3075 0.3075 0.2794 0.2550 0.2438 0.2345 0.1967 0.1867 0.1867
0.1715 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.19326589
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400271.17172951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.64681947
PAW double counting = 61792.37441890 -60170.65873078
entropy T*S EENTRO = 0.00565989
eigenvalues EBANDS = -2259.45892337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55483348 eV
energy without entropy = -416.56049336 energy(sigma->0) = -416.55672011
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11653
total energy-change (2. order) :-0.2305656E+00 (-0.1616890E-02)
number of electron 674.0000008 magnetization 2.2352609
augmentation part 200.0448640 magnetization 1.8601623
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.578458 electrons x Angstroem
Tr[quadrupol] -14411.306335
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009789 eV
added-field ion interaction -49.956628 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16454E+00 rms(broyden)= 0.16454E+00
rms(prec ) = 0.19316E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3526
20.8379 2.5127 2.5127 1.8695 1.8695 1.4776 1.4776 1.5176 0.9680 0.9680
0.6694 0.6694 0.6912 0.6912 0.6024 0.5760 0.5760 0.3883 0.3883 0.3965
0.1242 0.3520 0.3052 0.3052 0.2557 0.2346 0.2463 0.2426 0.1967 0.1868
0.1868 0.1715 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.68579277
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400259.53021288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.28342514
PAW double counting = 61795.40291272 -60173.87877460
entropy T*S EENTRO = 0.00373232
eigenvalues EBANDS = -2272.26666062
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78539911 eV
energy without entropy = -416.78913142 energy(sigma->0) = -416.78664321
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10982
total energy-change (2. order) :-0.1036744E+00 (-0.9442482E-03)
number of electron 674.0000008 magnetization 2.0998040
augmentation part 200.0756890 magnetization 1.8691015
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.553144 electrons x Angstroem
Tr[quadrupol] -14411.063252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008951 eV
added-field ion interaction -46.120081 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15327E+00 rms(broyden)= 0.15327E+00
rms(prec ) = 0.18801E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3409
21.1269 2.5497 2.5497 1.8603 1.8603 1.6160 1.4870 1.4870 0.9743 0.9743
0.6697 0.6697 0.7354 0.7354 0.5923 0.5923 0.5237 0.5237 0.3883 0.3883
0.1242 0.3604 0.3402 0.3053 0.2816 0.2552 0.2444 0.2344 0.2303 0.1967
0.1868 0.1868 0.1715 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.52317732
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400242.40796641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.06994782
PAW double counting = 61792.08593750 -60170.62227480
entropy T*S EENTRO = 0.00334030
eigenvalues EBANDS = -2293.05562125
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88907347 eV
energy without entropy = -416.89241377 energy(sigma->0) = -416.89018690
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10583
total energy-change (2. order) :-0.4525839E-01 (-0.4805534E-03)
number of electron 674.0000008 magnetization 1.9790557
augmentation part 200.0922877 magnetization 1.7708447
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.517176 electrons x Angstroem
Tr[quadrupol] -14410.625333
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007825 eV
added-field ion interaction -41.578033 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14477E+00 rms(broyden)= 0.14477E+00
rms(prec ) = 0.17710E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3351
21.3560 2.6320 2.6320 1.8562 1.8562 1.7618 1.4639 1.4639 1.0067 1.0067
0.8330 0.8330 0.6689 0.6689 0.6182 0.6182 0.5653 0.5653 0.3882 0.3882
0.3828 0.3599 0.1242 0.2992 0.2992 0.2562 0.2345 0.2517 0.2430 0.1967
0.1715 0.1694 0.1868 0.1863 0.1840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.06635190
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400227.12170558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96405935
PAW double counting = 61791.05822749 -60169.59257895
entropy T*S EENTRO = 0.00259522
eigenvalues EBANDS = -2312.82566735
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93433186 eV
energy without entropy = -416.93692709 energy(sigma->0) = -416.93519694
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11667
total energy-change (2. order) :-0.1047931E+00 (-0.9068229E-03)
number of electron 674.0000008 magnetization 1.9150077
augmentation part 200.1164862 magnetization 1.7174447
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.435485 electrons x Angstroem
Tr[quadrupol] -14409.988383
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005548 eV
added-field ion interaction -24.615991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12176E+00 rms(broyden)= 0.12176E+00
rms(prec ) = 0.14791E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3451
21.6716 2.7926 2.7926 2.1120 1.8673 1.8673 1.4364 1.4364 1.1048 1.1048
0.8835 0.8835 0.6686 0.6686 0.6161 0.6161 0.5861 0.5861 0.4714 0.3882
0.3882 0.3680 0.1242 0.3351 0.3042 0.2959 0.2553 0.2448 0.2346 0.2395
0.1967 0.1868 0.1868 0.1715 0.1700 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.03067088
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400197.68407049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75780949
PAW double counting = 61791.94561886 -60170.47494376
entropy T*S EENTRO = 0.00270408
eigenvalues EBANDS = -2359.13130006
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03912495 eV
energy without entropy = -417.04182903 energy(sigma->0) = -417.04002631
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12197
total energy-change (2. order) :-0.1456024E+00 (-0.1241436E-02)
number of electron 674.0000008 magnetization 1.8536166
augmentation part 200.1412854 magnetization 1.6372676
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.317533 electrons x Angstroem
Tr[quadrupol] -14408.344055
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002950 eV
added-field ion interaction -18.896102 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93744E-01 rms(broyden)= 0.93741E-01
rms(prec ) = 0.10991E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3490
21.9981 2.8141 2.8141 2.6132 1.8816 1.8816 1.4498 1.4498 1.1435 1.1435
0.9039 0.9039 0.6688 0.6688 0.6091 0.6091 0.6148 0.6148 0.5352 0.3882
0.3882 0.3923 0.3607 0.1242 0.3058 0.3058 0.2800 0.2554 0.2442 0.2346
0.2387 0.1967 0.1868 0.1868 0.1715 0.1699 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.75315777
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400158.19586994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.48930702
PAW double counting = 61795.03381131 -60173.55297449
entropy T*S EENTRO = 0.00231515
eigenvalues EBANDS = -2404.22886021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18472734 eV
energy without entropy = -417.18704248 energy(sigma->0) = -417.18549905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11983
total energy-change (2. order) :-0.1351382E+00 (-0.9801277E-03)
number of electron 674.0000008 magnetization 1.8605483
augmentation part 200.1649851 magnetization 1.6193093
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.197624 electrons x Angstroem
Tr[quadrupol] -14406.731142
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001143 eV
added-field ion interaction -10.581129 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71206E-01 rms(broyden)= 0.71203E-01
rms(prec ) = 0.78674E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3496
22.0684 2.9072 2.9072 2.9186 1.8861 1.8861 1.4038 1.4038 1.2262 1.2262
0.9118 0.9118 0.6690 0.6690 0.6729 0.6729 0.6271 0.6271 0.5669 0.5669
0.3882 0.3882 0.3753 0.1242 0.3512 0.3024 0.3024 0.2761 0.2552 0.2443
0.2348 0.2361 0.1967 0.1868 0.1868 0.1715 0.1698 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.06993850
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400118.92882016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23778266
PAW double counting = 61800.65932876 -60179.19918369
entropy T*S EENTRO = 0.00218482
eigenvalues EBANDS = -2451.67548251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31986556 eV
energy without entropy = -417.32205038 energy(sigma->0) = -417.32059383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11253
total energy-change (2. order) :-0.7231568E-01 (-0.5386293E-03)
number of electron 674.0000008 magnetization 1.6619943
