./iterations/neb1_max1_image04_iter8_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 22:48:17
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 2.80
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 2.80
4 0.165 0.915 1.000- 6 2.77 2 2.77 8 2.77 12 2.77 3 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 7 2.77 10 2.77 1 2.77 18 2.79 24 2.80
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 2.80
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 2.80 32 2.80
28 2.80
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 2.80 21 2.80
17 2.80
12 0.165 0.665 1.000- 4 2.77 10 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 7 2.77 14 2.77 15 2.77 30 2.79 29 2.80
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 2.80
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 2.80
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 36 2.77 20 2.77
30 2.77 10 2.79 1 2.79 11 2.80
18 0.748 0.499 0.079- 41 2.76 36 2.77 17 2.77 44 2.77 29 2.77 19 2.77 24 2.77 25 2.77
20 2.77 5 2.79 1 2.79 7 2.80
19 0.498 0.749 0.079- 45 2.76 38 2.77 41 2.77 17 2.77 21 2.77 18 2.77 26 2.77 25 2.77
23 2.77 1 2.79 3 2.80 2 2.80
20 0.999 0.498 0.079- 24 2.76 36 2.76 34 2.76 22 2.77 27 2.77 28 2.77 18 2.77 17 2.77
35 2.79 16 2.80 5 2.80 10 2.80
21 0.498 0.998 0.079- 23 2.77 38 2.77 37 2.77 19 2.77 39 2.77 31 2.77 30 2.77 17 2.77
22 2.77 15 2.79 2 2.80 11 2.80
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 2.78 16 2.80 8 2.80 15 2.80
23 0.248 0.999 0.079- 45 2.76 21 2.77 46 2.77 24 2.77 39 2.77 32 2.77 19 2.77 26 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 2.80 35 2.80 6 2.81
25 0.498 0.498 0.078- 43 2.76 42 2.77 29 2.77 19 2.77 41 2.77 31 2.77 18 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 25 2.77 32 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 34 2.77 26 2.77
33 2.78 16 2.79 14 2.80 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 2.80
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 2.80 13 2.80
30 0.748 0.999 0.079- 40 2.76 37 2.77 29 2.77 21 2.77 48 2.77 31 2.77 32 2.77 17 2.77
28 2.77 13 2.79 11 2.80 9 2.80
31 0.498 0.249 0.079- 42 2.76 22 2.77 37 2.77 27 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 2.75 29 2.77 48 2.77 23 2.77 46 2.77 30 2.77 26 2.77 24 2.78
28 2.78 6 2.79 4 2.79 9 2.80
33 0.330 0.332 0.157- 49 2.74 35 2.75 22 2.76 34 2.76 39 2.77 27 2.78 37 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 2.76 27 2.77 36 2.77 40 2.78 43 2.78 53 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 2.78 58 2.79
20 2.79 57 2.79 51 2.80 24 2.80
36 0.832 0.582 0.157- 20 2.76 41 2.77 18 2.77 44 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- 22 2.76 45 2.76 46 2.77 38 2.77 23 2.77 21 2.77 35 2.77 33 2.77
37 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 58 2.80 60 2.80 59 2.81
45 0.331 0.832 0.156- 19 2.76 23 2.76 39 2.76 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 2.75 28 2.76 26 2.76 48 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 29 2.77 40 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- 54 2.76 58 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 0.507 0.362 0.321- 69 0.98 66 1.56 49 2.68
66 0.417 0.523 0.315- 69 0.99 65 1.56 67 2.36 49 2.66
67 0.252 0.449 0.321- 70 1.00 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 0.441 0.327- 65 0.98 66 0.99
70 0.161 0.452 0.317- 68 0.98 67 1.00
71 0.558 0.452 0.404-
72 0.299 0.583 0.418-
73 0.428 0.451 0.413-
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)
0.664517320 0.665429980 0.999886710
0.414704600 0.915247990 0.999801740
0.414687700 0.665475000 0.999843060
0.164563680 0.915493980 0.999672070
0.914688410 0.415309040 0.000146570
0.914596000 0.165471950 0.999864000
0.664763300 0.415266770 0.999773790
0.164642420 0.165506120 0.000210360
0.914423960 0.915527830 0.999673710
0.914490120 0.665361040 0.999942250
0.664621320 0.915314070 0.999762970
0.164515230 0.665450180 0.999805080
0.664801390 0.165195260 0.999824680
0.414696250 0.415212210 0.999798940
0.414627700 0.165226330 0.000089580
0.164560520 0.415227340 0.000138270
0.748140800 0.748401450 0.078676780
0.748267020 0.498587790 0.078710530
0.498224670 0.748505620 0.078763500
0.998514430 0.498369250 0.079161690
0.498073300 0.998462950 0.078713690
0.248060140 0.248988540 0.079351310
0.248284240 0.998740410 0.078628050
0.998799310 0.249103850 0.079147510
0.498245510 0.498459590 0.078428740
0.248093590 0.748748150 0.078416590
0.248061900 0.498472610 0.078697510
0.998137980 0.748343300 0.078485130
0.748357690 0.248606200 0.078662740
0.747979740 0.998758320 0.078625900
0.497638080 0.248709110 0.078686380
0.998019590 0.999118370 0.078459170
0.330487120 0.332102970 0.156935730
0.081779420 0.581553780 0.156809840
0.082607580 0.332549780 0.158042890
0.831520280 0.581535510 0.156595610
0.581624020 0.081897330 0.156392040
0.581905440 0.831607510 0.156421510
0.331695470 0.081290380 0.156672670
0.831713040 0.832133110 0.156094700
0.582091930 0.581112110 0.156388850
0.582386640 0.330936110 0.155881850
0.331767760 0.582423510 0.155794390
0.832573060 0.331219340 0.156377500
0.331327120 0.832103370 0.156217360
0.081599710 0.082297970 0.156429460
0.080878010 0.832876600 0.155730660
0.831812260 0.081933050 0.156476900
0.415740160 0.414631080 0.233348640
0.416192090 0.162757050 0.235573080
0.162759210 0.415474490 0.237867450
0.665674110 0.164117990 0.235845590
0.164575490 0.667751470 0.234366890
0.914924160 0.915288010 0.235552300
0.912731720 0.666939140 0.235248600
0.665158070 0.914696660 0.235640810
0.165374670 0.163016030 0.236080450
0.913092900 0.414943160 0.236017370
0.915193270 0.164522220 0.235822020
0.665904320 0.414547120 0.235476910
0.415444390 0.914263980 0.235745210
0.415740240 0.665504740 0.235522330
0.165287400 0.914933530 0.235452030
0.664798360 0.664882140 0.235799140
0.506584040 0.362316890 0.320621340
0.416876710 0.523126060 0.314942200
0.251604880 0.449198880 0.321419940
0.089794570 0.550805930 0.319043420
0.413165180 0.441355100 0.326869240
0.161262630 0.451832810 0.317021120
0.557760190 0.452002900 0.404441540
0.299464860 0.582715510 0.418343940
0.428493800 0.451033490 0.412608850
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)
0.66451732 0.66542998 0.99988671
0.41470460 0.91524799 0.99980174
0.41468770 0.66547500 0.99984306
0.16456368 0.91549398 0.99967207
0.91468841 0.41530904 0.00014657
0.91459600 0.16547195 0.99986400
0.66476330 0.41526677 0.99977379
0.16464242 0.16550612 0.00021036
0.91442396 0.91552783 0.99967371
0.91449012 0.66536104 0.99994225
0.66462132 0.91531407 0.99976297
0.16451523 0.66545018 0.99980508
0.66480139 0.16519526 0.99982468
0.41469625 0.41521221 0.99979894
0.41462770 0.16522633 0.00008958
0.16456052 0.41522734 0.00013827
0.74814080 0.74840145 0.07867678
0.74826702 0.49858779 0.07871053
0.49822467 0.74850562 0.07876350
0.99851443 0.49836925 0.07916169
0.49807330 0.99846295 0.07871369
0.24806014 0.24898854 0.07935131
0.24828424 0.99874041 0.07862805
0.99879931 0.24910385 0.07914751
0.49824551 0.49845959 0.07842874
0.24809359 0.74874815 0.07841659
0.24806190 0.49847261 0.07869751
0.99813798 0.74834330 0.07848513
0.74835769 0.24860620 0.07866274
0.74797974 0.99875832 0.07862590
0.49763808 0.24870911 0.07868638
0.99801959 0.99911837 0.07845917
0.33048712 0.33210297 0.15693573
0.08177942 0.58155378 0.15680984
0.08260758 0.33254978 0.15804289
0.83152028 0.58153551 0.15659561
0.58162402 0.08189733 0.15639204
0.58190544 0.83160751 0.15642151
0.33169547 0.08129038 0.15667267
0.83171304 0.83213311 0.15609470
0.58209193 0.58111211 0.15638885
0.58238664 0.33093611 0.15588185
0.33176776 0.58242351 0.15579439
0.83257306 0.33121934 0.15637750
0.33132712 0.83210337 0.15621736
0.08159971 0.08229797 0.15642946
0.08087801 0.83287660 0.15573066
0.83181226 0.08193305 0.15647690
0.41574016 0.41463108 0.23334864
0.41619209 0.16275705 0.23557308
0.16275921 0.41547449 0.23786745
0.66567411 0.16411799 0.23584559
0.16457549 0.66775147 0.23436689
0.91492416 0.91528801 0.23555230
0.91273172 0.66693914 0.23524860
0.66515807 0.91469666 0.23564081
0.16537467 0.16301603 0.23608045
0.91309290 0.41494316 0.23601737
0.91519327 0.16452222 0.23582202
0.66590432 0.41454712 0.23547691
0.41544439 0.91426398 0.23574521
0.41574024 0.66550474 0.23552233
0.16528740 0.91493353 0.23545203
0.66479836 0.66488214 0.23579914
0.50658404 0.36231689 0.32062134
0.41687671 0.52312606 0.31494220
0.25160488 0.44919888 0.32141994
0.08979457 0.55080593 0.31904342
0.41316518 0.44135510 0.32686924
0.16126263 0.45183281 0.31702112
0.55776019 0.45200290 0.40444154
0.29946486 0.58271551 0.41834394
0.42849380 0.45103349 0.41260885
position of ions in cartesian coordinates (Angst):
11.05621461 6.38915050 29.04911913
9.67141962 8.78778734 29.04665055
8.28662822 6.38958276 29.04785099
6.89949594 8.79014922 29.04288332
12.44330353 3.98760507 0.00425821
11.05731962 1.58878503 29.04845935
9.67217456 3.98719921 29.04583853
2.74284887 1.58911312 0.00611147
15.21330935 8.79047423 29.04293097
13.82725582 6.38848857 29.05073270
12.44258755 8.78842181 29.04552419
5.51285353 6.38934445 29.04674758
8.28633800 1.58612838 29.04731701
6.89940380 3.98667535 29.04656920
5.51285961 1.58642670 0.00260251
4.12625790 3.98682062 0.00401708
12.44328792 7.18580413 2.28575011
11.05985783 4.78720906 2.28673063
9.67307030 7.18680432 2.28826953
13.83311431 4.78511074 2.29983791
11.05701799 9.58677885 2.28682243
4.13047338 2.39067265 2.30534683
8.28916981 9.58944289 2.28433438
12.45448252 2.39177981 2.29942595
8.28718374 4.78597814 2.27854395
6.90123655 7.18913298 2.27819096
5.51349531 4.78610315 2.28635236
15.21465925 7.18524580 2.28018221
9.67510268 2.38700160 2.28534221
13.82934301 9.58961485 2.28427192
6.89596998 2.38798969 2.28602901
16.60350568 9.59307189 2.27942801
5.50507371 3.18869892 4.55936125
4.13049442 5.58381007 4.55570384
2.75933497 3.19298898 4.59152691
12.44269490 5.58363465 4.54947994
6.90240095 0.78634024 4.54356574
11.06150177 7.98471019 4.54442192
4.12810357 0.78051258 4.55171872
13.83400723 7.98975675 4.53492730
9.67496069 5.57956936 4.54347306
8.29139001 3.17749527 4.52874349
6.90691139 5.59216082 4.52620257
11.06675184 3.18021471 4.54314332
8.28611383 7.98947120 4.53849087
1.36090247 0.79018699 4.54465288
5.51369601 7.99689540 4.52435106
9.67641090 0.78668320 4.54603113
6.90775606 3.98109561 6.77934047
5.51651552 1.56271782 6.84396582
4.10765702 3.98919364 6.91062280
8.29004197 1.57578494 6.85188289
5.52627871 6.41144037 6.80892309
15.21752559 8.78817159 6.84336211
13.81650873 6.40364076 6.83453889
12.44511586 8.78249372 6.84593354
2.73716357 1.56520443 6.85870614
12.42358603 3.98409206 6.85687351
11.05867671 1.57966616 6.85119813
9.68083560 3.98028947 6.84117185
9.67416678 8.77833933 6.84896661
8.29846248 6.38986831 6.84249141
6.90441293 8.78476804 6.84044902
11.05629354 6.38389039 6.85053341
7.62493196 3.47879899 9.31482278
7.52179335 5.02281416 9.14983007
5.27962953 4.31299962 9.33802403
4.04890842 5.28858346 9.26898040
7.02735078 4.23768727 9.49633933
4.29261511 4.33828939 9.21022771
8.68948670 4.33992252 11.75000164
6.55039106 5.59496447 12.15389987
7.25094932 4.33061469 11.98728168
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4707 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4216635E+04 (-0.2538088E+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] -14401.030371
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010841 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64136840
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -400580.27329278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.43205245
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00125558
eigenvalues EBANDS = 2462.15722965
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4216.63474784 eV
energy without entropy = 4216.63600342 energy(sigma->0) = 4216.63516637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4322196E+04 (-0.3928460E+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] -14401.030371
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010841 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64136840
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -400580.27329278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.43205245
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00426318
eigenvalues EBANDS = -1860.03543045
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.56091985 eV
energy without entropy = -105.55665667 energy(sigma->0) = -105.55949879
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3217846E+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] -14401.030371
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010841 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64136840
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -400580.27329278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.43205245
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01364148
eigenvalues EBANDS = -2181.83791763
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.34550238 eV
energy without entropy = -427.35914386 energy(sigma->0) = -427.35004954
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10872
total energy-change (2. order) :-0.8454692E+01 (-0.8357584E+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] -14401.030371
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010841 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64136840
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -400580.27329278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.43205245
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01388588
eigenvalues EBANDS = -2190.29285405
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.80019440 eV
energy without entropy = -435.81408028 energy(sigma->0) = -435.80482302
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11136
total energy-change (2. order) :-0.2800279E+00 (-0.2793298E+00)
number of electron 674.0000008 magnetization 69.8758923
augmentation part 188.3486960 magnetization 53.6287435
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.000146 electrons x Angstroem
Tr[quadrupol] -14401.030371