augmentation part 200.1821564 magnetization 1.3841914
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.111395 electrons x Angstroem
Tr[quadrupol] -14405.393501
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000363 eV
added-field ion interaction -5.631939 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62841E-01 rms(broyden)= 0.62839E-01
rms(prec ) = 0.63814E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3511
22.1277 3.2024 3.2024 2.8114 1.8950 1.8950 1.4620 1.4620 1.2732 1.2732
0.8689 0.8689 0.8253 0.8253 0.6689 0.6689 0.6226 0.6226 0.6027 0.6027
0.3882 0.3882 0.4007 0.1242 0.3471 0.3471 0.3005 0.3005 0.2690 0.2552
0.2444 0.2350 0.2356 0.1967 0.1868 0.1868 0.1715 0.1698 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.01990765
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400089.38373881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08329826
PAW double counting = 61809.29087164 -60187.89295592
entropy T*S EENTRO = 0.00218279
eigenvalues EBANDS = -2486.02613291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39218124 eV
energy without entropy = -417.39436404 energy(sigma->0) = -417.39290884
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11606
total energy-change (2. order) :-0.2148682E-02 (-0.6071716E-03)
number of electron 674.0000008 magnetization 1.1602486
augmentation part 200.2005352 magnetization 0.8756077
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.015566 electrons x Angstroem
Tr[quadrupol] -14403.809197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.508344 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62298E-01 rms(broyden)= 0.62296E-01
rms(prec ) = 0.66750E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3666
22.3407 4.0756 3.2357 1.9035 1.9035 2.1132 1.8257 1.8257 1.3241 1.3241
0.8648 0.8648 0.9092 0.9092 0.6689 0.6689 0.6160 0.6160 0.6357 0.6357
0.5392 0.3882 0.3882 0.1242 0.3654 0.3654 0.3205 0.2989 0.2989 0.2664
0.2553 0.2442 0.2348 0.2355 0.1967 0.1868 0.1868 0.1715 0.1698 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.14385821
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400055.36972783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99624914
PAW double counting = 61821.74449576 -60200.44480287
entropy T*S EENTRO = 0.00181783
eigenvalues EBANDS = -2524.98060622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39432993 eV
energy without entropy = -417.39614776 energy(sigma->0) = -417.39493587
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11066
total energy-change (2. order) :-0.1517513E-01 (-0.3832966E-03)
number of electron 674.0000008 magnetization 0.4911607
augmentation part 200.2087987 magnetization 0.2830310
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.029347 electrons x Angstroem
Tr[quadrupol] -14402.773576
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction 0.870811 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52462E-01 rms(broyden)= 0.52461E-01
rms(prec ) = 0.58874E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4105
22.7184 5.8310 2.9547 2.4270 2.4270 1.9023 1.9023 1.4988 1.4001 1.4001
0.8793 0.8793 0.9238 0.9238 0.6689 0.6689 0.7397 0.6156 0.6156 0.6221
0.6221 0.3882 0.3882 0.3996 0.1242 0.3662 0.3511 0.3032 0.3032 0.2800
0.2551 0.2575 0.2442 0.2350 0.2350 0.1967 0.1868 0.1868 0.1715 0.1698
0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.52299520
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400033.88128170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93275705
PAW double counting = 61830.15927074 -60208.93521552
entropy T*S EENTRO = 0.00150159
eigenvalues EBANDS = -2547.72391845
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.40950505 eV
energy without entropy = -417.41100664 energy(sigma->0) = -417.41000558
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11505
total energy-change (2. order) :-0.1024318E+00 (-0.5082818E-03)
number of electron 674.0000008 magnetization 0.3052775
augmentation part 200.2150536 magnetization 0.2256681
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.064268 electrons x Angstroem
Tr[quadrupol] -14401.939094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000121 eV
added-field ion interaction 4.591545 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31984E-01 rms(broyden)= 0.31982E-01
rms(prec ) = 0.33490E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4177
22.8513 6.5922 2.7354 2.5985 2.5985 1.9032 1.9032 1.4414 1.4414 1.3176
1.0326 1.0326 0.8826 0.8826 0.6689 0.6689 0.8477 0.6139 0.6139 0.6134
0.6134 0.5292 0.3882 0.3882 0.1242 0.3828 0.3641 0.3396 0.3008 0.3008
0.2746 0.2551 0.2504 0.2441 0.2350 0.2350 0.1967 0.1868 0.1868 0.1715
0.1698 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.24363356
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400015.89523811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79525612
PAW double counting = 61837.29318911 -60216.14040827
entropy T*S EENTRO = 0.00113039
eigenvalues EBANDS = -2569.32388566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51193682 eV
energy without entropy = -417.51306720 energy(sigma->0) = -417.51231361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11063
total energy-change (2. order) :-0.7650796E-01 (-0.2765440E-03)
number of electron 674.0000008 magnetization 0.3133415
augmentation part 200.2156774 magnetization 0.2778297
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.076224 electrons x Angstroem
Tr[quadrupol] -14401.617260
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000170 eV
added-field ion interaction 3.853749 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27642E-01 rms(broyden)= 0.27641E-01
rms(prec ) = 0.32103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4218
22.8608 7.2835 2.6461 2.6461 2.5065 1.9052 1.9052 1.5177 1.5177 1.2769
1.2769 1.0206 1.0206 0.8893 0.8893 0.6689 0.6689 0.6157 0.6157 0.6217
0.6217 0.5790 0.3882 0.3882 0.4595 0.1242 0.3720 0.3580 0.3264 0.3013
0.3013 0.2710 0.2553 0.2474 0.2440 0.2349 0.2349 0.1967 0.1868 0.1868
0.1715 0.1698 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.50578852
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400010.13738454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71653378
PAW double counting = 61838.52806197 -60217.38646025
entropy T*S EENTRO = 0.00118241
eigenvalues EBANDS = -2574.33055272
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58844477 eV
energy without entropy = -417.58962718 energy(sigma->0) = -417.58883891
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11484
total energy-change (2. order) :-0.5906880E-01 (-0.3342666E-03)
number of electron 674.0000008 magnetization 0.1108173
augmentation part 200.2141338 magnetization 0.0774555
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.077479 electrons x Angstroem
Tr[quadrupol] -14401.269040
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000176 eV
added-field ion interaction 3.223680 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23056E-01 rms(broyden)= 0.23055E-01
rms(prec ) = 0.24929E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4542
23.1106 8.6108 2.8236 2.8236 1.9037 1.9037 1.9143 1.9143 1.7871 1.3875
1.3875 1.0734 1.0734 0.8809 0.8809 0.6689 0.6689 0.6559 0.6559 0.6148
0.6148 0.5786 0.5786 0.3882 0.3882 0.3818 0.3746 0.1242 0.3476 0.3080
0.3032 0.2961 0.2701 0.2552 0.2458 0.2437 0.2350 0.2350 0.1967 0.1868
0.1868 0.1715 0.1698 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.87571421
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400004.85936385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66328021
PAW double counting = 61839.03133804 -60217.87924421
entropy T*S EENTRO = 0.00100711
eigenvalues EBANDS = -2578.99463115
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.64751357 eV
energy without entropy = -417.64852069 energy(sigma->0) = -417.64784928
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11684
total energy-change (2. order) :-0.5554864E-01 (-0.3227080E-03)
number of electron 674.0000008 magnetization 0.0815288
augmentation part 200.2081328 magnetization 0.0933206
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.064933 electrons x Angstroem
Tr[quadrupol] -14401.121118
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000123 eV
added-field ion interaction 2.507960 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18325E-01 rms(broyden)= 0.18324E-01
rms(prec ) = 0.19631E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4592
23.3602 7.8557 2.7935 1.8934 1.8934 1.9744 1.9744 1.9689 1.1911 1.1911