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010841 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99427E+01 rms(broyden)= 0.99423E+01
rms(prec ) = 0.10018E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64136840
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -400580.27329278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.43205245
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01389453
eigenvalues EBANDS = -2190.57289062
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.08022231 eV
energy without entropy = -436.09411684 energy(sigma->0) = -436.08485382
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9700
total energy-change (2. order) : 0.4673813E+02 (-0.1085748E+02)
number of electron 674.0000008 magnetization 67.1104044
augmentation part 199.4877873 magnetization 51.0312611
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.855581 electrons x Angstroem
Tr[quadrupol] -14388.224138
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021415 eV
added-field ion interaction 43.256790 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72384E+01 rms(broyden)= 0.72377E+01
rms(prec ) = 0.77651E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9008
0.9008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.88758424
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -399719.87996061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02873623
PAW double counting = 52067.76064613 -50359.68437615
entropy T*S EENTRO = 0.01458135
eigenvalues EBANDS = -2962.29602079
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.34208761 eV
energy without entropy = -389.35666895 energy(sigma->0) = -389.34694805
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11396
total energy-change (2. order) :-0.4153608E+03 (-0.4350646E+02)
number of electron 674.0000007 magnetization 65.5733163
augmentation part 181.3082309 magnetization 46.4920591
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -6.592469 electrons x Angstroem
Tr[quadrupol] -14389.232974
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.271450 eV
added-field ion interaction -470.990706 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14947E+02 rms(broyden)= 0.14946E+02
rms(prec ) = 0.20121E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6017
1.0575 0.1460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 881.39005372
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -400593.55969763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.92535863
PAW double counting = 55927.85625843 -54252.28943348
entropy T*S EENTRO = -0.00769015
eigenvalues EBANDS = -1948.84447723
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -804.70290571 eV
energy without entropy = -804.69521556 energy(sigma->0) = -804.70034233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10014
total energy-change (2. order) : 0.3092906E+03 (-0.1146483E+02)
number of electron 674.0000008 magnetization 62.7180828
augmentation part 195.9012238 magnetization 50.5897576
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 2.375581 electrons x Angstroem
Tr[quadrupol] -14404.461514
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.165098 eV
added-field ion interaction 127.193396 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90646E+01 rms(broyden)= 0.90642E+01
rms(prec ) = 0.10229E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6271
1.3947 0.3303 0.1564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1480.68050733
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -400304.30512719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.71083460
PAW double counting = 57844.70051515 -56193.41044487
entropy T*S EENTRO = -0.01600718
eigenvalues EBANDS = -2503.59929323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.41229339 eV
energy without entropy = -495.39628621 energy(sigma->0) = -495.40695766
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10166
total energy-change (2. order) : 0.8095326E+02 (-0.6708332E+01)
number of electron 674.0000008 magnetization 60.1302969
augmentation part 200.4006385 magnetization 49.3604579
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.276311 electrons x Angstroem
Tr[quadrupol] -14379.453121
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002234 eV
added-field ion interaction -15.618662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56328E+01 rms(broyden)= 0.56325E+01
rms(prec ) = 0.74934E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7111
1.7068 0.6447 0.3729 0.1199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.03131382
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -399679.27995844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.21197283
PAW double counting = 60599.90266247 -58978.59294869
entropy T*S EENTRO = -0.02092842
eigenvalues EBANDS = -2879.53787362
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.45903806 eV
energy without entropy = -414.43810964 energy(sigma->0) = -414.45206192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10299
total energy-change (2. order) : 0.2531306E+02 (-0.4045298E+01)
number of electron 674.0000008 magnetization 58.3939879
augmentation part 200.0741054 magnetization 43.5193553
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -2.298397 electrons x Angstroem
Tr[quadrupol] -14406.508264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.154544 eV
added-field ion interaction -102.488158 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41196E+01 rms(broyden)= 0.41193E+01
rms(prec ) = 0.58351E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6908
1.8445 0.5604 0.5604 0.3658 0.1231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1251.00950697
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -400318.41738244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90097445
PAW double counting = 61144.61803486 -59516.89181790
entropy T*S EENTRO = 0.00331945
eigenvalues EBANDS = -2137.19533383
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.14597645 eV
energy without entropy = -389.14929590 energy(sigma->0) = -389.14708293
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10304
total energy-change (2. order) : 0.2167206E+01 (-0.2286563E+01)
number of electron 674.0000008 magnetization 56.7736920
augmentation part 199.4859280 magnetization 40.7893197
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.709355 electrons x Angstroem
Tr[quadrupol] -14419.609456
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014721 eV
added-field ion interaction -25.281604 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44533E+01 rms(broyden)= 0.44530E+01
rms(prec ) = 0.56323E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6684
2.1138 0.6940 0.4271 0.4271 0.1243 0.2238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.35588517
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -400533.24767803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.75629891
PAW double counting = 61633.42605007 -60007.51799283
entropy T*S EENTRO = -0.00975007
eigenvalues EBANDS = -1996.56830556
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.97877034 eV
energy without entropy = -386.96902027 energy(sigma->0) = -386.97552032
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9985
total energy-change (2. order) : 0.1154961E+02 (-0.7401861E+00)
number of electron 674.0000008 magnetization 55.7658343
augmentation part 200.5278465 magnetization 39.6182564
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.021714 electrons x Angstroem
Tr[quadrupol] -14410.906885
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 0.838673 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28343E+01 rms(broyden)= 0.28333E+01
rms(prec ) = 0.35790E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6369
2.0579 0.5851 0.5851 0.4238 0.4238 0.1238 0.2591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.49086873
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -400332.94392996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22048791
PAW double counting = 62321.11181258 -60703.76237218
entropy T*S EENTRO = 0.00932508
eigenvalues EBANDS = -2201.38207622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.42916205 eV
energy without entropy = -375.43848713 energy(sigma->0) = -375.43227041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10172
total energy-change (2. order) : 0.2870607E+00 (-0.3226154E+00)
number of electron 674.0000008 magnetization 55.0716407
augmentation part 200.8824593 magnetization 38.9247620
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.298667 electrons x Angstroem
Tr[quadrupol] -14405.435083
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002610 eV
added-field ion interaction 10.644587 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22914E+01 rms(broyden)= 0.22914E+01
rms(prec ) = 0.29484E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6113
2.0796 0.5550 0.5550 0.5820 0.1239 0.3772 0.3772 0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.29418742
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -400208.30876434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.77882115
PAW double counting = 62150.01420297 -60531.47728446
entropy T*S EENTRO = -0.00221818
eigenvalues EBANDS = -2335.26776793
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.14210137 eV
energy without entropy = -375.13988319 energy(sigma->0) = -375.14136198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10172
total energy-change (2. order) : 0.6859239E+00 (-0.1445361E+00)
number of electron 674.0000008 magnetization 53.5230512
augmentation part 200.9333898 magnetization 37.8877242
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.358260 electrons x Angstroem
Tr[quadrupol] -14401.429662
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003755 eV
added-field ion interaction 11.699570 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14917E+01 rms(broyden)= 0.14917E+01
rms(prec ) = 0.17359E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6376
2.1329 0.7957 0.7957 0.6091 0.4148 0.4148 0.1239 0.2573 0.1941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.34802484
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -400133.70416550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.87368510
PAW double counting = 62170.97085995 -60552.72205554
entropy T*S EENTRO = -0.01589981
eigenvalues EBANDS = -2408.03334848
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.45617743 eV
energy without entropy = -374.44027762 energy(sigma->0) = -374.45087749
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10468
total energy-change (2. order) :-0.4194951E+01 (-0.1364857E+00)
number of electron 674.0000008 magnetization 51.3851808
augmentation part 201.1176750 magnetization 35.6569976
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.506257 electrons x Angstroem
Tr[quadrupol] -14395.016875
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007498 eV
added-field ion interaction 16.532662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13657E+01 rms(broyden)= 0.13656E+01
rms(prec ) = 0.15827E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6374
2.0820 0.9411 0.9411 0.5490 0.5490 0.3720 0.3720 0.1239 0.2343 0.2094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.17737410
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -400011.09436624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.27768323
PAW double counting = 62273.20498710 -60656.12026653
entropy T*S EENTRO = -0.01237200
eigenvalues EBANDS = -2534.91088987
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.65112821 eV
energy without entropy = -378.63875621 energy(sigma->0) = -378.64700421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10612
total energy-change (2. order) :-0.5313216E+01 (-0.1442198E+00)
number of electron 674.0000008 magnetization 48.6682434
augmentation part 200.9075023 magnetization 33.5258117
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.685168 electrons x Angstroem
Tr[quadrupol] -14394.225807
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013734 eV
added-field ion interaction 40.773851 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13606E+01 rms(broyden)= 0.13605E+01
rms(prec ) = 0.16294E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6585
1.7851 1.2212 1.2212 0.6684 0.6684 0.3755 0.3755 0.1239 0.3533 0.2608
0.1897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.41232677
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -399999.63106092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.24751085
PAW double counting = 62224.62359709 -60605.56877949
entropy T*S EENTRO = -0.01499076
eigenvalues EBANDS = -2574.85967021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.96434467 eV
energy without entropy = -383.94935391 energy(sigma->0) = -383.95934775
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11113
total energy-change (2. order) :-0.4841803E+01 (-0.1928778E+00)
number of electron 674.0000008 magnetization 46.6390837
augmentation part 200.4777915 magnetization 31.8523692
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.745461 electrons x Angstroem
Tr[quadrupol] -14394.841175
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016257 eV
added-field ion interaction 35.465146 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93545E+00 rms(broyden)= 0.93542E+00
rms(prec ) = 0.10199E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6743
1.8570 1.8570 0.9305 0.6785 0.6785 0.5704 0.3636 0.3636 0.1239 0.2609
0.2225 0.1852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.10109841
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -400033.95301711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.05874086
PAW double counting = 62110.91045473 -60488.78771223
entropy T*S EENTRO = -0.00554703
eigenvalues EBANDS = -2539.95688724
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.80614760 eV
energy without entropy = -388.80060057 energy(sigma->0) = -388.80429859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10332
total energy-change (2. order) :-0.2866976E+01 (-0.6197417E-01)
number of electron 674.0000008 magnetization 44.5094009