0.8644 0.8644 0.8590 0.8590 0.6355 0.6355 0.6161 0.6161 0.5169 0.5169
0.4894 0.3894 0.3725 0.1388 0.3495 0.3352 0.3090 0.2992 0.2825 0.1662
0.1691 0.1743 0.2019 0.1898 0.1866 0.2697 0.2493 0.2349 0.2354 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.16004589
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400003.74352384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62781463
PAW double counting = 61836.80094241 -60215.61293551
entropy T*S EENTRO = 0.00099508
eigenvalues EBANDS = -2579.45078693
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70306221 eV
energy without entropy = -417.70405730 energy(sigma->0) = -417.70339391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10979
total energy-change (2. order) :-0.4705201E-02 (-0.1093098E-03)
number of electron 674.0000008 magnetization 0.0925499
augmentation part 200.1968634 magnetization 0.1149656
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.034941 electrons x Angstroem
Tr[quadrupol] -14401.425151
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000036 eV
added-field ion interaction 1.245287 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14000E-01 rms(broyden)= 0.13999E-01
rms(prec ) = 0.14955E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4752
23.2429 8.9606 2.8407 1.9256 1.9256 2.2709 2.2709 1.5530 1.2245 1.2245
1.1772 0.8535 0.8535 0.7606 0.7606 0.6391 0.6391 0.6223 0.5591 0.5591
0.4876 0.4034 0.1321 0.3709 0.3671 0.3297 0.3297 0.1660 0.1693 0.1749
0.2012 0.1895 0.1865 0.2860 0.2982 0.2942 0.2691 0.2495 0.2443 0.2347
0.2355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.89746100
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400012.31326222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65929774
PAW double counting = 61828.62985758 -60207.35398037
entropy T*S EENTRO = 0.00123134
eigenvalues EBANDS = -2569.74275855
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70776742 eV
energy without entropy = -417.70899876 energy(sigma->0) = -417.70817786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11063
total energy-change (2. order) :-0.3762199E-01 (-0.8365417E-04)
number of electron 674.0000008 magnetization 0.0006874
augmentation part 200.1917845 magnetization 0.0107035
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.038360 electrons x Angstroem
Tr[quadrupol] -14401.340741
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000043 eV
added-field ion interaction 2.740551 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11975E-01 rms(broyden)= 0.11975E-01
rms(prec ) = 0.13219E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4887
23.3643 9.7465 2.8687 2.3481 2.3481 1.8697 1.8697 1.4069 1.4069 1.4148
1.4148 0.8508 0.8508 0.7503 0.7503 0.6401 0.6401 0.6404 0.6404 0.6359
0.5329 0.4385 0.4003 0.1316 0.3675 0.3581 0.3300 0.1660 0.1693 0.1749
0.2013 0.1895 0.1865 0.3156 0.2351 0.2351 0.2443 0.2496 0.2985 0.2689
0.2862 0.2862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.39271774
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400011.52647671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62825125
PAW double counting = 61827.90440571 -60206.60650707
entropy T*S EENTRO = 0.00118649
eigenvalues EBANDS = -2572.05335286
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74538940 eV
energy without entropy = -417.74657589 energy(sigma->0) = -417.74578490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11062
total energy-change (2. order) :-0.3647498E-01 (-0.5660620E-04)
number of electron 674.0000008 magnetization -0.0529173
augmentation part 200.1898254 magnetization -0.0370355
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.023102 electrons x Angstroem
Tr[quadrupol] -14401.319877
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction 2.064016 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11440E-01 rms(broyden)= 0.11438E-01
rms(prec ) = 0.15933E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4859
23.3988 10.2516 2.8617 2.3581 2.3581 1.8692 1.8692 1.6121 1.6121 1.3520
1.3520 0.8541 0.8541 0.8082 0.8082 0.7390 0.6348 0.6348 0.6119 0.5582
0.5582 0.4757 0.4257 0.1308 0.3760 0.3696 0.3527 0.1661 0.1692 0.1744
0.2010 0.1892 0.1865 0.3126 0.3126 0.2984 0.2352 0.2352 0.2441 0.2494
0.2858 0.2678 0.2799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.71621021
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400012.14906453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59266671
PAW double counting = 61827.23489804 -60205.94346944
entropy T*S EENTRO = 0.00111242
eigenvalues EBANDS = -2570.74860384
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78186438 eV
energy without entropy = -417.78297680 energy(sigma->0) = -417.78223518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10520
total energy-change (2. order) :-0.3358014E-01 (-0.2904421E-04)
number of electron 674.0000008 magnetization -0.0261173
augmentation part 200.1914226 magnetization -0.0028383
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.010840 electrons x Angstroem
Tr[quadrupol] -14401.306629
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.709774 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14310E-01 rms(broyden)= 0.14310E-01
rms(prec ) = 0.21332E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4829
23.3368 10.6241 2.7891 2.4853 2.4853 1.8767 1.8767 1.6017 1.6017 1.4170
1.4170 1.1100 0.8532 0.8532 0.7334 0.6371 0.6371 0.6593 0.6593 0.5827
0.5827 0.5443 0.4329 0.4329 0.1337 0.3719 0.3719 0.3369 0.1661 0.1692
0.1746 0.2019 0.1895 0.1865 0.3183 0.3043 0.2984 0.2857 0.2352 0.2352
0.2498 0.2440 0.2764 0.2682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.36197994
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400012.55698212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55680624
PAW double counting = 61827.06930313 -60205.79483954
entropy T*S EENTRO = 0.00115722
eigenvalues EBANDS = -2568.96725544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81544452 eV
energy without entropy = -417.81660174 energy(sigma->0) = -417.81583026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10320
total energy-change (2. order) :-0.1986777E-01 (-0.1881733E-04)
number of electron 674.0000008 magnetization 0.0326194
augmentation part 200.1919071 magnetization 0.0511566
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.002390 electrons x Angstroem
Tr[quadrupol] -14401.336157
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.135098 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11855E-01 rms(broyden)= 0.11855E-01
rms(prec ) = 0.17531E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3766
20.6558 6.9848 1.9681 1.9681 2.5474 2.2331 2.2331 1.3444 1.3444 1.2980
1.0090 0.7412 0.7412 0.8047 0.8047 0.5956 0.5956 0.6240 0.6240 0.5905
0.4992 0.1143 0.3879 0.3790 0.3561 0.1660 0.1693 0.1741 0.1873 0.1996
0.2121 0.3283 0.3163 0.3026 0.2954 0.2355 0.2448 0.2513 0.2725 0.2667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.78730780
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400013.43189039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53754258
PAW double counting = 61826.81626066 -60205.54610673
entropy T*S EENTRO = 0.00121087
eigenvalues EBANDS = -2567.51402313
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83531229 eV
energy without entropy = -417.83652316 energy(sigma->0) = -417.83571591
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10901
total energy-change (2. order) : 0.1057211E-01 (-0.1672912E-04)
number of electron 674.0000008 magnetization 0.0302562
augmentation part 200.1926895 magnetization 0.0375487
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.002103 electrons x Angstroem
Tr[quadrupol] -14401.451688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.106319 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76418E-02 rms(broyden)= 0.76405E-02
rms(prec ) = 0.87625E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4113
20.6787 8.9789 1.9557 1.9557 2.5288 2.3671 2.3671 1.5806 1.2793 1.2793
0.9671 0.7291 0.7291 0.8366 0.8366 0.5897 0.5897 0.6375 0.6375 0.5988
0.5439 0.0772 0.4272 0.3848 0.3613 0.3613 0.1660 0.1706 0.1696 0.1868
0.1988 0.2124 0.3156 0.3156 0.2939 0.2870 0.2355 0.2481 0.2442 0.2720
0.2666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.75852870
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400015.59784511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55107524
PAW double counting = 61827.30043655 -60206.03727557
entropy T*S EENTRO = 0.00124688
eigenvalues EBANDS = -2565.31529292
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82474018 eV
energy without entropy = -417.82598706 energy(sigma->0) = -417.82515581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10271
total energy-change (2. order) :-0.2053315E-01 (-0.1589291E-04)
number of electron 674.0000008 magnetization -0.0115993
augmentation part 200.1917243 magnetization -0.0108061
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.005019 electrons x Angstroem
Tr[quadrupol] -14401.454062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.268743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63363E-02 rms(broyden)= 0.63361E-02
rms(prec ) = 0.78141E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4200
20.6759 9.7027 1.9797 1.9797 2.5225 2.5225 2.2949 1.7244 1.2588 1.2588
0.9829 0.9542 0.9542 0.7189 0.7189 0.5789 0.5789 0.6449 0.6449 0.6138
0.6138 0.5967 0.0699 0.3871 0.3756 0.3756 0.3372 0.1660 0.1706 0.1696
0.1868 0.2143 0.1985 0.3217 0.2967 0.3091 0.2355 0.2445 0.2487 0.2781
0.2690 0.2623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.38346605
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400016.26294545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53211626
PAW double counting = 61826.83115554 -60205.56909043
entropy T*S EENTRO = 0.00124788
eigenvalues EBANDS = -2564.27560923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84527333 eV
energy without entropy = -417.84652121 energy(sigma->0) = -417.84568929
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9096
total energy-change (2. order) :-0.4860815E-02 (-0.8141028E-05)
number of electron 674.0000008 magnetization -0.0137489
augmentation part 200.1928529 magnetization -0.0076052
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.011695 electrons x Angstroem
Tr[quadrupol] -14401.496894
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.695975 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51423E-02 rms(broyden)= 0.51421E-02
rms(prec ) = 0.62905E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4231
20.6685 10.1903 2.6313 2.6313 1.9691 1.9691 2.2432 1.9104 1.2954 1.2954
1.0593 1.0316 1.0316 0.7352 0.7352 0.5851 0.5851 0.6737 0.6390 0.6390
0.6337 0.5703 0.0770 0.3915 0.3896 0.3806 0.3512 0.1660 0.1712 0.1696
0.1871 0.1985 0.2127 0.3292 0.3181 0.3060 0.2950 0.2353 0.2765 0.2685
0.2463 0.2437 0.2579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.95623043
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400017.21073006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52639385
PAW double counting = 61826.17068095 -60204.91351411
entropy T*S EENTRO = 0.00125055
eigenvalues EBANDS = -2562.89483182
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85013415 eV
energy without entropy = -417.85138470 energy(sigma->0) = -417.85055100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8484
total energy-change (2. order) :-0.2531079E-02 (-0.6336354E-05)
number of electron 674.0000008 magnetization 0.0032708
augmentation part 200.1931728 magnetization 0.0084541
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.016705 electrons x Angstroem
Tr[quadrupol] -14401.526895
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -1.243304 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32098E-02 rms(broyden)= 0.32094E-02
rms(prec ) = 0.41341E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4199
20.5563 10.5130 2.7687 2.7687 1.9567 1.9567 2.1920 1.7425 1.7425 1.2546
1.2546 0.9538 0.9538 0.7382 0.7382 0.5792 0.5792 0.6923 0.6478 0.6478
0.6292 0.5828 0.5828 0.0905 0.3880 0.3880 0.3665 0.3513 0.1659 0.1723
0.1695 0.1872 0.1988 0.2127 0.3184 0.3184 0.2995 0.2945 0.2353 0.2737
0.2674 0.2566 0.2456 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.40889802
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400018.20582645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52414053
PAW double counting = 61825.71743797 -60204.46123894
entropy T*S EENTRO = 0.00128528
eigenvalues EBANDS = -2561.35174769
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85266522 eV
energy without entropy = -417.85395050 energy(sigma->0) = -417.85309365
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7569
total energy-change (2. order) :-0.7785455E-03 (-0.2496336E-05)
number of electron 674.0000008 magnetization 0.0037889
augmentation part 200.1923717 magnetization 0.0050430
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.019358 electrons x Angstroem
Tr[quadrupol] -14401.542105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -1.556250 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15124E-02 rms(broyden)= 0.15120E-02
rms(prec ) = 0.17080E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2556
13.0399 9.9842 2.7021 2.7021 1.6666 1.6666 1.9034 1.9034 1.1998 1.1998
1.0395 0.7174 0.7174 0.7576 0.7576 0.6286 0.6286 0.6286 0.5606 0.5180
0.0684 0.4380 0.3888 0.3744 0.3483 0.3483 0.1658 0.1715 0.1694 0.1871
0.2057 0.3138 0.3094 0.2944 0.2738 0.2681 0.2560 0.2351 0.2444 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.09594914
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400018.90381610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52540088
PAW double counting = 61825.88831017 -60204.63000320
entropy T*S EENTRO = 0.00124389
eigenvalues EBANDS = -2560.34491460
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85344377 eV
energy without entropy = -417.85468766 energy(sigma->0) = -417.85385840
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7181
total energy-change (2. order) :-0.6007330E-03 (-0.1947592E-05)
number of electron 674.0000008 magnetization -0.0003893
augmentation part 200.1915467 magnetization -0.0002070
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.023013 electrons x Angstroem
Tr[quadrupol] -14401.591547
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction -1.232140 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20788E-02 rms(broyden)= 0.20782E-02
rms(prec ) = 0.29517E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2693
13.4895 10.0107 3.2184 2.5511 1.6694 1.6694 1.9630 1.9630 1.5311 1.0635
1.0635 0.8186 0.8186 0.7511 0.7511 0.6119 0.6119 0.6479 0.5692 0.5692
0.5297 0.0693 0.3983 0.3827 0.3515 0.3515 0.1658 0.1716 0.1694 0.1872
0.2056 0.3235 0.3100 0.3035 0.2351 0.2777 0.2434 0.2434 0.2556 0.2573
0.2683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.42005393
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400019.55649531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52650486
PAW double counting = 61825.94144655 -60204.68115742
entropy T*S EENTRO = 0.00124758
eigenvalues EBANDS = -2560.02003074
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85404450 eV
energy without entropy = -417.85529208 energy(sigma->0) = -417.85446036
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6987
total energy-change (2. order) :-0.6185929E-03 (-0.1596043E-05)
number of electron 674.0000008 magnetization 0.0002361
augmentation part 200.1916169 magnetization 0.0009595
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.025043 electrons x Angstroem
Tr[quadrupol] -14401.640655
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000018 eV
added-field ion interaction -1.041992 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81532E-03 rms(broyden)= 0.81465E-03
rms(prec ) = 0.92598E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2726
13.5278 10.2590 3.5018 2.3833 1.6695 1.6695 2.0888 1.9114 1.9114 1.1052
1.1052 0.7491 0.7491 0.8134 0.7584 0.7584 0.6242 0.6242 0.5889 0.5889
0.5188 0.0676 0.4323 0.3866 0.3700 0.3482 0.3482 0.1657 0.1719 0.1693
0.1872 0.2030 0.3181 0.3097 0.3008 0.2754 0.2680 0.2337 0.2563 0.2495
0.2389 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.61019944
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400020.28196365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52709398
PAW double counting = 61825.87727133 -60204.61645376
entropy T*S EENTRO = 0.00124572
eigenvalues EBANDS = -2559.48644220
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85466310 eV
energy without entropy = -417.85590881 energy(sigma->0) = -417.85507834
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5738
total energy-change (2. order) :-0.3107789E-03 (-0.6914471E-06)
number of electron 674.0000008 magnetization -0.0064181
augmentation part 200.1916074 magnetization -0.0060958
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.025589 electrons x Angstroem
Tr[quadrupol] -14401.658340
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction -0.988351 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67623E-03 rms(broyden)= 0.67558E-03