augmentation part 200.3996987 magnetization 30.1216523
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.863137 electrons x Angstroem
Tr[quadrupol] -14394.968924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021795 eV
added-field ion interaction 56.515218 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63888E+00 rms(broyden)= 0.63887E+00
rms(prec ) = 0.66823E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6779
1.9670 1.9670 0.9180 0.6638 0.6638 0.5944 0.4609 0.3896 0.3896 0.1239
0.2507 0.2387 0.1853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1410.14563232
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -400027.94403377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.90093877
PAW double counting = 62106.82447295 -60484.32172013
entropy T*S EENTRO = -0.01274248
eigenvalues EBANDS = -2568.09239311
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.67312345 eV
energy without entropy = -391.66038097 energy(sigma->0) = -391.66887596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10681
total energy-change (2. order) :-0.2933413E+01 (-0.5339652E-01)
number of electron 674.0000008 magnetization 41.1764409
augmentation part 200.4366639 magnetization 27.5226280
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.952079 electrons x Angstroem
Tr[quadrupol] -14394.106509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026518 eV
added-field ion interaction 68.020069 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63649E+00 rms(broyden)= 0.63649E+00
rms(prec ) = 0.69254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7142
2.1525 2.1525 0.8756 0.8756 0.6956 0.6956 0.6798 0.3819 0.3819 0.1239
0.3135 0.2544 0.2307 0.1859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1421.64576029
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -400001.19445723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.74674742
PAW double counting = 62123.90452886 -60501.90234334
entropy T*S EENTRO = -0.01577399
eigenvalues EBANDS = -2606.61772010
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.60653609 eV
energy without entropy = -394.59076211 energy(sigma->0) = -394.60127810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11640
total energy-change (2. order) :-0.3486312E+01 (-0.1069974E+00)
number of electron 674.0000008 magnetization 38.1442126
augmentation part 200.4871087 magnetization 25.7177445
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 1.029371 electrons x Angstroem
Tr[quadrupol] -14392.990363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030999 eV
added-field ion interaction 70.470881 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67110E+00 rms(broyden)= 0.67109E+00
rms(prec ) = 0.74677E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7295
2.2983 2.2983 1.0644 1.0644 0.6873 0.6873 0.5897 0.3751 0.3751 0.4179
0.1239 0.2987 0.2522 0.2254 0.1853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1424.09209165
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -399975.83807372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.37186914
PAW double counting = 62091.11664373 -60469.30881054
entropy T*S EENTRO = -0.01693414
eigenvalues EBANDS = -2635.33635635
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.09284823 eV
energy without entropy = -398.07591409 energy(sigma->0) = -398.08720351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11695
total energy-change (2. order) :-0.2742538E+01 (-0.8835819E-01)
number of electron 674.0000008 magnetization 34.2315408
augmentation part 200.4404841 magnetization 22.9539189
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 1.057260 electrons x Angstroem
Tr[quadrupol] -14392.526574
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032701 eV
added-field ion interaction 62.916736 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64515E+00 rms(broyden)= 0.64515E+00
rms(prec ) = 0.70907E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7687
2.7180 2.4056 1.2695 1.2695 0.6706 0.6706 0.6065 0.6065 0.3749 0.3749
0.1239 0.3356 0.2519 0.2305 0.1857 0.2043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.53624441
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -399970.77562003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.47735851
PAW double counting = 62042.36340231 -60420.43820461
entropy T*S EENTRO = -0.01612738
eigenvalues EBANDS = -2633.80916119
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.83538598 eV
energy without entropy = -400.81925860 energy(sigma->0) = -400.83001018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12146
total energy-change (2. order) :-0.3330596E+01 (-0.1175376E+00)
number of electron 674.0000008 magnetization 28.9708576
augmentation part 200.3320320 magnetization 19.0623066
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 1.002832 electrons x Angstroem
Tr[quadrupol] -14392.798476
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029421 eV
added-field ion interaction 56.685718 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55825E+00 rms(broyden)= 0.55824E+00
rms(prec ) = 0.61811E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8489
4.0701 2.3429 1.3930 1.3930 0.6747 0.6747 0.6705 0.6705 0.4933 0.3770
0.3770 0.1239 0.3028 0.2536 0.2308 0.1856 0.1984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1410.30850690
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -399978.10849648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.00726114
PAW double counting = 61958.10220849 -60335.78059645
entropy T*S EENTRO = -0.01624446
eigenvalues EBANDS = -2621.50534298
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.16598184 eV
energy without entropy = -404.14973738 energy(sigma->0) = -404.16056702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12738
total energy-change (2. order) :-0.3974191E+01 (-0.1656495E+00)
number of electron 674.0000008 magnetization 25.9584149
augmentation part 200.1398309 magnetization 18.3284215
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.809800 electrons x Angstroem
Tr[quadrupol] -14393.781725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019185 eV
added-field ion interaction 40.942184 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67864E+00 rms(broyden)= 0.67863E+00
rms(prec ) = 0.79786E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8597
4.5762 2.4689 1.4372 1.4372 0.6814 0.6814 0.6846 0.6846 0.5542 0.3768
0.3768 0.1239 0.3018 0.2584 0.2337 0.2230 0.1858 0.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.57520862
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -400001.90690403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.06686157
PAW double counting = 61837.71441312 -60214.83574254
entropy T*S EENTRO = -0.02569751
eigenvalues EBANDS = -2583.55503417
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.14017294 eV
energy without entropy = -408.11447543 energy(sigma->0) = -408.13160710
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11597
total energy-change (2. order) :-0.1377634E+01 (-0.5070258E-01)
number of electron 674.0000008 magnetization 25.5051988
augmentation part 200.0367805 magnetization 19.3288570
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.703120 electrons x Angstroem
Tr[quadrupol] -14396.345859
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014463 eV
added-field ion interaction 60.722766 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63766E+00 rms(broyden)= 0.63765E+00
rms(prec ) = 0.74001E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8212
4.5289 2.4175 1.4228 1.4228 0.6799 0.6799 0.6903 0.6903 0.5647 0.3767
0.3767 0.1239 0.3059 0.2642 0.2463 0.2294 0.1856 0.1928 0.2044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1414.36051257
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -400028.20138003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.03658375
PAW double counting = 61756.65686526 -60133.38255890
entropy T*S EENTRO = -0.02410614
eigenvalues EBANDS = -2577.79044526
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.51780675 eV
energy without entropy = -409.49370061 energy(sigma->0) = -409.50977137
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10610
total energy-change (2. order) :-0.1808877E+00 (-0.3298464E-02)
number of electron 674.0000008 magnetization 25.7289085
augmentation part 200.0258936 magnetization 19.7592950
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.707870 electrons x Angstroem
Tr[quadrupol] -14397.322678
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014659 eV
added-field ion interaction 73.805121 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60498E+00 rms(broyden)= 0.60498E+00
rms(prec ) = 0.69262E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8087
4.5275 2.3937 1.4155 1.4155 0.6261 0.6807 0.6807 0.6971 0.6971 0.5835
0.3766 0.3766 0.1239 0.3062 0.2769 0.2490 0.2298 0.1856 0.1927 0.1398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1427.44267156
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -400032.88417296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.86993817
PAW double counting = 61744.63302458 -60121.31146550
entropy T*S EENTRO = -0.02467581
eigenvalues EBANDS = -2586.25073649
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.69869446 eV
energy without entropy = -409.67401865 energy(sigma->0) = -409.69046919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10606
total energy-change (2. order) : 0.4056106E-01 (-0.5957699E-03)
number of electron 674.0000008 magnetization 27.0288485
augmentation part 200.0284391 magnetization 20.9360623
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.738093 electrons x Angstroem
Tr[quadrupol] -14397.516773
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015938 eV
added-field ion interaction 83.562785 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58886E+00 rms(broyden)= 0.58886E+00
rms(prec ) = 0.66786E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8291
4.5150 2.3661 1.5320 1.3944 1.3944 0.6823 0.6823 0.7178 0.7178 0.5931
0.3773 0.3773 0.1239 0.2989 0.2805 0.2805 0.2574 0.2325 0.2106 0.1855
0.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1437.19905719
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -400030.94038208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.88388798
PAW double counting = 61749.47120265 -60126.15898008
entropy T*S EENTRO = -0.02557963
eigenvalues EBANDS = -2597.91406144
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.65813339 eV
energy without entropy = -409.63255377 energy(sigma->0) = -409.64960685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11536
total energy-change (2. order) : 0.4300682E+00 (-0.3911131E-02)
number of electron 674.0000008 magnetization 29.6244827
augmentation part 200.0552032 magnetization 22.8179024
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.746628 electrons x Angstroem
Tr[quadrupol] -14395.532977
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016308 eV
added-field ion interaction 57.797230 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62744E+00 rms(broyden)= 0.62744E+00
rms(prec ) = 0.73570E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9153
4.7562 3.2306 2.3758 1.3873 1.3873 0.6876 0.6876 0.7546 0.7546 0.6029
0.6029 0.3768 0.3768 0.4321 0.1239 0.3016 0.2646 0.2484 0.2309 0.1856
0.1945 0.1746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1411.43313155
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -400017.90292471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.31138281
PAW double counting = 61768.61370643 -60145.30374325
entropy T*S EENTRO = -0.02521416
eigenvalues EBANDS = -2585.18112582
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.22806516 eV
energy without entropy = -409.20285099 energy(sigma->0) = -409.21966043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13718
total energy-change (2. order) : 0.1978836E+00 (-0.8568664E-02)
number of electron 674.0000008 magnetization 34.1654126
augmentation part 200.0834111 magnetization 25.9773185
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.802555 electrons x Angstroem
Tr[quadrupol] -14393.413137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018843 eV
added-field ion interaction 47.759436 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71326E+00 rms(broyden)= 0.71326E+00
rms(prec ) = 0.85931E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0260
5.7794 4.9328 2.4557 1.4022 1.4022 0.8470 0.8470 0.6834 0.6834 0.6310
0.6310 0.5115 0.3764 0.3764 0.1239 0.3155 0.3155 0.2533 0.2451 0.2311
0.1857 0.1946 0.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.39280310
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -399995.72743474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.78476049
PAW double counting = 61771.07058123 -60147.68982206
entropy T*S EENTRO = -0.02271394
eigenvalues EBANDS = -2597.66507762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.03018155 eV
energy without entropy = -409.00746761 energy(sigma->0) = -409.02261024
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14733
total energy-change (2. order) : 0.9879630E+00 (-0.1621893E-01)
number of electron 674.0000008 magnetization 33.4413196
augmentation part 200.0897830 magnetization 23.4977641
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.952472 electrons x Angstroem
Tr[quadrupol] -14391.372772
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026540 eV
added-field ion interaction 48.155450 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70165E+00 rms(broyden)= 0.70164E+00
rms(prec ) = 0.79681E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9606
4.9782 5.0677 2.4392 1.4066 1.4066 0.8432 0.8432 0.6839 0.6839 0.6269
0.6269 0.5136 0.3764 0.3764 0.1239 0.3202 0.3148 0.2537 0.2450 0.2311
0.1857 0.1946 0.1740 0.1394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.78111979
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -399967.72360933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.08279677
PAW double counting = 61791.14983520 -60167.58446106
entropy T*S EENTRO = -0.00679558