rms(prec ) = 0.90595E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2646
13.5745 10.2736 3.5246 2.3418 2.3418 1.6870 1.6870 1.9034 1.9034 1.1289
1.1289 0.8710 0.7690 0.7690 0.7601 0.7601 0.6488 0.6488 0.6059 0.6059
0.5059 0.5059 0.0644 0.3977 0.3857 0.3531 0.3531 0.1657 0.1720 0.1693
0.1865 0.2014 0.3221 0.3090 0.2928 0.3000 0.2754 0.2680 0.2562 0.2333
0.2479 0.2380 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.66383912
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400020.57320730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52732979
PAW double counting = 61825.81347244 -60204.55176467
entropy T*S EENTRO = 0.00126147
eigenvalues EBANDS = -2559.25029079
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85497387 eV
energy without entropy = -417.85623534 energy(sigma->0) = -417.85539436
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4348
total energy-change (2. order) :-0.1133321E-03 (-0.2293919E-06)
number of electron 674.0000008 magnetization -0.0012929
augmentation part 200.1917258 magnetization 0.0002706
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.025925 electrons x Angstroem
Tr[quadrupol] -14401.663916
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction -1.001327 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42847E-03 rms(broyden)= 0.42753E-03
rms(prec ) = 0.49421E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2673
13.5105 10.3303 3.8567 2.4214 2.4214 1.7009 1.7009 1.9932 1.9932 1.1546
1.1546 0.8870 0.8870 0.8672 0.7361 0.7361 0.6406 0.6406 0.6347 0.6347
0.5784 0.0647 0.4494 0.4494 0.3843 0.1657 0.1720 0.1693 0.1869 0.2018
0.3567 0.3567 0.3492 0.3200 0.3097 0.2998 0.2845 0.2762 0.2681 0.2333
0.2562 0.2477 0.2399 0.2399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.65086289
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400020.66944338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52708622
PAW double counting = 61825.78621923 -60204.52483621
entropy T*S EENTRO = 0.00125513
eigenvalues EBANDS = -2559.14061714
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85508721 eV
energy without entropy = -417.85634234 energy(sigma->0) = -417.85550558
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4529
total energy-change (2. order) :-0.1088339E-03 (-0.2136321E-06)
number of electron 674.0000008 magnetization -0.0039053
augmentation part 200.1917518 magnetization -0.0035184
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.026486 electrons x Angstroem
Tr[quadrupol] -14401.668805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction -1.102007 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61702E-03 rms(broyden)= 0.61635E-03
rms(prec ) = 0.84916E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2944
12.1404 10.7895 4.1378 2.3541 2.3541 2.1260 1.7587 1.3097 0.9511 0.9511
1.0300 1.0300 0.9164 0.6504 0.6504 0.7521 0.6630 0.6630 0.6126 0.0478
0.5430 0.4709 0.4068 0.3815 0.3685 0.1656 0.1694 0.1855 0.1984 0.3352
0.2205 0.3125 0.3055 0.2981 0.2359 0.2388 0.2506 0.2543 0.2687 0.2780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.55018219
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400020.85751344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52728840
PAW double counting = 61825.81194431 -60204.55035017
entropy T*S EENTRO = 0.00125334
eigenvalues EBANDS = -2558.85238672
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85519604 eV
energy without entropy = -417.85644938 energy(sigma->0) = -417.85561382
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4076
total energy-change (2. order) :-0.8054854E-04 (-0.1384571E-06)
number of electron 674.0000008 magnetization 0.0005204
augmentation part 200.1918314 magnetization 0.0015154
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.027245 electrons x Angstroem
Tr[quadrupol] -14401.679262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction -1.214874 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40465E-03 rms(broyden)= 0.40366E-03
rms(prec ) = 0.55719E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2833
11.9224 10.8913 4.3585 2.3600 2.3600 2.1226 1.7084 1.5173 0.9682 0.9682
1.0219 1.0219 0.9502 0.6697 0.6697 0.7463 0.6586 0.6586 0.6137 0.0516
0.5426 0.4760 0.4760 0.4293 0.3823 0.3662 0.1656 0.1694 0.1849 0.1920
0.3324 0.2191 0.3126 0.3043 0.2973 0.2349 0.2385 0.2500 0.2542 0.2688
0.2775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.43731401
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400021.12353554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52742221
PAW double counting = 61825.83141310 -60204.57043483
entropy T*S EENTRO = 0.00125250
eigenvalues EBANDS = -2558.47309408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85527659 eV
energy without entropy = -417.85652909 energy(sigma->0) = -417.85569409
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3295
total energy-change (2. order) :-0.2186045E-04 (-0.6188384E-07)
number of electron 674.0000008 magnetization 0.0016219
augmentation part 200.1917728 magnetization 0.0015874
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.027551 electrons x Angstroem
Tr[quadrupol] -14401.680840
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction -1.310727 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34435E-03 rms(broyden)= 0.34319E-03
rms(prec ) = 0.47018E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2787
11.9077 11.1163 4.4847 2.3806 2.3806 2.1274 1.6774 1.6774 0.9623 0.9623
1.1523 0.9259 0.9259 0.6766 0.6766 0.7687 0.7687 0.6535 0.6535 0.6145
0.0534 0.5381 0.4831 0.4231 0.3822 0.3663 0.1656 0.1694 0.1837 0.1899
0.3324 0.2192 0.3156 0.3039 0.2982 0.2803 0.2351 0.2382 0.2690 0.2617
0.2550 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.34146017
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400021.25279231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52774161
PAW double counting = 61825.85682419 -60204.59567683
entropy T*S EENTRO = 0.00125429
eigenvalues EBANDS = -2558.24849563
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85529845 eV
energy without entropy = -417.85655274 energy(sigma->0) = -417.85571655
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3304
total energy-change (2. order) :-0.2466237E-04 (-0.5741738E-07)
number of electron 674.0000008 magnetization 0.0010348
augmentation part 200.1917411 magnetization 0.0007205
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.027849 electrons x Angstroem
Tr[quadrupol] -14401.682967
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction -1.407995 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25248E-03 rms(broyden)= 0.25090E-03
rms(prec ) = 0.32223E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2841
11.8996 11.1705 4.7099 2.4410 2.4410 2.1129 1.8486 1.8486 0.9761 0.9761
1.2597 0.9625 0.9080 0.9080 0.6822 0.6822 0.7653 0.6540 0.6540 0.6105
0.6105 0.0553 0.4940 0.4940 0.4035 0.3786 0.3636 0.1656 0.1693 0.1833
0.1893 0.3313 0.2039 0.2191 0.3161 0.3027 0.2962 0.2366 0.2409 0.2498
0.2564 0.2685 0.2780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.24419218
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400021.38622917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52800649
PAW double counting = 61825.84308467 -60204.58172554
entropy T*S EENTRO = 0.00125281
eigenvalues EBANDS = -2558.01829062
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85532311 eV
energy without entropy = -417.85657592 energy(sigma->0) = -417.85574072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3253
total energy-change (2. order) :-0.1946883E-04 (-0.5144707E-07)
number of electron 674.0000008 magnetization 0.0009175
augmentation part 200.1917184 magnetization 0.0006642
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.028276 electrons x Angstroem
Tr[quadrupol] -14401.680706
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction -1.598300 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25902E-03 rms(broyden)= 0.25748E-03
rms(prec ) = 0.36677E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2981
11.8361 11.8361 4.8029 2.5655 2.5655 2.1292 2.1292 1.6707 1.4811 0.9784
0.9784 1.0821 0.9021 0.9021 0.6851 0.6851 0.7716 0.6651 0.6651 0.6615
0.6317 0.0559 0.5293 0.4832 0.4178 0.3820 0.3820 0.3594 0.1657 0.1693
0.1844 0.1844 0.1870 0.2191 0.3299 0.3161 0.3031 0.2370 0.2406 0.2494
0.2540 0.2939 0.2684 0.2781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.05388642
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400021.51764743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52818936
PAW double counting = 61825.81923340 -60204.55787748