eigenvalues EBANDS = -2626.56782631
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.04221851 eV
energy without entropy = -408.03542293 energy(sigma->0) = -408.03995332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10382
total energy-change (2. order) :-0.6040562E+00 (-0.5821962E-03)
number of electron 674.0000008 magnetization 21.7558559
augmentation part 200.0841330 magnetization 11.9945769
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.910020 electrons x Angstroem
Tr[quadrupol] -14391.564647
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024227 eV
added-field ion interaction 43.293964 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70146E+00 rms(broyden)= 0.70146E+00
rms(prec ) = 0.80717E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0019
7.9861 2.3502 1.8587 1.8587 1.4763 1.4763 0.8991 0.8991 0.6819 0.6819
0.6377 0.5933 0.5933 0.3763 0.3763 0.3556 0.1239 0.3084 0.2584 0.2495
0.2313 0.2208 0.1856 0.1943 0.1737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.92194688
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -399973.10899763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.46783823
PAW double counting = 61784.51566342 -60160.94543699
entropy T*S EENTRO = -0.00751703
eigenvalues EBANDS = -2616.31649357
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.64627469 eV
energy without entropy = -408.63875766 energy(sigma->0) = -408.64376901
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17505
total energy-change (2. order) :-0.3322256E+01 (-0.1497109E+00)
number of electron 674.0000008 magnetization 12.3480262
augmentation part 199.9434553 magnetization 7.6104825
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.441199 electrons x Angstroem
Tr[quadrupol] -14399.522719
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005695 eV
added-field ion interaction 35.469997 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62686E+00 rms(broyden)= 0.62682E+00
rms(prec ) = 0.64601E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1363
11.1125 2.2708 2.2708 2.3101 1.5233 1.5233 0.9658 0.9658 0.6814 0.6814
0.6542 0.6542 0.4571 0.4571 0.3765 0.3765 0.3552 0.1239 0.3034 0.2547
0.2465 0.2307 0.1741 0.1857 0.1962 0.1927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.11651236
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -400088.55842749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.11604726
PAW double counting = 61663.18119719 -60039.63102267
entropy T*S EENTRO = -0.02559532
eigenvalues EBANDS = -2492.99396431
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.96853097 eV
energy without entropy = -411.94293565 energy(sigma->0) = -411.95999920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17044
total energy-change (2. order) :-0.2602026E+01 (-0.6572387E-01)
number of electron 674.0000008 magnetization 5.4746946
augmentation part 199.8680846 magnetization 3.6649791
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.107365 electrons x Angstroem
Tr[quadrupol] -14405.302037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000337 eV
added-field ion interaction -5.428182 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51313E+00 rms(broyden)= 0.51310E+00
rms(prec ) = 0.53498E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1755
12.8738 2.3235 2.3235 2.2678 1.5648 1.5648 0.9631 0.9631 0.6813 0.6813
0.6528 0.6528 0.4557 0.4557 0.3768 0.3768 0.3754 0.1239 0.2946 0.2946
0.2538 0.2374 0.2318 0.1737 0.1856 0.1962 0.1935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.22369068
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -400189.20601487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.74014038
PAW double counting = 61581.66484350 -59958.13330806
entropy T*S EENTRO = 0.01385094
eigenvalues EBANDS = -2351.70048115
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.57055658 eV
energy without entropy = -414.58440752 energy(sigma->0) = -414.57517356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16060
total energy-change (2. order) :-0.1192272E+01 (-0.2680150E-01)
number of electron 674.0000008 magnetization 5.1657554
augmentation part 199.8516472 magnetization 4.3459931
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.425075 electrons x Angstroem
Tr[quadrupol] -14409.369563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005286 eV
added-field ion interaction -31.637215 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41235E+00 rms(broyden)= 0.41234E+00
rms(prec ) = 0.46965E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1494
13.0728 2.3253 2.3253 2.2360 1.5737 1.5737 0.9335 0.9335 0.6810 0.6810
0.6471 0.6471 0.4787 0.3768 0.3768 0.3446 0.3446 0.3654 0.3654 0.1239
0.2981 0.2548 0.2479 0.2307 0.1739 0.1857 0.1958 0.1914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.00970856
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -400254.28039727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.69003341
PAW double counting = 61545.64716187 -59922.32845194
entropy T*S EENTRO = 0.00802214
eigenvalues EBANDS = -2260.33562715
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.76282837 eV
energy without entropy = -415.77085051 energy(sigma->0) = -415.76550242
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11277
total energy-change (2. order) : 0.5285457E-01 (-0.1111032E-02)
number of electron 674.0000008 magnetization 6.0446047
augmentation part 199.8563624 magnetization 5.2993770
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.425585 electrons x Angstroem
Tr[quadrupol] -14409.374262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005299 eV
added-field ion interaction -35.484519 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37407E+00 rms(broyden)= 0.37407E+00
rms(prec ) = 0.43156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1525
13.3552 2.4095 2.4095 2.1840 1.5908 1.5908 0.8839 0.8839 0.6697 0.6697
0.6553 0.6553 0.6212 0.6212 0.5716 0.3765 0.3765 0.4289 0.1239 0.3450
0.3037 0.2552 0.2476 0.2306 0.2221 0.1738 0.1947 0.1857 0.1880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.16239196
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -400254.40207137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.72176321
PAW double counting = 61559.99988244 -59936.82312406
entropy T*S EENTRO = 0.00644955
eigenvalues EBANDS = -2256.20198753
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70997379 eV
energy without entropy = -415.71642334 energy(sigma->0) = -415.71212364
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11700
total energy-change (2. order) :-0.1942607E+00 (-0.1963751E-02)
number of electron 674.0000008 magnetization 4.6531489
augmentation part 199.8745930 magnetization 3.8069434
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.383311 electrons x Angstroem
Tr[quadrupol] -14408.622302
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004298 eV
added-field ion interaction -34.247105 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33915E+00 rms(broyden)= 0.33915E+00
rms(prec ) = 0.38662E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2560
16.1567 2.5296 2.5296 1.9074 1.7586 1.7586 1.0513 1.0513 0.9205 0.9205
0.6825 0.6825 0.6000 0.6000 0.5197 0.5197 0.3764 0.3764 0.1239 0.3603
0.3046 0.3046 0.2541 0.2443 0.2309 0.1857 0.1955 0.1920 0.1739 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.40080591
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -400239.43787015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.45463292
PAW double counting = 61593.41946380 -59970.49976145
entropy T*S EENTRO = 0.00831216
eigenvalues EBANDS = -2272.07653968
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.90423449 eV
energy without entropy = -415.91254665 energy(sigma->0) = -415.90700521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14532
total energy-change (2. order) :-0.4990309E+00 (-0.7406588E-02)
number of electron 674.0000008 magnetization 2.8157731
augmentation part 199.9648749 magnetization 2.1764409
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.479363 electrons x Angstroem
Tr[quadrupol] -14408.994454
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006723 eV
added-field ion interaction -42.828889 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25006E+00 rms(broyden)= 0.25005E+00
rms(prec ) = 0.27996E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3077
18.3411 2.3682 2.3682 2.0293 2.0293 1.5531 1.1755 1.1755 0.9673 0.9673
0.6821 0.6821 0.6100 0.6100 0.5208 0.5208 0.4702 0.3763 0.3763 0.3579
0.1239 0.3029 0.2851 0.2541 0.2447 0.2308 0.1857 0.1955 0.1917 0.1739
0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.81659786
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -400228.03251726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.71487769
PAW double counting = 61640.89390668 -60018.76766425
entropy T*S EENTRO = 0.00545654
eigenvalues EBANDS = -2273.86064468
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40326541 eV
energy without entropy = -416.40872196 energy(sigma->0) = -416.40508426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12850
total energy-change (2. order) :-0.1507662E+00 (-0.3124752E-02)
number of electron 674.0000008 magnetization 1.7941495
augmentation part 200.0025814 magnetization 1.5012362
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.542767 electrons x Angstroem
Tr[quadrupol] -14409.724016
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008618 eV
added-field ion interaction -48.493815 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22218E+00 rms(broyden)= 0.22218E+00
rms(prec ) = 0.26319E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3520
20.1510 2.1871 2.1871 2.2480 2.2480 1.4837 1.3810 1.3810 0.9680 0.9680
0.6822 0.6822 0.6669 0.6669 0.5967 0.5044 0.5044 0.3763 0.3763 0.3654
0.1239 0.3033 0.2925 0.2761 0.2541 0.2435 0.2309 0.1857 0.1953 0.1916
0.1739 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.14977609
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -400230.86143186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.44908287
PAW double counting = 61648.61239142 -60026.80362394
entropy T*S EENTRO = 0.00506608
eigenvalues EBANDS = -2264.93201426
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55403159 eV
energy without entropy = -416.55909767 energy(sigma->0) = -416.55572028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11616
total energy-change (2. order) :-0.1443803E+00 (-0.1496230E-02)
number of electron 674.0000008 magnetization 1.5276792
augmentation part 200.0385618 magnetization 1.4317202
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.541514 electrons x Angstroem
Tr[quadrupol] -14409.832397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008579 eV
added-field ion interaction -46.766185 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20538E+00 rms(broyden)= 0.20538E+00
rms(prec ) = 0.25772E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3556
20.8502 2.1534 2.1534 2.3257 2.3257 1.5663 1.4450 1.4450 0.9604 0.9604
0.6824 0.6824 0.6936 0.6936 0.5652 0.5112 0.5112 0.4710 0.3764 0.3764
0.1239 0.3546 0.3096 0.3096 0.2546 0.2308 0.2454 0.2432 0.1857 0.1954
0.1916 0.1739 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.87744597
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -400219.13495739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.17807840
PAW double counting = 61656.77034277 -60035.17236366
entropy T*S EENTRO = 0.00360515
eigenvalues EBANDS = -2278.04728510
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69841186 eV
energy without entropy = -416.70201701 energy(sigma->0) = -416.69961358
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10740
total energy-change (2. order) :-0.7259681E-01 (-0.6771877E-03)
number of electron 674.0000008 magnetization 1.5020768
augmentation part 200.0608599 magnetization 1.4585838
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.522917 electrons x Angstroem
Tr[quadrupol] -14409.537565
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008000 eV
added-field ion interaction -43.599889 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19341E+00 rms(broyden)= 0.19341E+00
rms(prec ) = 0.24424E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3447
21.1090 2.1520 2.1520 2.3242 2.3242 1.6919 1.4814 1.4814 0.9822 0.9822
0.6828 0.6828 0.7324 0.7324 0.5509 0.5509 0.5464 0.5464 0.3764 0.3764
0.1239 0.3602 0.3372 0.3047 0.2687 0.2535 0.2446 0.2309 0.2248 0.1857
0.1953 0.1915 0.1739 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.04432070
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -400204.85057034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.02536053
PAW double counting = 61657.47256037 -60035.91505713
entropy T*S EENTRO = 0.00310221
eigenvalues EBANDS = -2295.37744701
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77100867 eV
energy without entropy = -416.77411088 energy(sigma->0) = -416.77204274
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10739
total energy-change (2. order) :-0.6563054E-01 (-0.5399109E-03)
number of electron 674.0000008 magnetization 1.5945840
augmentation part 200.0788314 magnetization 1.5480994
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.488299 electrons x Angstroem
Tr[quadrupol] -14408.999315
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006975 eV
added-field ion interaction -39.256606 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17383E+00 rms(broyden)= 0.17383E+00
rms(prec ) = 0.21720E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3380
21.3291 2.3413 2.3413 2.1497 2.1497 1.9423 1.4753 1.4753 1.0472 1.0472
0.8033 0.8033 0.6828 0.6828 0.5634 0.5634 0.5569 0.5569 0.3764 0.3764
0.4148 0.3584 0.1239 0.3014 0.2943 0.2541 0.2308 0.2505 0.2428 0.1857
0.1953 0.1917 0.1738 0.1681 0.1792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.38862806
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -400187.31521543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.88509108
PAW double counting = 61656.33754591 -60034.77429087
entropy T*S EENTRO = 0.00308514
eigenvalues EBANDS = -2317.18820511
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83663921 eV
energy without entropy = -416.83972436 energy(sigma->0) = -416.83766759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11753
total energy-change (2. order) :-0.1284950E+00 (-0.1003867E-02)
number of electron 674.0000008 magnetization 1.6484675
augmentation part 200.1055589 magnetization 1.5614541
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.416270 electrons x Angstroem
Tr[quadrupol] -14408.270483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005069 eV
added-field ion interaction -23.529927 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13186E+00 rms(broyden)= 0.13185E+00
rms(prec ) = 0.16076E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3446
21.6505 2.1588 2.1588 2.4683 2.4683 2.3289 1.4370 1.4370 1.1109 1.1109
0.8432 0.8432 0.6824 0.6824 0.6244 0.6244 0.5186 0.5186 0.5201 0.3764
0.3764 0.1239 0.3622 0.3273 0.3013 0.3013 0.2540 0.2308 0.2438 0.2401
0.1857 0.1954 0.1916 0.1739 0.1684 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.11721325
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -400156.37892342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63749479
PAW double counting = 61656.96182727 -60035.38886657
entropy T*S EENTRO = 0.00258511
eigenvalues EBANDS = -2363.74318667
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96513424 eV
energy without entropy = -416.96771934 energy(sigma->0) = -416.96599594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11707
total energy-change (2. order) :-0.1627975E+00 (-0.8740533E-03)
number of electron 674.0000008 magnetization 1.6565032
augmentation part 200.1267335 magnetization 1.5236541
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.325579 electrons x Angstroem
Tr[quadrupol] -14406.934146
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003101 eV
added-field ion interaction -20.346397 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10680E+00 rms(broyden)= 0.10680E+00
rms(prec ) = 0.12891E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3445
21.8782 2.5594 2.5594 2.5670 2.1714 2.1714 1.4588 1.4588 1.1430 1.1430
0.8620 0.8620 0.6823 0.6823 0.6546 0.6546 0.5281 0.5281 0.4973 0.4973
0.3764 0.3764 0.3582 0.1239 0.3186 0.3023 0.2833 0.2538 0.2308 0.2437
0.2402 0.1857 0.1954 0.1916 0.1739 0.1683 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.30271182
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -400124.57313861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37015442
PAW double counting = 61660.61991479 -60039.04177803
entropy T*S EENTRO = 0.00207620
eigenvalues EBANDS = -2398.63459432
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12793173 eV
energy without entropy = -417.13000793 energy(sigma->0) = -417.12862379
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11405
total energy-change (2. order) :-0.1132768E+00 (-0.6824476E-03)
number of electron 674.0000008 magnetization 1.6380876
augmentation part 200.1457535 magnetization 1.4612196
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.234738 electrons x Angstroem
Tr[quadrupol] -14405.697982
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001612 eV
added-field ion interaction -13.969070 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81089E-01 rms(broyden)= 0.81087E-01
rms(prec ) = 0.95585E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3524
21.9964 2.7346 2.7346 2.7396 2.1766 2.1766 1.4408 1.4408 1.2596 1.2596
0.9032 0.9032 0.6825 0.6825 0.7439 0.7439 0.5905 0.5905 0.5325 0.5325
0.3764 0.3764 0.3753 0.1239 0.3495 0.3037 0.2987 0.2761 0.2538 0.2308
0.2436 0.2382 0.1857 0.1954 0.1916 0.1739 0.1683 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.68152783
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -400094.30149760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16090004
PAW double counting = 61667.62652939 -60046.08248171
entropy T*S EENTRO = 0.00210130
eigenvalues EBANDS = -2435.15500977
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24120853 eV
energy without entropy = -417.24330982 energy(sigma->0) = -417.24190896
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11587
total energy-change (2. order) :-0.1276739E+00 (-0.6635201E-03)
number of electron 674.0000008 magnetization 1.4108615
augmentation part 200.1688990 magnetization 1.1866862
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.140976 electrons x Angstroem
Tr[quadrupol] -14404.277461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000581 eV
added-field ion interaction -7.548116 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59957E-01 rms(broyden)= 0.59954E-01
rms(prec ) = 0.63524E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3505
22.1157 3.0202 3.0202 2.6040 2.1863 2.1863 1.5090 1.5090 1.2956 1.2956
0.8592 0.8592 0.8314 0.8314 0.6825 0.6825 0.6145 0.6145 0.5275 0.5275
0.3764 0.3764 0.4216 0.1239 0.3411 0.3411 0.3016 0.3016 0.2673 0.2538
0.2443 0.2308 0.2378 0.1857 0.1954 0.1916 0.1739 0.1683 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.10351201
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -400061.79843260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93460020
PAW double counting = 61676.71558956 -60055.24354451
entropy T*S EENTRO = 0.00189476
eigenvalues EBANDS = -2473.90922381
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36888239 eV
energy without entropy = -417.37077715 energy(sigma->0) = -417.36951397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11489
total energy-change (2. order) :-0.6546289E-01 (-0.5587498E-03)
number of electron 674.0000008 magnetization 0.9332415
augmentation part 200.1867002 magnetization 0.7098331
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.052023 electrons x Angstroem
Tr[quadrupol] -14402.971104
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000079 eV
added-field ion interaction -1.543684 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50013E-01 rms(broyden)= 0.50010E-01
rms(prec ) = 0.50988E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3780
22.3283 4.0105 3.3038 2.1992 2.1992 2.1027 1.8337 1.8337 1.3377 1.3377
0.9079 0.9079 0.8367 0.8367 0.6824 0.6824 0.6683 0.6683 0.5749 0.5272
0.5272 0.3764 0.3764 0.1239 0.3722 0.3589 0.3131 0.3010 0.2885 0.2538
0.2583 0.2437 0.2308 0.2374 0.1857 0.1954 0.1916 0.1739 0.1683 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.10844609
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -400031.44677866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78615161
PAW double counting = 61685.70521040 -60064.30719076
entropy T*S EENTRO = 0.00184100
eigenvalues EBANDS = -2510.10874695
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43434527 eV
energy without entropy = -417.43618627 energy(sigma->0) = -417.43495894
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11783
total energy-change (2. order) :-0.6379478E-04 (-0.6488936E-03)
number of electron 674.0000008 magnetization 0.5874761
augmentation part 200.2012463 magnetization 0.4238922
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.018180 electrons x Angstroem
Tr[quadrupol] -14401.405273
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 0.485202 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50179E-01 rms(broyden)= 0.50177E-01
rms(prec ) = 0.56105E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3996
22.5265 5.6017 2.7802 2.2008 2.2008 2.1114 2.1114 1.8596 1.3901 1.3901
0.8588 0.8588 0.9083 0.9083 0.6824 0.6824 0.6892 0.6567 0.6567 0.5285
0.5285 0.4684 0.3764 0.3764 0.1239 0.3700 0.3526 0.3025 0.3025 0.2814
0.2539 0.2496 0.2445 0.2308 0.2375 0.1857 0.1954 0.1916 0.1739 0.1683
0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.13740237
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -399998.97962728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71483970
PAW double counting = 61699.01370533 -60077.71259423
entropy T*S EENTRO = 0.00123913
eigenvalues EBANDS = -2544.43609608
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43440907 eV
energy without entropy = -417.43564820 energy(sigma->0) = -417.43482211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11020
total energy-change (2. order) :-0.4930093E-01 (-0.3016378E-03)
number of electron 674.0000008 magnetization 0.3788965
augmentation part 200.2054597 magnetization 0.2798569
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.054085 electrons x Angstroem
Tr[quadrupol] -14400.661894
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000086 eV
added-field ion interaction 3.864044 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36169E-01 rms(broyden)= 0.36168E-01
rms(prec ) = 0.37990E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4133
22.6403 6.4163 2.5515 2.4547 2.4547 2.2012 2.2012 1.4451 1.4451 1.4772
1.0091 1.0091 0.8726 0.8726 0.9014 0.6825 0.6825 0.6360 0.6360 0.5843
0.5282 0.5282 0.3764 0.3764 0.3876 0.1239 0.3602 0.3328 0.3006 0.3006
0.2784 0.2538 0.2308 0.2457 0.2442 0.2375 0.1857 0.1954 0.1916 0.1739
0.1683 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.51616855
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -399983.33234737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63861332
PAW double counting = 61706.36980042 -60085.11853980
entropy T*S EENTRO = 0.00118128
eigenvalues EBANDS = -2563.38530840
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.48371000 eV
energy without entropy = -417.48489128 energy(sigma->0) = -417.48410376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11236
total energy-change (2. order) :-0.9254858E-01 (-0.3233356E-03)
number of electron 674.0000008 magnetization 0.2904862
augmentation part 200.2055435 magnetization 0.2479330
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.046629 electrons x Angstroem
Tr[quadrupol] -14400.465210
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000064 eV
added-field ion interaction 4.305184 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25606E-01 rms(broyden)= 0.25604E-01
rms(prec ) = 0.27744E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4289
22.6926 7.3413 2.5382 2.5382 2.5213 2.2027 2.2027 1.4556 1.4556 1.4249
1.4249 0.9472 0.9472 0.8718 0.8718 0.6825 0.6825 0.6553 0.6553 0.5899
0.5899 0.5280 0.5280 0.3764 0.3764 0.3776 0.1239 0.3563 0.3174 0.3021
0.2996 0.2736 0.2539 0.2308 0.2443 0.2443 0.2373 0.1857 0.1954 0.1916
0.1739 0.1683 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.95732987
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -399979.13825357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55063333
PAW double counting = 61710.15727440 -60088.93925242
entropy T*S EENTRO = 0.00106044
eigenvalues EBANDS = -2567.99177262
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.57625858 eV
energy without entropy = -417.57731902 energy(sigma->0) = -417.57661206
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11495
total energy-change (2. order) :-0.6090166E-01 (-0.3303455E-03)
number of electron 674.0000008 magnetization 0.2208527
augmentation part 200.2037028 magnetization 0.1949058
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.072552 electrons x Angstroem
Tr[quadrupol] -14400.125490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000154 eV
added-field ion interaction 4.533997 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31895E-01 rms(broyden)= 0.31894E-01
rms(prec ) = 0.42961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4345
22.7900 7.8462 2.6395 2.5110 2.5110 2.2024 2.2024 1.6524 1.6524 1.4101
1.4101 1.0090 1.0090 0.8754 0.8754 0.6824 0.6824 0.6800 0.6800 0.6386
0.6386 0.5281 0.5281 0.3764 0.3764 0.4020 0.1239 0.3614 0.3560 0.3115
0.3009 0.2957 0.2706 0.2538 0.2308 0.2437 0.2437 0.2375 0.1857 0.1954
0.1916 0.1739 0.1683 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.18605268
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -399973.86003193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49567210
PAW double counting = 61711.06497935 -60089.84587262
entropy T*S EENTRO = 0.00116991
eigenvalues EBANDS = -2573.50585173
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63716024 eV
energy without entropy = -417.63833015 energy(sigma->0) = -417.63755021
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11534
total energy-change (2. order) :-0.4846432E-01 (-0.2701700E-03)
number of electron 674.0000008 magnetization 0.0452612
augmentation part 200.2016966 magnetization 0.0216065
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.072849 electrons x Angstroem
Tr[quadrupol] -14399.729952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000155 eV
added-field ion interaction 3.465777 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20418E-01 rms(broyden)= 0.20416E-01
rms(prec ) = 0.22326E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4599
23.2341 7.6811 2.8478 2.1885 2.1885 2.0980 1.7729 1.7729 1.2839 1.2839
0.8246 0.8246 0.8647 0.8647 0.6347 0.6347 0.5204 0.5204 0.5596 0.5145
0.5145 0.3911 0.1279 0.3671 0.3498 0.3234 0.3013 0.2921 0.2921 0.1656
0.1683 0.1794 0.1870 0.2008 0.1930 0.2686 0.2312 0.2485 0.2436 0.2377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.11783154
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -399968.22871834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44973402
PAW double counting = 61711.06558272 -60089.83954314
entropy T*S EENTRO = 0.00083793
eigenvalues EBANDS = -2578.07807128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68562456 eV
energy without entropy = -417.68646249 energy(sigma->0) = -417.68590387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11576
total energy-change (2. order) :-0.1843118E-01 (-0.2072213E-03)
number of electron 674.0000008 magnetization 0.0979767
augmentation part 200.1891711 magnetization 0.1136934
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.035717 electrons x Angstroem
Tr[quadrupol] -14399.985787
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction 1.486077 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13971E-01 rms(broyden)= 0.13969E-01
rms(prec ) = 0.15702E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4504
23.1100 8.3633 2.8420 2.1874 2.1874 1.9752 1.9752 1.9406 1.2243 1.2243