entropy T*S EENTRO = 0.00125417
eigenvalues EBANDS = -2557.69676707
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85534258 eV
energy without entropy = -417.85659675 energy(sigma->0) = -417.85576064
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2964
total energy-change (2. order) :-0.9888616E-05 (-0.3399134E-07)
number of electron 674.0000008 magnetization 0.0009175
augmentation part 200.1917184 magnetization 0.0006642
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.028404 electrons x Angstroem
Tr[quadrupol] -14401.679318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction -1.690280 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.96190640
Ewald energy TEWEN = 350131.56375274
-Hartree energ DENC = -400021.57702380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52825864
PAW double counting = 61825.80873628 -60204.54739368
entropy T*S EENTRO = 0.00125345
eigenvalues EBANDS = -2557.54547580
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85535247 eV
energy without entropy = -417.85660592 energy(sigma->0) = -417.85577029
--------------------------------------------------------------------------------------------------------
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 -73.8904 2 -73.8858 3 -73.8935 4 -73.8799 5 -73.8946
6 -73.8685 7 -73.8870 8 -73.8937 9 -73.8660 10 -73.8840
11 -73.8815 12 -73.8827 13 -73.8700 14 -73.8761 15 -73.8867
16 -73.8771 17 -74.3980 18 -74.3964 19 -74.4044 20 -74.3905
21 -74.3933 22 -74.3944 23 -74.3954 24 -74.3758 25 -74.4025
26 -74.4079 27 -74.3892 28 -74.3756 29 -74.4125 30 -74.4005
31 -74.3702 32 -74.4071 33 -74.3937 34 -74.3693 35 -74.4106
36 -74.3862 37 -74.3755 38 -74.3857 39 -74.3857 40 -74.3795
41 -74.3914 42 -74.4012 43 -74.4020 44 -74.3869 45 -74.3873
46 -74.3916 47 -74.3903 48 -74.3775 49 -73.9823 50 -73.8466
51 -74.1002 52 -73.8588 53 -73.8766 54 -73.8907 55 -73.8725
56 -73.8989 57 -73.8526 58 -73.8669 59 -73.8829 60 -73.8919
61 -73.9013 62 -73.8798 63 -73.9085 64 -73.8965 65 -40.9563
66 -40.8061 67 -40.0090 68 -40.4989 69 -77.5122 70 -77.0102
71 -76.3939 72 -76.3623 73 -94.6308
E-fermi : -0.2255 XC(G=0): -5.1730 alpha+bet : -5.3863
Fermi energy: -0.2255339668
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2432 1.00000
2 -22.0655 1.00000
3 -21.4149 1.00000
4 -20.8132 1.00000
5 -10.3127 1.00000
6 -9.8246 1.00000
7 -9.6856 1.00000
8 -9.3236 1.00000
9 -8.4729 1.00000
10 -7.9930 1.00000
11 -7.9888 1.00000
12 -7.9845 1.00000
13 -7.9828 1.00000
14 -7.9782 1.00000
15 -7.9759 1.00000
16 -7.3749 1.00000
17 -7.3080 1.00000
18 -7.2367 1.00000
19 -7.0572 1.00000
20 -7.0530 1.00000
21 -7.0512 1.00000
22 -6.9253 1.00000
23 -6.9122 1.00000
24 -6.9100 1.00000
25 -6.9087 1.00000
26 -6.9025 1.00000
27 -6.8993 1.00000
28 -6.8967 1.00000
29 -6.8945 1.00000
30 -6.8937 1.00000
31 -6.5664 1.00000
32 -6.4526 1.00000
33 -6.4475 1.00000
34 -6.4462 1.00000
35 -6.4417 1.00000
36 -6.3900 1.00000
37 -6.1658 1.00000
38 -6.1556 1.00000
39 -6.1521 1.00000
40 -6.1498 1.00000
41 -6.1476 1.00000
42 -6.1439 1.00000
43 -6.1414 1.00000
44 -6.1403 1.00000
45 -6.1393 1.00000
46 -6.1352 1.00000
47 -6.1342 1.00000
48 -6.1326 1.00000
49 -6.1301 1.00000
50 -6.1288 1.00000
51 -6.1276 1.00000
52 -6.0568 1.00000
53 -6.0512 1.00000
54 -6.0507 1.00000
55 -5.9934 1.00000
56 -5.9912 1.00000
57 -5.9813 1.00000
58 -5.9769 1.00000
59 -5.9755 1.00000
60 -5.9712 1.00000
61 -5.8383 1.00000
62 -5.7997 1.00000
63 -5.7929 1.00000
64 -5.7907 1.00000
65 -5.7848 1.00000
66 -5.7828 1.00000
67 -5.6860 1.00000
68 -5.6643 1.00000
69 -5.6601 1.00000
70 -5.6581 1.00000
71 -5.6552 1.00000
72 -5.6542 1.00000
73 -5.5873 1.00000
74 -5.3185 1.00000
75 -5.3127 1.00000
76 -5.3117 1.00000
77 -5.3093 1.00000
78 -5.3078 1.00000
79 -5.3050 1.00000
80 -5.2369 1.00000
81 -5.2243 1.00000
82 -5.2209 1.00000
83 -5.1756 1.00000
84 -5.1533 1.00000
85 -5.1515 1.00000
86 -5.1499 1.00000
87 -5.1457 1.00000
88 -5.1214 1.00000
89 -5.1163 1.00000
90 -5.1158 1.00000
91 -5.1118 1.00000
92 -5.1101 1.00000
93 -5.1036 1.00000
94 -5.0995 1.00000
95 -4.8288 1.00000
96 -4.7301 1.00000
97 -4.7089 1.00000
98 -4.7062 1.00000
99 -4.7001 1.00000
100 -4.6953 1.00000
101 -4.6761 1.00000
102 -4.6533 1.00000
103 -4.6518 1.00000
104 -4.6496 1.00000
105 -4.6474 1.00000
106 -4.6441 1.00000
107 -4.6390 1.00000
108 -4.6364 1.00000
109 -4.6354 1.00000
110 -4.6330 1.00000
111 -4.6275 1.00000
112 -4.6202 1.00000
113 -4.5732 1.00000
114 -4.5156 1.00000
115 -4.5066 1.00000
116 -4.5053 1.00000
117 -4.5000 1.00000
118 -4.4982 1.00000
119 -4.4283 1.00000
120 -4.2878 1.00000
121 -4.2294 1.00000
122 -4.2252 1.00000
123 -4.2206 1.00000
124 -4.2158 1.00000
125 -4.2083 1.00000
126 -4.2064 1.00000
127 -4.2022 1.00000
128 -4.1988 1.00000
129 -4.1490 1.00000
130 -4.1301 1.00000
131 -4.1264 1.00000
132 -4.1154 1.00000
133 -4.0839 1.00000
134 -4.0651 1.00000
135 -4.0578 1.00000
136 -4.0520 1.00000
137 -4.0472 1.00000
138 -4.0443 1.00000
139 -4.0021 1.00000
140 -3.9250 1.00000
141 -3.9160 1.00000
142 -3.9097 1.00000
143 -3.9088 1.00000
144 -3.9049 1.00000
145 -3.8909 1.00000
146 -3.8875 1.00000
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148 -3.8766 1.00000
149 -3.7769 1.00000
150 -3.7756 1.00000
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159 -3.5775 1.00000
160 -3.5743 1.00000
161 -3.4433 1.00000
162 -3.4308 1.00000
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166 -3.4135 1.00000
167 -3.3544 1.00000
168 -3.3440 1.00000
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170 -3.3273 1.00000
171 -3.3183 1.00000
172 -3.3127 1.00000
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175 -3.2690 1.00000
176 -3.2565 1.00000
177 -3.2504 1.00000
178 -3.2407 1.00000
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180 -3.2337 1.00000
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182 -3.2287 1.00000
183 -3.2281 1.00000
184 -3.2248 1.00000
185 -3.2223 1.00000
186 -3.2205 1.00000
187 -3.2171 1.00000
188 -3.2105 1.00000
189 -3.2075 1.00000
190 -3.2049 1.00000
191 -3.2018 1.00000
192 -3.1947 1.00000
193 -3.1916 1.00000
194 -3.1840 1.00000
195 -3.1156 1.00000
196 -3.0977 1.00000
197 -3.0944 1.00000
198 -3.0907 1.00000
199 -3.0862 1.00000
200 -3.0838 1.00000
201 -3.0783 1.00000
202 -3.0466 1.00000
203 -3.0356 1.00000
204 -3.0305 1.00000
205 -3.0152 1.00000
206 -3.0077 1.00000
207 -2.9945 1.00000
208 -2.9685 1.00000
209 -2.9329 1.00000
210 -2.9312 1.00000
211 -2.9197 1.00000
212 -2.9104 1.00000
213 -2.9048 1.00000
214 -2.8946 1.00000
215 -2.8923 1.00000
216 -2.8831 1.00000
217 -2.7927 1.00000
218 -2.5236 1.00000
219 -2.5197 1.00000
220 -2.5184 1.00000
221 -2.5146 1.00000
222 -2.5090 1.00000
223 -2.5065 1.00000
224 -2.4595 1.00000
225 -2.4571 1.00000
226 -2.4559 1.00000
227 -2.4515 1.00000
228 -2.4495 1.00000
229 -2.4479 1.00000
230 -2.4055 1.00000
231 -2.4028 1.00000
232 -2.3980 1.00000
233 -2.3617 1.00000
234 -2.3357 1.00000
235 -2.3137 1.00000
236 -2.3049 1.00000
237 -2.2563 1.00000
238 -2.2542 1.00000
239 -2.2511 1.00000
240 -2.2448 1.00000
241 -2.2428 1.00000
242 -2.2315 1.00000
243 -2.1665 1.00000
244 -2.1638 1.00000
245 -2.1605 1.00000
246 -2.1567 1.00000
247 -2.1217 1.00000
248 -2.0564 1.00000
249 -1.8862 1.00000
250 -1.8769 1.00000
251 -1.8752 1.00000
252 -1.8562 1.00000
253 -1.8544 1.00000
254 -1.8517 1.00000
255 -1.8066 1.00000
256 -1.8003 1.00000
257 -1.7994 1.00000
258 -1.7835 1.00000
259 -1.7785 1.00000
260 -1.7754 1.00000
261 -1.7720 1.00000
262 -1.7669 1.00000
263 -1.7416 1.00000
264 -1.7409 1.00000
265 -1.7375 1.00000
266 -1.7360 1.00000
267 -1.7323 1.00000
268 -1.7243 1.00000
269 -1.5835 1.00000
270 -1.5766 1.00000
271 -1.5744 1.00000
272 -1.5588 1.00000
273 -1.5513 1.00000
274 -1.5471 1.00000
275 -1.5159 1.00000
276 -1.5111 1.00000
277 -1.4970 1.00000
278 -1.4912 1.00000
279 -1.4812 1.00000
280 -1.4631 1.00000
281 -1.4482 1.00000
282 -1.4405 1.00000
283 -1.4378 1.00000
284 -1.4338 1.00000
285 -1.4202 1.00000
286 -1.4140 1.00000
287 -1.4022 1.00000
288 -1.3023 1.00000
289 -1.2958 1.00000
290 -1.2873 1.00000
291 -1.2810 1.00000
292 -1.2788 1.00000
293 -1.2751 1.00000
294 -1.2631 1.00000
295 -1.1800 1.00000
296 -1.1745 1.00000
297 -1.1669 1.00000
298 -0.9950 1.00000
299 -0.9911 1.00000
300 -0.9561 1.00000
301 -0.7868 1.00000
302 -0.7779 1.00000
303 -0.7646 1.00000
304 -0.7580 1.00000
305 -0.7539 1.00000
306 -0.7511 1.00000
307 -0.7024 1.00000
308 -0.7001 1.00000
309 -0.6644 1.00000
310 -0.5712 1.00000
311 -0.5640 1.00000
312 -0.5619 1.00000
313 -0.5533 1.00000
314 -0.5398 1.00000
315 -0.4954 1.00000
316 -0.4516 1.00000
317 -0.4404 1.00000
318 -0.3937 1.00001