0.8259 0.8259 0.8537 0.8537 0.6326 0.6326 0.5038 0.5038 0.5431 0.5431
0.5695 0.4230 0.1303 0.3712 0.3548 0.3227 0.3227 0.1656 0.1683 0.1796
0.1872 0.2015 0.1923 0.3090 0.3017 0.2853 0.2715 0.2312 0.2494 0.2438
0.2378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.13824919
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -399976.22894586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46755475
PAW double counting = 61702.30786870 -60080.99724395
entropy T*S EENTRO = 0.00105838
eigenvalues EBANDS = -2568.21931894
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70405574 eV
energy without entropy = -417.70511412 energy(sigma->0) = -417.70440853
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10622
total energy-change (2. order) :-0.2297428E-01 (-0.4269232E-04)
number of electron 674.0000008 magnetization 0.0705960
augmentation part 200.1866811 magnetization 0.0740854
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.037084 electrons x Angstroem
Tr[quadrupol] -14399.857917
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction 1.432317 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12367E-01 rms(broyden)= 0.12366E-01
rms(prec ) = 0.14950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4680
23.1006 9.3027 2.8595 2.2065 2.2065 2.1881 2.1881 1.6025 1.2355 1.2355
1.0424 0.8297 0.8297 0.8764 0.8764 0.5309 0.5309 0.6040 0.6040 0.6162
0.5616 0.5616 0.3988 0.1322 0.3621 0.3621 0.3228 0.1656 0.1683 0.1795
0.1872 0.2018 0.1921 0.3110 0.3016 0.2865 0.2750 0.2312 0.2588 0.2499
0.2377 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.08448624
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -399974.38466449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44779909
PAW double counting = 61702.34472041 -60081.01736650
entropy T*S EENTRO = 0.00101545
eigenvalues EBANDS = -2570.02974223
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72703002 eV
energy without entropy = -417.72804548 energy(sigma->0) = -417.72736851
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11304
total energy-change (2. order) :-0.3788579E-01 (-0.7223114E-04)
number of electron 674.0000008 magnetization -0.0291033
augmentation part 200.1824875 magnetization -0.0250252
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.029391 electrons x Angstroem
Tr[quadrupol] -14399.830714
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction 1.135185 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99542E-02 rms(broyden)= 0.99539E-02
rms(prec ) = 0.12125E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4756
23.2758 9.9724 2.8678 2.1710 2.1710 2.2655 2.2655 1.4462 1.4462 1.3181
1.3181 0.8283 0.8283 0.8457 0.8457 0.6537 0.6537 0.6381 0.5388 0.5388
0.5377 0.5377 0.4660 0.1267 0.3795 0.3664 0.3454 0.3239 0.3054 0.2968
0.2968 0.1656 0.1683 0.1792 0.1869 0.2006 0.1922 0.2731 0.2312 0.2542
0.2491 0.2436 0.2377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.78736973
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -399974.75049812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41738360
PAW double counting = 61701.80276301 -60080.46016471
entropy T*S EENTRO = 0.00104369
eigenvalues EBANDS = -2569.38953501
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76491581 eV
energy without entropy = -417.76595950 energy(sigma->0) = -417.76526371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10959
total energy-change (2. order) :-0.3299939E-01 (-0.3761957E-04)
number of electron 674.0000008 magnetization -0.0758777
augmentation part 200.1821780 magnetization -0.0566245
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.024484 electrons x Angstroem
Tr[quadrupol] -14399.867297
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000018 eV
added-field ion interaction 1.749196 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72292E-02 rms(broyden)= 0.72287E-02
rms(prec ) = 0.79104E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4808
23.3371 10.5282 2.8443 2.1722 2.1722 2.3491 2.3491 1.5855 1.5855 1.2226
1.2226 0.9586 0.9586 0.8200 0.8200 0.8253 0.6570 0.6570 0.5346 0.5346
0.5857 0.5857 0.4841 0.1168 0.3948 0.3720 0.3652 0.3424 0.1656 0.1684
0.1792 0.1868 0.1996 0.1920 0.3165 0.2939 0.2939 0.2970 0.2720 0.2313
0.2376 0.2436 0.2492 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.40138807
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -399975.60688209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38578167
PAW double counting = 61700.78940063 -60079.45011243
entropy T*S EENTRO = 0.00112483
eigenvalues EBANDS = -2569.14533788
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79791520 eV
energy without entropy = -417.79904004 energy(sigma->0) = -417.79829015
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11028
total energy-change (2. order) :-0.3141401E-01 (-0.3026768E-04)
number of electron 674.0000008 magnetization -0.0702871
augmentation part 200.1841561 magnetization -0.0439771
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.008285 electrons x Angstroem
Tr[quadrupol] -14399.868004
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.468290 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14295E-01 rms(broyden)= 0.14295E-01
rms(prec ) = 0.20710E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3999
20.2754 8.1643 2.4141 2.4141 2.3777 2.3777 2.1373 1.1258 1.1258 1.1482
1.1482 0.7762 0.7762 0.8125 0.6702 0.6702 0.5351 0.5351 0.5860 0.5860
0.5516 0.0622 0.3975 0.3745 0.3605 0.1655 0.1786 0.1683 0.1919 0.1966
0.2087 0.3311 0.3112 0.2944 0.2944 0.2760 0.2382 0.2433 0.2475 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.12049734
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -399976.18668234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35162003
PAW double counting = 61699.54275955 -60078.21567181
entropy T*S EENTRO = 0.00113167
eigenvalues EBANDS = -2567.26970566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82932921 eV
energy without entropy = -417.83046088 energy(sigma->0) = -417.82970643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9975
total energy-change (2. order) :-0.1115731E-01 (-0.1185133E-04)
number of electron 674.0000008 magnetization 0.0126058
augmentation part 200.1852352 magnetization 0.0346817
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.000942 electrons x Angstroem
Tr[quadrupol] -14399.908446
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.047634 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14540E-01 rms(broyden)= 0.14540E-01
rms(prec ) = 0.21098E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4051
19.9522 8.7358 2.4820 2.4820 2.4467 2.4467 2.1054 1.7195 1.2349 1.2349
0.7872 0.7872 0.8927 0.8927 0.7288 0.6791 0.5415 0.5415 0.5930 0.5930
0.5425 0.0635 0.4217 0.3990 0.3751 0.1655 0.1683 0.1782 0.1919 0.1966
0.2097 0.3413 0.3273 0.3074 0.2946 0.2946 0.2768 0.2381 0.2496 0.2466
0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.69984378
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -399977.34964299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33973605
PAW double counting = 61699.40223678 -60078.08628438
entropy T*S EENTRO = 0.00109044
eigenvalues EBANDS = -2565.67418820
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84048652 eV
energy without entropy = -417.84157696 energy(sigma->0) = -417.84085000
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11469
total energy-change (2. order) :-0.1584477E-01 (-0.2549586E-04)
number of electron 674.0000008 magnetization -0.0120624
augmentation part 200.1842219 magnetization -0.0072235
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.003448 electrons x Angstroem
Tr[quadrupol] -14399.945603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.236070 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52251E-02 rms(broyden)= 0.52242E-02
rms(prec ) = 0.68689E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4202
19.9360 9.6908 2.4222 2.4222 2.6067 2.6067 2.1851 1.8652 1.2849 1.2849
0.9308 0.9308 0.7451 0.7451 0.7341 0.6335 0.6335 0.6433 0.6433 0.5274
0.5274 0.5646 0.0539 0.3865 0.3865 0.3704 0.3408 0.1655 0.1684 0.1769
0.1921 0.1965 0.2098 0.3170 0.3009 0.2949 0.2741 0.2741 0.2381 0.2491
0.2463 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.41613895
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -399978.71650067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32723265
PAW double counting = 61699.35299969 -60078.03501868
entropy T*S EENTRO = 0.00116159
eigenvalues EBANDS = -2564.02906683
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85633129 eV
energy without entropy = -417.85749288 energy(sigma->0) = -417.85671849
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9294
total energy-change (2. order) :-0.4231484E-02 (-0.8189418E-05)
number of electron 674.0000008 magnetization -0.0260899
augmentation part 200.1836286 magnetization -0.0184415
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.012244 electrons x Angstroem
Tr[quadrupol] -14400.022977
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.838209 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29548E-02 rms(broyden)= 0.29542E-02
rms(prec ) = 0.33929E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4254
19.9339 10.2686 2.4345 2.4345 2.6822 2.6822 2.2897 1.9435 1.2661 1.2661
1.0044 1.0044 0.7931 0.7931 0.7352 0.7352 0.6490 0.6185 0.6185 0.5398
0.5398 0.5525 0.0429 0.4529 0.3980 0.3715 0.3635 0.1655 0.1685 0.1756
0.1922 0.1958 0.2091 0.3350 0.3173 0.3046 0.2939 0.2381 0.2432 0.2461
0.2479 0.2738 0.2738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.81399606
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -399980.55530469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32584509
PAW double counting = 61699.06804269 -60077.75292717
entropy T*S EENTRO = 0.00117909
eigenvalues EBANDS = -2561.58811585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86056277 eV
energy without entropy = -417.86174187 energy(sigma->0) = -417.86095581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8194
total energy-change (2. order) :-0.1662037E-02 (-0.4475284E-05)
number of electron 674.0000008 magnetization 0.0057188
augmentation part 200.1834058 magnetization 0.0137419
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.020205 electrons x Angstroem
Tr[quadrupol] -14400.108434
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction -0.780402 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34537E-02 rms(broyden)= 0.34534E-02
rms(prec ) = 0.49635E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4369
19.8657 10.9364 3.1788 2.3639 2.3639 2.4675 2.4675 2.0319 1.2547 1.2547
1.3168 0.8140 0.8140 0.9701 0.7953 0.7724 0.6223 0.6223 0.6237 0.6237
0.5441 0.5441 0.5585 0.0519 0.3942 0.3942 0.3728 0.3499 0.1655 0.1685
0.1763 0.1927 0.1955 0.2086 0.3163 0.3163 0.3008 0.2938 0.2742 0.2717
0.2380 0.2431 0.2457 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.87179598
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -399981.86765927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32569121
PAW double counting = 61698.53663883 -60077.22139962
entropy T*S EENTRO = 0.00117600
eigenvalues EBANDS = -2560.33518994
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86222481 eV
energy without entropy = -417.86340081 energy(sigma->0) = -417.86261681
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8260
total energy-change (2. order) :-0.1586976E-02 (-0.5581294E-05)
number of electron 674.0000008 magnetization 0.0097600
augmentation part 200.1832662 magnetization 0.0098996
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.022722 electrons x Angstroem
Tr[quadrupol] -14400.172345
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction -0.674226 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14131E-02 rms(broyden)= 0.14123E-02
rms(prec ) = 0.15147E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2674
11.8999 11.3402 2.6839 2.4868 2.0305 2.0305 1.8167 1.6587 1.2240 1.2240
0.9651 0.9025 0.7754 0.7754 0.6496 0.6496 0.5309 0.5309 0.5738 0.5738
0.0337 0.5094 0.4024 0.3914 0.3581 0.3452 0.1655 0.1685 0.1753 0.1996
0.1929 0.3147 0.3008 0.2989 0.2726 0.2726 0.2355 0.2485 0.2458 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.97796851
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -399983.00280303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32600579
PAW double counting = 61698.09608403 -60076.77661286
entropy T*S EENTRO = 0.00120049
eigenvalues EBANDS = -2559.31237672
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86381179 eV
energy without entropy = -417.86501227 energy(sigma->0) = -417.86421195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6907
total energy-change (2. order) :-0.4226397E-03 (-0.1368194E-05)
number of electron 674.0000008 magnetization 0.0044324
augmentation part 200.1830176 magnetization 0.0033491
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.023161 electrons x Angstroem
Tr[quadrupol] -14400.188831
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction -0.618152 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14721E-02 rms(broyden)= 0.14718E-02
rms(prec ) = 0.17780E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2700
11.9361 11.3801 3.1671 2.4429 2.0306 2.0306 1.8574 1.8574 1.2742 1.2742
0.9220 0.9220 0.7590 0.7590 0.7936 0.0342 0.5428 0.5428 0.6190 0.6483
0.5656 0.5090 0.4005 0.4005 0.3630 0.3630 0.3437 0.1655 0.1685 0.1753
0.2003 0.1929 0.3148 0.3029 0.2948 0.2734 0.2714 0.2353 0.2486 0.2458
0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.03404199
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -399983.30338349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32624012
PAW double counting = 61698.15058919 -60076.83005665
entropy T*S EENTRO = 0.00119312
eigenvalues EBANDS = -2559.06958070
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86423443 eV
energy without entropy = -417.86542755 energy(sigma->0) = -417.86463213
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6432
total energy-change (2. order) :-0.3268427E-03 (-0.8381597E-06)
number of electron 674.0000008 magnetization 0.0046926
augmentation part 200.1831237 magnetization 0.0044214
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.024639 electrons x Angstroem
Tr[quadrupol] -14400.218353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000018 eV
added-field ion interaction -0.657591 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95480E-03 rms(broyden)= 0.95435E-03
rms(prec ) = 0.12379E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2785
11.8248 11.6445 3.5122 2.4496 2.0066 2.0066 1.9340 1.9340 1.4440 1.4440
0.9634 0.9634 0.8317 0.7388 0.7388 0.6996 0.6338 0.6338 0.5427 0.5427
0.0381 0.5264 0.5264 0.4054 0.3894 0.3603 0.3478 0.1655 0.1685 0.1753
0.1990 0.1929 0.3178 0.3092 0.2968 0.2328 0.2428 0.2487 0.2458 0.2718
0.2718 0.2756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.99460143
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -399983.83938975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32648383
PAW double counting = 61698.13842262 -60076.81817047
entropy T*S EENTRO = 0.00119575
eigenvalues EBANDS = -2558.49442669
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86456127 eV
energy without entropy = -417.86575702 energy(sigma->0) = -417.86495985
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5646
total energy-change (2. order) :-0.2159332E-03 (-0.5807365E-06)
number of electron 674.0000008 magnetization -0.0016179
augmentation part 200.1831190 magnetization -0.0023916
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.025673 electrons x Angstroem
Tr[quadrupol] -14400.232990
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction -0.761799 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62178E-03 rms(broyden)= 0.62106E-03
rms(prec ) = 0.70744E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2820
12.5959 11.1827 3.6297 2.5076 2.0478 2.0478 2.1023 2.1023 1.3335 1.3335
1.1460 1.0241 0.8306 0.8306 0.7260 0.7260 0.0372 0.6704 0.5565 0.5565
0.6074 0.5467 0.5467 0.4148 0.3899 0.3701 0.3554 0.1655 0.1686 0.1736
0.1969 0.1931 0.3158 0.3133 0.2958 0.2958 0.2325 0.2426 0.2485 0.2459
0.2716 0.2716 0.2757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.89039095
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -399984.17648483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32669008
PAW double counting = 61698.12337610 -60076.80242840
entropy T*S EENTRO = 0.00119384
eigenvalues EBANDS = -2558.05423693
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86477720 eV
energy without entropy = -417.86597104 energy(sigma->0) = -417.86517515
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4942
total energy-change (2. order) :-0.2016443E-03 (-0.4152558E-06)
number of electron 674.0000008 magnetization -0.0035818
augmentation part 200.1831301 magnetization -0.0031632
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.026470 electrons x Angstroem
Tr[quadrupol] -14400.242968
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction -0.864420 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46412E-03 rms(broyden)= 0.46323E-03
rms(prec ) = 0.61495E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2878
13.0316 11.0858 3.9920 2.0524 2.0524 2.4587 2.2631 2.0145 1.4088 1.2726
1.2726 1.0412 0.8639 0.8639 0.7222 0.7222 0.7189 0.6659 0.5621 0.5621
0.5740 0.5740 0.0358 0.4894 0.3908 0.3908 0.3641 0.1655 0.1685 0.1740
0.1978 0.1925 0.3483 0.3175 0.2293 0.3096 0.2976 0.2424 0.2483 0.2460
0.2595 0.2715 0.2743 0.2760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.78776946
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -399984.41823347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32666009
PAW double counting = 61698.18882122 -60076.86815691
entropy T*S EENTRO = 0.00119187
eigenvalues EBANDS = -2557.70975310
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86497885 eV
energy without entropy = -417.86617072 energy(sigma->0) = -417.86537614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4314
total energy-change (2. order) :-0.1248926E-03 (-0.2322401E-06)
number of electron 674.0000008 magnetization -0.0028861
augmentation part 200.1831932 magnetization -0.0020381
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.027172 electrons x Angstroem
Tr[quadrupol] -14400.250044
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction -0.968435 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46812E-03 rms(broyden)= 0.46725E-03
rms(prec ) = 0.63036E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2485
11.5200 9.5842 4.2555 2.3288 2.2630 2.2630 1.5152 1.3541 1.3541 0.8994
0.8994 0.8330 0.8330 0.8065 0.6039 0.6039 0.0326 0.6534 0.6534 0.5947
0.5947 0.5342 0.4133 0.3893 0.1655 0.1682 0.1923 0.3634 0.3468 0.2172
0.2273 0.3157 0.3038 0.2990 0.2406 0.2529 0.2461 0.2742 0.2742 0.2718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.68375336
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -399984.61493742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32672987
PAW double counting = 61698.17433856 -60076.85380059
entropy T*S EENTRO = 0.00119264
eigenvalues EBANDS = -2557.40910215
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86510374 eV
energy without entropy = -417.86629638 energy(sigma->0) = -417.86550129
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3967
total energy-change (2. order) :-0.6622089E-04 (-0.1458172E-06)
number of electron 674.0000008 magnetization -0.0015971
augmentation part 200.1831823 magnetization -0.0009106
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.027697 electrons x Angstroem
Tr[quadrupol] -14400.255083
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction -1.069767 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45341E-03 rms(broyden)= 0.45251E-03
rms(prec ) = 0.63023E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2417
11.5023 9.5718 4.4191 2.4519 2.2884 2.2884 1.5921 1.3755 1.3755 0.9024
0.9024 0.9605 0.8088 0.8088 0.0330 0.6145 0.6145 0.6942 0.6187 0.6187
0.5766 0.5766 0.4378 0.3952 0.3858 0.1655 0.1682 0.1923 0.3532 0.2179
0.2268 0.3153 0.3030 0.3030 0.2947 0.2406 0.2525 0.2461 0.2733 0.2733
0.2718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.58242054
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -399984.79167457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32697211
PAW double counting = 61698.18415966 -60076.86356196
entropy T*S EENTRO = 0.00119388
eigenvalues EBANDS = -2557.13140162
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86516996 eV
energy without entropy = -417.86636384 energy(sigma->0) = -417.86556792
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3319
total energy-change (2. order) :-0.3329261E-04 (-0.7801751E-07)
number of electron 674.0000008 magnetization -0.0014054
augmentation part 200.1831652 magnetization -0.0010082
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.028187 electrons x Angstroem
Tr[quadrupol] -14400.254950
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction -1.256873 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34245E-03 rms(broyden)= 0.34126E-03
rms(prec ) = 0.49345E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2465
11.4985 9.5550 4.7357 2.5492 2.2636 2.2636 1.8155 1.5196 1.2453 1.2453
0.8966 0.8966 0.8152 0.8152 0.5562 0.5562 0.7170 0.7170 0.6199 0.6199
0.6526 0.0330 0.5445 0.4214 0.3892 0.3714 0.1654 0.1681 0.1922 0.3447
0.2164 0.2164 0.3177 0.3036 0.3007 0.2846 0.2720 0.2720 0.2405 0.2526
0.2460 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.39531334
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -399984.94951879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32720733
PAW double counting = 61698.19967441 -60076.87917505
entropy T*S EENTRO = 0.00119378
eigenvalues EBANDS = -2556.78662028
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86520325 eV
energy without entropy = -417.86639704 energy(sigma->0) = -417.86560118
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3474
total energy-change (2. order) :-0.2135366E-04 (-0.7549060E-07)
number of electron 674.0000008 magnetization -0.0000928
augmentation part 200.1831643 magnetization 0.0002098
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.028500 electrons x Angstroem
Tr[quadrupol] -14400.254121
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction -1.440891 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21984E-03 rms(broyden)= 0.21798E-03
rms(prec ) = 0.30633E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2633
11.2206 10.3089 4.9437 2.7696 2.2630 2.2630 1.9803 1.5591 1.3314 1.3314
0.8573 0.8573 0.8803 0.8803 0.7470 0.7470 0.5809 0.5809 0.6794 0.6794
0.0344 0.5625 0.5625 0.5197 0.4153 0.3892 0.3599 0.1654 0.1682 0.1916
0.2067 0.3311 0.2181 0.3189 0.3001 0.3024 0.2848 0.2729 0.2717 0.2525
0.2406 0.2440 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.21129463
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -399985.08958619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32740146
PAW double counting = 61698.19181569 -60076.87122909
entropy T*S EENTRO = 0.00119421
eigenvalues EBANDS = -2556.46283732
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86522461 eV
energy without entropy = -417.86641882 energy(sigma->0) = -417.86562268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2782
total energy-change (2. order) :-0.1708623E-04 (-0.3378735E-07)
number of electron 674.0000008 magnetization 0.0004491
augmentation part 200.1831552 magnetization 0.0004940
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.028755 electrons x Angstroem
Tr[quadrupol] -14400.250092
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction -1.625409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10962E-03 rms(broyden)= 0.10585E-03
rms(prec ) = 0.14172E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2766
10.9862 10.9862 4.9907 3.0476 2.3391 2.3391 2.1461 1.5640 1.3240 1.3240
0.8597 0.8597 1.1078 0.8028 0.7881 0.7881 0.5837 0.5837 0.0346 0.6788
0.6359 0.6359 0.5830 0.5830 0.4491 0.3969 0.3860 0.3602 0.1654 0.1682
0.1920 0.2016 0.2170 0.3309 0.3203 0.3020 0.2985 0.2839 0.2727 0.2710
0.2525 0.2402 0.2436 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.02677611
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -399985.17815948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32752535
PAW double counting = 61698.19276509 -60076.87229253
entropy T*S EENTRO = 0.00119444
eigenvalues EBANDS = -2556.18977269
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86524169 eV
energy without entropy = -417.86643614 energy(sigma->0) = -417.86563984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2658
total energy-change (2. order) :-0.1140286E-04 (-0.2177893E-07)
number of electron 674.0000008 magnetization 0.0001416
augmentation part 200.1831544 magnetization 0.0000993
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.028857 electrons x Angstroem
Tr[quadrupol] -14400.247804
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction -1.717259 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67377E-04 rms(broyden)= 0.61062E-04
rms(prec ) = 0.71281E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1745
10.2413 5.8905 4.3109 3.0480 2.4178 2.1710 1.9614 1.5569 1.4929 1.2911
1.0737 0.9141 0.0151 0.7625 0.7625 0.6950 0.6950 0.6560 0.5925 0.5447
0.5447 0.1683 0.1653 0.2014 0.4048 0.3872 0.3615 0.3615 0.3550 0.2289
0.3053 0.2994 0.2994 0.2823 0.2758 0.2611 0.2450 0.2450 0.2482 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.93492685
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -399985.21615550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32756261
PAW double counting = 61698.19192972 -60076.87147229
entropy T*S EENTRO = 0.00119563
eigenvalues EBANDS = -2556.05996213
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86525310 eV
energy without entropy = -417.86644873 energy(sigma->0) = -417.86565164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2453
total energy-change (2. order) :-0.6000402E-05 (-0.1206930E-07)
number of electron 674.0000008 magnetization 0.0001416
augmentation part 200.1831544 magnetization 0.0000993
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.028943 electrons x Angstroem
Tr[quadrupol] -14400.244335
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction -1.808734 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.84345095
Ewald energy TEWEN = 350093.87608869
-Hartree energ DENC = -399985.23005678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32754343
PAW double counting = 61698.17957109 -60076.85908367
entropy T*S EENTRO = 0.00119456
eigenvalues EBANDS = -2555.95460068
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86525910 eV
energy without entropy = -417.86645365 energy(sigma->0) = -417.86565728
--------------------------------------------------------------------------------------------------------
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 -73.8883 2 -73.8838 3 -73.8914 4 -73.8775 5 -73.8922
6 -73.8661 7 -73.8846 8 -73.8913 9 -73.8636 10 -73.8815
11 -73.8791 12 -73.8803 13 -73.8676 14 -73.8739 15 -73.8842
16 -73.8742 17 -74.3974 18 -74.3959 19 -74.4044 20 -74.3908
21 -74.3929 22 -74.3949 23 -74.3948 24 -74.3751 25 -74.4018
26 -74.4074 27 -74.3892 28 -74.3750 29 -74.4119 30 -74.3998
31 -74.3695 32 -74.4063 33 -74.3954 34 -74.3707 35 -74.4120
36 -74.3873 37 -74.3764 38 -74.3868 39 -74.3867 40 -74.3805
41 -74.3922 42 -74.4024 43 -74.4029 44 -74.3878 45 -74.3880
46 -74.3925 47 -74.3911 48 -74.3783 49 -73.9851 50 -73.8470
51 -74.1033 52 -73.8594 53 -73.8768 54 -73.8912 55 -73.8726
56 -73.8992 57 -73.8530 58 -73.8672 59 -73.8832 60 -73.8923
61 -73.9017 62 -73.8802 63 -73.9089 64 -73.8969 65 -40.9027
66 -40.7171 67 -39.9649 68 -40.4473 69 -77.5037 70 -77.0111
71 -76.3196 72 -76.3821 73 -94.6476
E-fermi : -0.2257 XC(G=0): -5.1719 alpha+bet : -5.3865
Fermi energy: -0.2256722692
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1116 1.00000
2 -22.0101 1.00000
3 -21.3790 1.00000
4 -20.6960 1.00000
5 -10.3745 1.00000
6 -9.8248 1.00000
7 -9.6223 1.00000
8 -9.2790 1.00000
9 -8.4708 1.00000
10 -7.9932 1.00000
11 -7.9888 1.00000
12 -7.9851 1.00000
13 -7.9833 1.00000
14 -7.9784 1.00000