319 -0.3626 1.00037
320 -0.3604 1.00046
321 -0.3547 1.00079
322 -0.2526 0.89190
323 -0.2506 0.87039
324 -0.2056 0.19013
325 -0.1997 0.12061
326 -0.1923 0.05308
327 -0.1872 0.01896
328 -0.1837 0.00137
329 -0.1800 -0.01307
330 -0.1793 -0.01552
331 -0.1763 -0.02337
332 -0.1742 -0.02760
333 -0.1733 -0.02911
334 -0.1672 -0.03490
335 -0.1533 -0.03006
336 -0.1231 -0.00679
337 -0.1215 -0.00612
338 -0.1203 -0.00562
339 0.0143 -0.00000
340 0.0288 -0.00000
341 0.0320 -0.00000
342 0.0380 -0.00000
343 0.0524 -0.00000
344 0.0551 -0.00000
345 0.0561 -0.00000
346 0.0642 -0.00000
347 0.0738 -0.00000
348 0.0743 -0.00000
349 0.0754 -0.00000
350 0.0802 -0.00000
351 0.0833 -0.00000
352 0.0959 -0.00000
353 0.1926 -0.00000
354 0.3460 -0.00000
355 0.3520 -0.00000
356 0.3583 -0.00000
357 0.3803 -0.00000
358 0.3812 -0.00000
359 0.3839 -0.00000
360 0.4670 -0.00000
361 0.7175 -0.00000
362 0.7250 -0.00000
363 0.7603 -0.00000
364 1.3454 0.00000
365 1.8375 0.00000
366 1.8392 0.00000
367 1.8419 0.00000
368 1.8438 0.00000
369 1.8443 0.00000
370 1.8454 0.00000
371 2.1012 0.00000
372 2.1148 0.00000
373 2.1379 0.00000
374 2.1468 0.00000
375 2.1584 0.00000
376 2.1695 0.00000
377 2.1733 0.00000
378 2.1805 0.00000
379 2.3140 0.00000
380 2.3597 0.00000
381 2.3638 0.00000
382 2.3729 0.00000
383 2.3761 0.00000
384 2.3887 0.00000
385 2.4135 0.00000
386 2.5073 0.00000
387 2.5124 0.00000
388 2.5341 0.00000
389 2.8492 0.00000
390 2.8540 0.00000
391 2.8611 0.00000
392 3.4466 0.00000
393 3.4721 0.00000
394 3.4822 0.00000
395 3.4884 0.00000
396 3.5202 0.00000
397 3.5735 0.00000
398 4.2291 0.00000
399 4.3079 0.00000
400 4.3601 0.00000
401 4.4541 0.00000
402 4.4673 0.00000
403 4.5642 0.00000
404 4.7659 0.00000
405 5.1197 0.00000
406 5.2416 0.00000
407 5.2659 0.00000
408 5.3043 0.00000
409 5.3248 0.00000
410 5.3533 0.00000
411 5.4067 0.00000
412 5.4340 0.00000
413 5.4954 0.00000
414 5.5543 0.00000
415 5.6780 0.00000
416 5.7893 0.00000
417 5.8341 0.00000
418 5.8668 0.00000
419 5.8847 0.00000
420 5.9705 0.00000
421 5.9893 0.00000
422 6.0118 0.00000
423 6.1366 0.00000
424 6.2634 0.00000
425 6.3236 0.00000
426 6.3644 0.00000
427 6.3998 0.00000
428 6.4132 0.00000
429 6.4595 0.00000
430 6.5558 0.00000
431 6.6779 0.00000
432 6.7948 0.00000
433 6.8186 0.00000
434 6.8638 0.00000
435 6.8957 0.00000
436 7.0103 0.00000
437 7.0526 0.00000
438 7.0820 0.00000
439 7.1239 0.00000
440 7.1478 0.00000
441 7.1586 0.00000
442 7.1932 0.00000
443 7.2298 0.00000
444 7.2923 0.00000
445 7.3155 0.00000
446 7.3808 0.00000
447 7.4146 0.00000
448 7.4556 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.2431 1.00000
2 -22.0653 1.00000
3 -21.4147 1.00000
4 -20.8131 1.00000
5 -10.3126 1.00000
6 -9.6860 1.00000
7 -9.5806 1.00000
8 -9.3234 1.00000
9 -8.9007 1.00000
10 -8.2914 1.00000
11 -8.2889 1.00000
12 -8.2329 1.00000
13 -7.5989 1.00000
14 -7.4023 1.00000
15 -7.3991 1.00000
16 -7.2788 1.00000
17 -7.2537 1.00000
18 -7.1027 1.00000
19 -7.0758 1.00000
20 -7.0674 1.00000
21 -7.0616 1.00000
22 -7.0515 1.00000
23 -6.8859 1.00000
24 -6.8824 1.00000
25 -6.8275 1.00000
26 -6.7265 1.00000
27 -6.7238 1.00000
28 -6.6948 1.00000
29 -6.6607 1.00000
30 -6.6577 1.00000
31 -6.5980 1.00000
32 -6.5611 1.00000
33 -6.5386 1.00000
34 -6.5180 1.00000
35 -6.4468 1.00000
36 -6.4429 1.00000
37 -6.4399 1.00000
38 -6.4368 1.00000
39 -6.3909 1.00000
40 -6.3333 1.00000
41 -6.3243 1.00000
42 -6.3194 1.00000
43 -6.2970 1.00000
44 -6.2934 1.00000
45 -6.1931 1.00000
46 -6.1875 1.00000
47 -6.1752 1.00000
48 -6.1427 1.00000
49 -6.0876 1.00000
50 -6.0829 1.00000
51 -6.0129 1.00000
52 -6.0109 1.00000
53 -5.9956 1.00000
54 -5.9857 1.00000
55 -5.9723 1.00000
56 -5.9699 1.00000
57 -5.9548 1.00000
58 -5.9440 1.00000
59 -5.9281 1.00000
60 -5.9260 1.00000
61 -5.9205 1.00000
62 -5.9121 1.00000
63 -5.9056 1.00000
64 -5.9026 1.00000
65 -5.8393 1.00000
66 -5.8353 1.00000
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72 -5.6229 1.00000
73 -5.5825 1.00000
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76 -5.5090 1.00000
77 -5.4951 1.00000
78 -5.4883 1.00000
79 -5.3806 1.00000
80 -5.3768 1.00000
81 -5.2711 1.00000
82 -5.2629 1.00000
83 -5.2018 1.00000
84 -5.1972 1.00000
85 -5.1677 1.00000
86 -5.1517 1.00000
87 -5.1403 1.00000
88 -5.0531 1.00000
89 -5.0494 1.00000
90 -5.0313 1.00000
91 -5.0261 1.00000
92 -4.9956 1.00000
93 -4.9766 1.00000
94 -4.9677 1.00000
95 -4.9576 1.00000
96 -4.9215 1.00000
97 -4.8675 1.00000
98 -4.8585 1.00000
99 -4.8268 1.00000
100 -4.7990 1.00000
101 -4.7723 1.00000
102 -4.7543 1.00000
103 -4.7481 1.00000
104 -4.7185 1.00000
105 -4.7114 1.00000
106 -4.6871 1.00000
107 -4.6777 1.00000
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spin component 2
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.64066
E6 (eV) : -19.8936
E8 (eV) : -17.7470
% 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 385821.34546385045.09226************ -272.73696 186.16091 155.56232
Hartree395995.77421395374.97638************ -135.06734 140.68648 174.17438
E(xc) -2990.51160 -2991.06142 -3010.37121 -0.54349 0.16358 -0.17673
Local ************************799893.26415 382.36132 -322.20675 -334.90362
n-local 307.58092 307.48610 242.42466 -0.49471 -0.29650 -0.47822
augment 3336.18314 3336.30543 3451.57750 1.03469 -0.52502 0.13558
Kinetic 9848.97602 9853.97358 10180.26169 25.53249 -4.53619 5.96552
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.61692 -39.55189 -26.57537 0.00602 -0.01490 -0.03607
-------------------------------------------------------------------------------------
Total -66.07672 -66.45419 0.02318 0.09202 -0.56840 0.24315
in kB -34.23151 -34.42706 0.01201 0.04767 -0.29446 0.12597
external pressure = -22.88 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449800 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
-----------------------------------------------------------------------------------------------
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0.200E+01 -.578E+00 0.106E+04 -.203E+01 0.561E+00 -.106E+04 0.235E-02 0.103E-01 -.243E+00 -.125E-03 -.295E-03 -.651E-02
0.228E+01 -.249E+01 0.106E+04 -.230E+01 0.244E+01 -.106E+04 0.246E-01 0.301E-01 -.301E+00 0.926E-03 -.146E-03 -.717E-02
-.331E+01 0.251E+01 0.106E+04 0.328E+01 -.249E+01 -.106E+04 0.322E-01 -.214E-01 -.389E+00 -.497E-03 -.858E-03 -.718E-02
-.189E+00 0.120E+01 0.106E+04 0.171E+00 -.118E+01 -.106E+04 0.266E-01 -.589E-02 -.335E+00 0.533E-03 0.701E-03 -.730E-02
-.309E+00 0.422E+01 0.106E+04 0.239E+00 -.422E+01 -.106E+04 0.521E-01 0.202E-02 -.308E+00 -.479E-03 0.233E-03 -.678E-02
-.256E+00 -.184E+01 0.106E+04 0.267E+00 0.186E+01 -.106E+04 -.105E-01 -.155E-01 -.306E+00 -.221E-03 -.206E-03 -.705E-02
0.548E+01 0.145E+02 -.758E+03 -.564E+01 -.144E+02 0.758E+03 0.142E+00 -.832E-01 0.841E-01 -.447E-03 0.983E-04 -.791E-02
0.121E+02 -.104E+02 -.763E+03 -.121E+02 0.103E+02 0.763E+03 0.925E-02 0.924E-01 0.225E+00 0.923E-03 -.102E-02 -.804E-02
0.152E+02 0.946E+01 -.799E+03 -.150E+02 -.929E+01 0.799E+03 -.288E+00 -.155E+00 -.502E-01 0.116E-02 -.435E-03 -.759E-02
0.547E+01 -.513E+01 -.778E+03 -.547E+01 0.512E+01 0.778E+03 -.391E-02 0.121E-01 0.394E+00 0.883E-03 -.729E-03 -.765E-02
-.130E+01 0.146E+02 -.774E+03 0.133E+01 -.146E+02 0.774E+03 -.335E-01 -.122E-01 0.436E+00 -.750E-03 0.115E-02 -.833E-02
-.125E+01 -.159E+01 -.785E+03 0.128E+01 0.160E+01 0.785E+03 -.202E-01 0.930E-03 0.431E+00 -.519E-03 0.971E-03 -.771E-02
0.386E+01 0.104E+02 -.782E+03 -.387E+01 -.105E+02 0.782E+03 0.133E-01 0.283E-01 0.390E+00 -.107E-03 0.102E-02 -.771E-02
0.563E+01 -.577E+01 -.774E+03 -.559E+01 0.578E+01 0.773E+03 -.402E-01 -.908E-02 0.493E+00 0.685E-03 -.124E-05 -.842E-02
-.119E+02 -.805E+01 -.769E+03 0.120E+02 0.803E+01 0.768E+03 0.211E-02 0.283E-01 0.386E+00 -.695E-03 -.133E-03 -.738E-02
-.136E+02 0.106E+02 -.746E+03 0.136E+02 -.107E+02 0.745E+03 -.536E-02 0.940E-01 0.451E+00 -.111E-02 -.222E-03 -.801E-02
-.589E+01 -.130E+02 -.733E+03 0.590E+01 0.130E+02 0.733E+03 -.676E-02 -.336E-01 0.347E+00 -.112E-02 -.478E-03 -.769E-02
-.470E+01 0.434E+01 -.776E+03 0.474E+01 -.440E+01 0.775E+03 -.481E-01 0.690E-01 0.485E+00 0.398E-03 -.677E-03 -.780E-02
-.596E+01 -.100E+02 -.774E+03 0.595E+01 0.100E+02 0.774E+03 0.116E-01 -.127E-01 0.446E+00 -.567E-03 0.658E-03 -.754E-02
0.111E+01 0.104E+01 -.784E+03 -.113E+01 -.100E+01 0.784E+03 0.182E-01 -.392E-01 0.437E+00 0.590E-03 -.157E-04 -.794E-02
0.150E+01 -.146E+02 -.759E+03 -.156E+01 0.147E+02 0.759E+03 0.595E-01 -.543E-01 0.543E+00 0.402E-03 -.311E-03 -.830E-02
-.354E+01 0.484E+01 -.783E+03 0.355E+01 -.484E+01 0.783E+03 -.807E-02 0.591E-02 0.364E+00 0.269E-03 0.120E-03 -.861E-02
-.261E+02 0.272E+02 -.239E+04 0.263E+02 -.274E+02 0.239E+04 -.221E+00 0.230E+00 0.198E+01 -.880E-03 0.105E-03 -.372E-02
0.114E+02 0.750E+02 -.258E+04 -.113E+02 -.754E+02 0.257E+04 -.841E-01 0.362E+00 0.994E+00 -.729E-03 0.900E-03 -.366E-02
0.631E+02 0.375E+02 -.247E+04 -.635E+02 -.378E+02 0.247E+04 0.448E+00 0.340E+00 0.230E+01 0.548E-03 -.479E-03 -.348E-02
-.288E+02 0.587E+02 -.259E+04 0.288E+02 -.587E+02 0.259E+04 -.243E-01 0.909E-01 0.625E+00 -.542E-03 0.683E-03 -.330E-02
0.114E+02 -.845E+02 -.250E+04 -.113E+02 0.850E+02 0.250E+04 -.124E+00 -.499E+00 0.852E+00 0.378E-03 -.779E-03 -.356E-02
0.514E+01 -.214E+02 -.262E+04 -.517E+01 0.214E+02 0.262E+04 0.202E-01 -.157E-01 0.889E+00 0.733E-03 -.187E-03 -.310E-02
0.445E+02 -.471E+02 -.258E+04 -.447E+02 0.474E+02 0.258E+04 0.150E+00 -.260E+00 0.727E+00 0.761E-03 -.941E-03 -.314E-02
0.280E+01 0.996E+01 -.263E+04 -.280E+01 -.999E+01 0.263E+04 0.301E-02 0.397E-01 0.943E+00 -.516E-03 0.581E-03 -.298E-02
0.273E+02 0.370E+02 -.262E+04 -.274E+02 -.373E+02 0.262E+04 0.116E+00 0.273E+00 0.110E+01 0.615E-03 0.187E-03 -.352E-02
0.293E+02 0.924E+01 -.261E+04 -.296E+02 -.925E+01 0.261E+04 0.293E+00 0.110E-01 0.106E+01 0.759E-03 -.532E-03 -.309E-02
-.103E+02 0.189E+02 -.263E+04 0.103E+02 -.189E+02 0.263E+04 -.531E-02 0.126E-01 0.931E+00 0.654E-03 -.123E-04 -.326E-02
-.583E+02 0.121E+02 -.256E+04 0.585E+02 -.121E+02 0.256E+04 -.202E+00 0.107E-01 0.704E+00 -.445E-03 -.849E-05 -.299E-02
-.634E+01 -.218E+01 -.263E+04 0.636E+01 0.216E+01 0.263E+04 -.171E-01 0.164E-01 0.954E+00 -.633E-03 0.764E-03 -.320E-02
-.432E+02 -.637E+02 -.255E+04 0.433E+02 0.637E+02 0.255E+04 -.105E+00 -.351E-01 0.380E+00 -.799E-03 -.201E-04 -.314E-02
-.143E+01 -.340E+02 -.262E+04 0.147E+01 0.340E+02 0.262E+04 -.521E-01 -.130E-01 0.927E+00 0.412E-03 -.590E-04 -.330E-02
-.143E+02 -.240E+02 -.262E+04 0.143E+02 0.240E+02 0.262E+04 0.195E-01 0.385E-02 0.953E+00 -.353E-03 -.181E-03 -.276E-02
-.573E+02 0.804E+02 -.280E+03 0.622E+02 -.870E+02 0.279E+03 -.488E+01 0.648E+01 0.145E+01 -.406E-04 -.102E-04 0.113E-03
-.488E+02 -.747E+02 -.269E+03 0.528E+02 0.814E+02 0.266E+03 -.387E+01 -.649E+01 0.279E+01 -.382E-04 -.539E-05 0.794E-04
-.438E+02 0.658E+01 -.311E+03 0.515E+02 -.708E+01 0.312E+03 -.771E+01 0.470E+00 -.100E+01 -.152E-04 -.268E-04 0.905E-04
0.392E+02 -.871E+02 -.316E+03 -.415E+02 0.950E+02 0.316E+03 0.229E+01 -.790E+01 -.483E+00 -.939E-05 -.161E-04 0.148E-03
0.133E+01 0.333E+02 -.173E+04 -.378E+02 -.334E+02 0.175E+04 0.363E+02 0.602E-01 -.181E+02 -.228E-03 -.694E-04 0.571E-03
0.147E+03 0.479E+02 -.187E+04 -.173E+03 -.830E+02 0.187E+04 0.258E+02 0.349E+02 -.216E+01 -.120E-03 -.225E-03 0.664E-03
-.314E+03 0.341E+02 -.145E+04 0.364E+03 -.356E+02 0.144E+04 -.494E+02 0.170E+01 0.810E+01 0.165E-03 -.127E-03 0.189E-02
0.149E+03 -.245E+03 -.145E+04 -.175E+03 0.287E+03 0.146E+04 0.257E+02 -.418E+02 -.648E+01 -.158E-03 0.156E-03 0.192E-02
0.916E+02 0.199E+03 -.150E+04 -.955E+02 -.206E+03 0.150E+04 0.329E+01 0.745E+01 -.170E+01 -.560E-04 -.203E-03 0.186E-02
-----------------------------------------------------------------------------------------------
-.275E+02 0.471E+01 0.181E+02 0.142E-12 -.114E-12 -.637E-11 0.275E+02 -.471E+01 -.178E+02 -.503E-03 -.511E-03 -.306E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.05620 6.38912 29.05011 -0.000636 0.000943 -0.060166
9.67137 8.78783 29.04756 0.001206 -0.003062 -0.055143
8.28659 6.38957 29.04898 0.000387 -0.000020 -0.068115
6.89947 8.79015 29.04405 -0.000143 -0.000487 -0.070632
12.44331 3.98762 0.00517 -0.002087 -0.001797 -0.055019
11.05740 1.58882 29.04960 -0.006794 -0.002566 -0.069158
9.67216 3.98723 29.04700 -0.000681 -0.002639 -0.070589
2.74287 1.58912 0.00704 -0.002617 -0.001346 -0.055934
15.21327 8.79035 29.04401 0.000668 0.006974 -0.065575
13.82724 6.38839 29.05170 -0.000698 0.005344 -0.058359
12.44255 8.78841 29.04663 0.000444 0.000107 -0.066906
5.51277 6.38930 29.04779 0.003152 0.002126 -0.063213
8.28620 1.58614 29.04847 0.006739 -0.001647 -0.070017
6.89930 3.98667 29.04751 0.004527 -0.000450 -0.056869
5.51276 1.58647 0.00357 0.004606 -0.003179 -0.058411
4.12621 3.98682 0.00514 0.001391 -0.000448 -0.067455
12.44329 7.18589 2.28474 -0.001510 -0.005952 0.062249
11.05976 4.78710 2.28587 0.004568 0.006106 0.053147
9.67303 7.18678 2.28720 0.000924 0.000920 0.065637
13.83278 4.78529 2.29825 0.019041 -0.011844 0.098056
11.05712 9.58677 2.28584 -0.007622 -0.000160 0.060737
4.13060 2.39035 2.30400 -0.008937 0.018967 0.083521
8.28902 9.58940 2.28342 0.007572 0.001810 0.056077
12.45404 2.39153 2.29817 0.025873 0.014733 0.077780
8.28704 4.78578 2.27779 0.006901 0.011112 0.046558
6.90108 7.18907 2.27734 0.007735 0.003082 0.052124
5.51383 4.78620 2.28502 -0.021840 -0.006968 0.081853
15.21459 7.18556 2.27909 0.002473 -0.020173 0.066582
9.67494 2.38713 2.28447 0.008080 -0.008219 0.053820
13.82917 9.58948 2.28345 0.008762 0.007761 0.050867
6.89624 2.38786 2.28505 -0.018137 0.007115 0.060219
16.60348 9.59296 2.27860 0.000353 0.006444 0.050558
5.50532 3.18876 4.55983 -0.016685 -0.004062 -0.026991
4.13046 5.58370 4.55595 0.000439 0.006576 -0.014283
2.75916 3.19280 4.59146 0.009392 0.010816 0.006239
12.44265 5.58357 4.54945 0.001148 0.002868 0.003526
6.90231 0.78620 4.54365 0.003841 0.007723 -0.003363
11.06141 7.98456 4.54451 0.003937 0.008310 -0.003813
4.12806 0.78038 4.55171 0.000729 0.007686 0.002614
13.83394 7.98969 4.53492 0.002087 0.003511 0.001825
9.67487 5.57947 4.54370 0.003808 0.005390 -0.012890
8.29143 3.17730 4.52865 -0.003814 0.011109 0.006929
6.90695 5.59218 4.52610 -0.003853 -0.001306 0.007099
11.06682 3.18007 4.54312 -0.005667 0.008230 0.002962
8.28606 7.98938 4.53857 0.001391 0.005028 -0.003934
1.36095 0.79014 4.54474 -0.004560 0.002668 -0.003371
5.51372 7.99691 4.52431 -0.003185 -0.001376 0.003197
9.67640 0.78660 4.54611 -0.000833 0.004370 -0.003899
6.90745 3.98109 6.78043 0.015688 -0.000048 -0.065497
5.51647 1.56238 6.84411 0.000538 0.020350 -0.007173
4.10733 3.98933 6.91079 0.017250 -0.007786 -0.007635
8.29009 1.57536 6.85199 -0.005052 0.025473 -0.005479
5.52623 6.41160 6.80874 0.001347 -0.009854 0.011232
15.21753 8.78803 6.84364 -0.001813 0.008388 -0.015798
13.81648 6.40361 6.83458 -0.000361 0.001862 -0.001367
12.44507 8.78236 6.84616 0.001032 0.008056 -0.012464
2.73719 1.56511 6.85887 -0.003100 0.005470 -0.007640
12.42356 3.98401 6.85712 -0.000041 0.004307 -0.012698
11.05884 1.57954 6.85144 -0.011867 0.007292 -0.013432
9.68145 3.98005 6.84102 -0.038670 0.014124 0.010153
9.67420 8.77826 6.84926 -0.003922 0.004341 -0.016686
8.29888 6.39029 6.84217 -0.026693 -0.025548 0.020350
6.90446 8.78478 6.84073 -0.004620 -0.000631 -0.016039
11.05636 6.38374 6.85083 -0.005756 0.008770 -0.016568
7.62431 3.48138 9.31631 0.055481 -0.146971 -0.106819
7.52030 5.01970 9.15128 0.087234 0.166775 -0.079547
5.27832 4.31375 9.33793 0.083323 -0.036100 0.002760
4.05008 5.28775 9.26872 -0.047473 0.038171 0.011287
7.03090 4.23917 9.49585 -0.174421 -0.065871 -0.002998
4.29498 4.34214 9.21215 -0.146765 -0.182157 -0.110329
8.68117 4.33644 11.74742 0.556888 0.194958 0.150104
6.54856 5.59162 12.15391 0.249573 -0.055305 -0.052568
7.25866 4.33602 11.98179 -0.629672 -0.078195 0.374779
-----------------------------------------------------------------------------------
total drift: -0.000110 0.000196 -0.001220
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4960122090 eV
energy without entropy= -455.4972656599 energy(sigma->0) = -455.49643003
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.214 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 7.793
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 0.274 7.197 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 7.835
33 0.366 0.274 7.195 7.835
34 0.365 0.272 7.198 7.835
35 0.366 0.274 7.191 7.830
36 0.365 0.272 7.198 7.835
37 0.365 0.272 7.199 7.835
38 0.365 0.272 7.198 7.834
39 0.365 0.273 7.198 7.836
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 0.376 0.217 7.199 7.792
64 0.376 0.216 7.200 7.793
65 1.159 0.629 0.353 2.141
66 1.152 0.633 0.349 2.135
67 1.148 0.685 0.343 2.175
68 1.169 0.626 0.350 2.145
69 0.147 0.642 0.000 0.790
70 0.147 0.638 0.000 0.786
71 0.155 0.625 0.000 0.780
72 0.155 0.623 0.000 0.778
73 0.521 0.696 0.114 1.331
--------------------------------------------------
tot 29.44 21.44 462.34 513.23
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): 5937.487
User time (sec): 4704.667
System time (sec): 1232.819
Elapsed time (sec): 5949.205
Maximum memory used (kb): 223516.
Average memory used (kb): N/A
Minor page faults: 133070
Major page faults: 8
Voluntary context switches: 3814