15 -7.9762 1.00000
16 -7.3713 1.00000
17 -7.3061 1.00000
18 -7.2012 1.00000
19 -7.0576 1.00000
20 -7.0529 1.00000
21 -7.0509 1.00000
22 -6.9239 1.00000
23 -6.9121 1.00000
24 -6.9101 1.00000
25 -6.9090 1.00000
26 -6.9006 1.00000
27 -6.8966 1.00000
28 -6.8946 1.00000
29 -6.8919 1.00000
30 -6.8906 1.00000
31 -6.5481 1.00000
32 -6.4508 1.00000
33 -6.4473 1.00000
34 -6.4402 1.00000
35 -6.4202 1.00000
36 -6.3485 1.00000
37 -6.1648 1.00000
38 -6.1540 1.00000
39 -6.1513 1.00000
40 -6.1495 1.00000
41 -6.1468 1.00000
42 -6.1443 1.00000
43 -6.1415 1.00000
44 -6.1407 1.00000
45 -6.1391 1.00000
46 -6.1357 1.00000
47 -6.1340 1.00000
48 -6.1324 1.00000
49 -6.1311 1.00000
50 -6.1296 1.00000
51 -6.1285 1.00000
52 -6.0548 1.00000
53 -6.0490 1.00000
54 -6.0486 1.00000
55 -5.9925 1.00000
56 -5.9905 1.00000
57 -5.9810 1.00000
58 -5.9763 1.00000
59 -5.9753 1.00000
60 -5.9711 1.00000
61 -5.8378 1.00000
62 -5.7989 1.00000
63 -5.7922 1.00000
64 -5.7899 1.00000
65 -5.7841 1.00000
66 -5.7825 1.00000
67 -5.6850 1.00000
68 -5.6642 1.00000
69 -5.6598 1.00000
70 -5.6578 1.00000
71 -5.6549 1.00000
72 -5.6538 1.00000
73 -5.5880 1.00000
74 -5.3177 1.00000
75 -5.3122 1.00000
76 -5.3112 1.00000
77 -5.3086 1.00000
78 -5.3072 1.00000
79 -5.3043 1.00000
80 -5.2345 1.00000
81 -5.2216 1.00000
82 -5.2183 1.00000
83 -5.1742 1.00000
84 -5.1520 1.00000
85 -5.1504 1.00000
86 -5.1486 1.00000
87 -5.1445 1.00000
88 -5.1208 1.00000
89 -5.1150 1.00000
90 -5.1147 1.00000
91 -5.1105 1.00000
92 -5.1089 1.00000
93 -5.1024 1.00000
94 -5.0984 1.00000
95 -4.8264 1.00000
96 -4.7277 1.00000
97 -4.7066 1.00000
98 -4.7038 1.00000
99 -4.6974 1.00000
100 -4.6926 1.00000
101 -4.6741 1.00000
102 -4.6525 1.00000
103 -4.6510 1.00000
104 -4.6492 1.00000
105 -4.6462 1.00000
106 -4.6431 1.00000
107 -4.6380 1.00000
108 -4.6354 1.00000
109 -4.6344 1.00000
110 -4.6320 1.00000
111 -4.6263 1.00000
112 -4.6188 1.00000
113 -4.5703 1.00000
114 -4.5149 1.00000
115 -4.5065 1.00000
116 -4.5049 1.00000
117 -4.4994 1.00000
118 -4.4978 1.00000
119 -4.4274 1.00000
120 -4.2826 1.00000
121 -4.2286 1.00000
122 -4.2245 1.00000
123 -4.2197 1.00000
124 -4.2149 1.00000
125 -4.2076 1.00000
126 -4.2058 1.00000
127 -4.2014 1.00000
128 -4.1977 1.00000
129 -4.1485 1.00000
130 -4.1301 1.00000
131 -4.1264 1.00000
132 -4.1154 1.00000
133 -4.0833 1.00000
134 -4.0647 1.00000
135 -4.0576 1.00000
136 -4.0516 1.00000
137 -4.0470 1.00000
138 -4.0440 1.00000
139 -4.0001 1.00000
140 -3.9248 1.00000
141 -3.9159 1.00000
142 -3.9094 1.00000
143 -3.9084 1.00000
144 -3.9048 1.00000
145 -3.8909 1.00000
146 -3.8878 1.00000
147 -3.8863 1.00000
148 -3.8770 1.00000
149 -3.7774 1.00000
150 -3.7761 1.00000
151 -3.6859 1.00000
152 -3.6799 1.00000
153 -3.6774 1.00000
154 -3.6753 1.00000
155 -3.6717 1.00000
156 -3.6593 1.00000
157 -3.6040 1.00000
158 -3.5848 1.00000
159 -3.5776 1.00000
160 -3.5740 1.00000
161 -3.4428 1.00000
162 -3.4299 1.00000
163 -3.4277 1.00000
164 -3.4245 1.00000
165 -3.4239 1.00000
166 -3.4127 1.00000
167 -3.3543 1.00000
168 -3.3438 1.00000
169 -3.3279 1.00000
170 -3.3261 1.00000
171 -3.3170 1.00000
172 -3.3112 1.00000
173 -3.3083 1.00000
174 -3.3046 1.00000
175 -3.2677 1.00000
176 -3.2557 1.00000
177 -3.2487 1.00000
178 -3.2395 1.00000
179 -3.2340 1.00000
180 -3.2321 1.00000
181 -3.2307 1.00000
182 -3.2274 1.00000
183 -3.2271 1.00000
184 -3.2235 1.00000
185 -3.2213 1.00000
186 -3.2201 1.00000
187 -3.2163 1.00000
188 -3.2107 1.00000
189 -3.2077 1.00000
190 -3.2051 1.00000
191 -3.2017 1.00000
192 -3.1952 1.00000
193 -3.1923 1.00000
194 -3.1830 1.00000
195 -3.0975 1.00000
196 -3.0943 1.00000
197 -3.0904 1.00000
198 -3.0862 1.00000
199 -3.0833 1.00000
200 -3.0780 1.00000
201 -3.0462 1.00000
202 -3.0458 1.00000
203 -3.0347 1.00000
204 -3.0295 1.00000
205 -3.0143 1.00000
206 -3.0064 1.00000
207 -2.9934 1.00000
208 -2.9674 1.00000
209 -2.9325 1.00000
210 -2.9311 1.00000
211 -2.9192 1.00000
212 -2.9094 1.00000
213 -2.9038 1.00000
214 -2.8934 1.00000
215 -2.8916 1.00000
216 -2.8827 1.00000
217 -2.7927 1.00000
218 -2.5234 1.00000
219 -2.5195 1.00000
220 -2.5179 1.00000
221 -2.5139 1.00000
222 -2.5085 1.00000
223 -2.5056 1.00000
224 -2.4586 1.00000
225 -2.4561 1.00000
226 -2.4549 1.00000
227 -2.4506 1.00000
228 -2.4487 1.00000
229 -2.4474 1.00000
230 -2.4023 1.00000
231 -2.3997 1.00000
232 -2.3948 1.00000
233 -2.3768 1.00000
234 -2.3360 1.00000
235 -2.3171 1.00000
236 -2.3097 1.00000
237 -2.2548 1.00000
238 -2.2526 1.00000
239 -2.2493 1.00000
240 -2.2431 1.00000
241 -2.2413 1.00000
242 -2.2293 1.00000
243 -2.1663 1.00000
244 -2.1639 1.00000
245 -2.1603 1.00000
246 -2.1566 1.00000
247 -2.1244 1.00000
248 -2.0571 1.00000
249 -1.8849 1.00000
250 -1.8757 1.00000
251 -1.8735 1.00000
252 -1.8546 1.00000
253 -1.8529 1.00000
254 -1.8500 1.00000
255 -1.8071 1.00000
256 -1.8009 1.00000
257 -1.7999 1.00000
258 -1.7837 1.00000
259 -1.7785 1.00000
260 -1.7754 1.00000
261 -1.7720 1.00000
262 -1.7668 1.00000
263 -1.7427 1.00000
264 -1.7418 1.00000
265 -1.7382 1.00000
266 -1.7367 1.00000
267 -1.7327 1.00000
268 -1.7252 1.00000
269 -1.5827 1.00000
270 -1.5759 1.00000
271 -1.5738 1.00000
272 -1.5584 1.00000
273 -1.5509 1.00000
274 -1.5467 1.00000
275 -1.5171 1.00000
276 -1.5124 1.00000
277 -1.4981 1.00000
278 -1.4923 1.00000
279 -1.4824 1.00000
280 -1.4643 1.00000
281 -1.4492 1.00000
282 -1.4418 1.00000
283 -1.4391 1.00000
284 -1.4349 1.00000
285 -1.4187 1.00000
286 -1.4125 1.00000
287 -1.4037 1.00000
288 -1.3019 1.00000
289 -1.2954 1.00000
290 -1.2867 1.00000
291 -1.2804 1.00000
292 -1.2786 1.00000
293 -1.2744 1.00000
294 -1.2633 1.00000
295 -1.1806 1.00000
296 -1.1751 1.00000
297 -1.1675 1.00000
298 -0.9947 1.00000
299 -0.9907 1.00000
300 -0.9557 1.00000
301 -0.7875 1.00000
302 -0.7786 1.00000
303 -0.7651 1.00000
304 -0.7586 1.00000
305 -0.7546 1.00000
306 -0.7518 1.00000
307 -0.7023 1.00000
308 -0.6999 1.00000
309 -0.6648 1.00000
310 -0.5713 1.00000
311 -0.5641 1.00000
312 -0.5619 1.00000
313 -0.5533 1.00000
314 -0.5399 1.00000
315 -0.4951 1.00000
316 -0.4510 1.00000
317 -0.4399 1.00000
318 -0.3931 1.00001
319 -0.3628 1.00036
320 -0.3606 1.00045
321 -0.3549 1.00078
322 -0.2527 0.89162
323 -0.2508 0.87096
324 -0.2059 0.19274
325 -0.2000 0.12248
326 -0.1926 0.05444
327 -0.1874 0.01951
328 -0.1840 0.00206
329 -0.1802 -0.01304
330 -0.1796 -0.01499
331 -0.1766 -0.02305
332 -0.1746 -0.02723
333 -0.1735 -0.02902
334 -0.1675 -0.03483
335 -0.1534 -0.03001
336 -0.1235 -0.00695
337 -0.1220 -0.00627
338 -0.1208 -0.00577
339 0.0142 -0.00000
340 0.0289 -0.00000
341 0.0320 -0.00000
342 0.0381 -0.00000
343 0.0525 -0.00000
344 0.0553 -0.00000
345 0.0562 -0.00000
346 0.0640 -0.00000
347 0.0737 -0.00000
348 0.0741 -0.00000
349 0.0753 -0.00000
350 0.0800 -0.00000
351 0.0832 -0.00000
352 0.0953 -0.00000
353 0.1931 -0.00000
354 0.3458 -0.00000
355 0.3521 -0.00000
356 0.3589 -0.00000
357 0.3819 -0.00000
358 0.3827 -0.00000
359 0.3849 -0.00000
360 0.4663 -0.00000
361 0.7172 -0.00000
362 0.7248 -0.00000
363 0.7602 -0.00000
364 1.2675 0.00000
365 1.8373 0.00000
366 1.8391 0.00000
367 1.8420 0.00000
368 1.8437 0.00000
369 1.8444 0.00000
370 1.8454 0.00000
371 2.1002 0.00000
372 2.1131 0.00000
373 2.1373 0.00000
374 2.1458 0.00000
375 2.1572 0.00000
376 2.1692 0.00000
377 2.1732 0.00000
378 2.1802 0.00000
379 2.3136 0.00000
380 2.3604 0.00000
381 2.3644 0.00000
382 2.3736 0.00000
383 2.3768 0.00000
384 2.3894 0.00000
385 2.4142 0.00000
386 2.5080 0.00000
387 2.5127 0.00000
388 2.5346 0.00000
389 2.8486 0.00000
390 2.8534 0.00000
391 2.8605 0.00000
392 3.4454 0.00000
393 3.4715 0.00000
394 3.4817 0.00000
395 3.4881 0.00000
396 3.5199 0.00000
397 3.5733 0.00000
398 4.2208 0.00000
399 4.3010 0.00000
400 4.3576 0.00000
401 4.4538 0.00000
402 4.4668 0.00000
403 4.5619 0.00000
404 4.7677 0.00000
405 5.1032 0.00000
406 5.2361 0.00000
407 5.2617 0.00000
408 5.3025 0.00000
409 5.3229 0.00000
410 5.3529 0.00000
411 5.4044 0.00000
412 5.4248 0.00000
413 5.4879 0.00000
414 5.5258 0.00000
415 5.6672 0.00000
416 5.7879 0.00000
417 5.8344 0.00000
418 5.8660 0.00000
419 5.8805 0.00000
420 5.9531 0.00000
421 5.9860 0.00000
422 5.9994 0.00000
423 6.1364 0.00000
424 6.2596 0.00000
425 6.3251 0.00000
426 6.3658 0.00000
427 6.4022 0.00000
428 6.4149 0.00000
429 6.4555 0.00000
430 6.5477 0.00000
431 6.6749 0.00000
432 6.7950 0.00000
433 6.8185 0.00000
434 6.8642 0.00000
435 6.8913 0.00000
436 6.9987 0.00000
437 7.0468 0.00000
438 7.0740 0.00000
439 7.0956 0.00000
440 7.1469 0.00000
441 7.1572 0.00000
442 7.1914 0.00000
443 7.2237 0.00000
444 7.2747 0.00000
445 7.3148 0.00000
446 7.3777 0.00000
447 7.4062 0.00000
448 7.4526 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.1115 1.00000
2 -22.0100 1.00000
3 -21.3789 1.00000
4 -20.6960 1.00000
5 -10.3744 1.00000
6 -9.6232 1.00000
7 -9.5803 1.00000
8 -9.2789 1.00000
9 -8.9009 1.00000
10 -8.2917 1.00000
11 -8.2891 1.00000
12 -8.2308 1.00000
13 -7.5965 1.00000
14 -7.4023 1.00000
15 -7.3994 1.00000
16 -7.2739 1.00000
17 -7.2250 1.00000
18 -7.0994 1.00000
19 -7.0749 1.00000
20 -7.0663 1.00000
21 -7.0608 1.00000
22 -7.0433 1.00000
23 -6.8861 1.00000
24 -6.8826 1.00000
25 -6.8278 1.00000
26 -6.7269 1.00000
27 -6.7240 1.00000
28 -6.6944 1.00000
29 -6.6609 1.00000
30 -6.6582 1.00000
31 -6.5907 1.00000
32 -6.5592 1.00000
33 -6.5324 1.00000
34 -6.5111 1.00000
35 -6.4436 1.00000
36 -6.4400 1.00000
37 -6.4327 1.00000
38 -6.4201 1.00000
39 -6.3562 1.00000
40 -6.3321 1.00000
41 -6.3245 1.00000
42 -6.3176 1.00000
43 -6.2971 1.00000
44 -6.2924 1.00000
45 -6.1918 1.00000
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spin component 2
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k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
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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) -37.63923
E6 (eV) : -19.8928
E8 (eV) : -17.7464
% 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 385783.74033385016.08541************ -267.58742 184.77169 156.69240
Hartree395963.54122395344.17718************ -133.08451 140.16567 174.15487
E(xc) -2990.29559 -2990.84335 -3010.15836 -0.53245 0.16038 -0.17727
Local ************************799838.15507 375.78103 -320.23864 -335.76464
n-local 307.40334 307.79518 242.48328 -0.48270 -0.32029 -0.40823
augment 3336.12610 3336.25732 3451.52348 1.00649 -0.52621 0.12964
Kinetic 9848.13408 9852.67535 10179.15568 24.95850 -4.51573 5.90853
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.61528 -39.55038 -26.57651 0.00599 -0.01488 -0.03601
-------------------------------------------------------------------------------------
Total -67.64595 -67.15090 -0.37594 0.06493 -0.51802 0.49928
in kB -35.04446 -34.78799 -0.19476 0.03364 -0.26836 0.25866
external pressure = -23.34 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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0.146E+01 0.986E+00 0.286E+04 -.147E+01 -.982E+00 -.286E+04 0.706E-02 -.424E-02 -.996E+00 0.358E-03 -.173E-03 -.401E-03
0.502E+00 -.107E+01 0.105E+04 -.503E+00 0.106E+01 -.105E+04 0.120E-02 0.128E-01 -.341E+00 0.533E-03 0.151E-03 -.243E-02
-.186E+01 -.351E-01 0.106E+04 0.189E+01 0.419E-01 -.106E+04 -.214E-01 -.230E-02 -.343E+00 0.607E-03 -.316E-03 -.272E-02
-.225E+01 -.215E+01 0.105E+04 0.226E+01 0.215E+01 -.105E+04 -.688E-02 -.534E-02 -.355E+00 0.136E-03 0.471E-03 -.277E-02
0.393E+01 0.206E+00 0.105E+04 -.392E+01 -.219E+00 -.105E+04 0.524E-02 0.430E-02 -.322E+00 0.580E-03 -.432E-03 -.264E-02
0.218E-01 0.188E+01 0.105E+04 -.390E-01 -.187E+01 -.105E+04 0.112E-01 -.103E-01 -.333E+00 0.810E-04 0.892E-03 -.241E-02
0.387E+01 0.391E+01 0.104E+04 -.384E+01 -.387E+01 -.104E+04 -.409E-01 -.201E-01 -.385E+00 0.196E-03 0.188E-03 -.261E-02
0.332E+00 -.875E+00 0.106E+04 -.306E+00 0.914E+00 -.106E+04 -.195E-01 -.372E-01 -.322E+00 0.255E-03 0.816E-03 -.242E-02
0.266E+00 0.999E+00 0.105E+04 -.151E+00 -.940E+00 -.104E+04 -.953E-01 -.463E-01 -.427E+00 0.697E-03 0.489E-05 -.244E-02
-.361E+01 -.556E+00 0.107E+04 0.360E+01 0.569E+00 -.107E+04 0.826E-02 -.348E-02 -.321E+00 -.542E-03 -.546E-03 -.316E-02
-.715E+00 -.462E+01 0.107E+04 0.719E+00 0.458E+01 -.107E+04 0.301E-02 0.406E-01 -.373E+00 -.454E-03 0.478E-04 -.298E-02
0.172E+01 -.725E+00 0.106E+04 -.174E+01 0.708E+00 -.106E+04 0.920E-02 0.129E-01 -.269E+00 -.646E-03 -.685E-03 -.305E-02
0.228E+01 -.273E+01 0.106E+04 -.230E+01 0.268E+01 -.106E+04 0.243E-01 0.361E-01 -.324E+00 -.212E-03 -.253E-03 -.270E-02
-.328E+01 0.242E+01 0.106E+04 0.325E+01 -.240E+01 -.106E+04 0.308E-01 -.177E-01 -.409E+00 -.244E-03 -.387E-03 -.279E-02
-.135E+00 0.126E+01 0.106E+04 0.118E+00 -.124E+01 -.106E+04 0.238E-01 -.812E-02 -.353E+00 -.246E-03 0.178E-03 -.257E-02
-.536E+00 0.428E+01 0.106E+04 0.465E+00 -.427E+01 -.106E+04 0.574E-01 0.771E-03 -.330E+00 -.649E-03 -.254E-03 -.285E-02
-.290E+00 -.179E+01 0.106E+04 0.302E+00 0.181E+01 -.106E+04 -.915E-02 -.171E-01 -.324E+00 -.890E-04 0.116E-03 -.258E-02
0.531E+01 0.145E+02 -.758E+03 -.547E+01 -.145E+02 0.758E+03 0.146E+00 -.818E-01 0.947E-01 -.523E-03 -.541E-03 -.305E-02
0.121E+02 -.106E+02 -.763E+03 -.121E+02 0.105E+02 0.763E+03 0.978E-02 0.925E-01 0.238E+00 -.372E-03 -.398E-03 -.294E-02
0.155E+02 0.954E+01 -.799E+03 -.152E+02 -.938E+01 0.799E+03 -.292E+00 -.158E+00 -.436E-01 0.397E-03 -.181E-03 -.290E-02
0.559E+01 -.520E+01 -.778E+03 -.559E+01 0.519E+01 0.778E+03 -.409E-02 0.126E-01 0.399E+00 0.685E-03 -.145E-03 -.269E-02
-.138E+01 0.147E+02 -.774E+03 0.142E+01 -.147E+02 0.774E+03 -.343E-01 -.124E-01 0.442E+00 -.320E-03 0.115E-03 -.286E-02
-.125E+01 -.157E+01 -.785E+03 0.127E+01 0.158E+01 0.785E+03 -.206E-01 0.361E-03 0.437E+00 0.488E-03 0.665E-03 -.272E-02
0.390E+01 0.106E+02 -.782E+03 -.391E+01 -.106E+02 0.782E+03 0.125E-01 0.272E-01 0.396E+00 0.173E-03 0.670E-03 -.294E-02
0.564E+01 -.584E+01 -.774E+03 -.560E+01 0.585E+01 0.773E+03 -.408E-01 -.895E-02 0.497E+00 -.829E-04 0.741E-04 -.276E-02
-.119E+02 -.808E+01 -.769E+03 0.119E+02 0.806E+01 0.768E+03 0.418E-03 0.280E-01 0.396E+00 0.331E-03 -.182E-03 -.255E-02
-.138E+02 0.107E+02 -.745E+03 0.138E+02 -.107E+02 0.745E+03 -.326E-02 0.919E-01 0.450E+00 -.382E-03 -.668E-03 -.274E-02
-.600E+01 -.132E+02 -.733E+03 0.601E+01 0.133E+02 0.733E+03 -.633E-02 -.314E-01 0.349E+00 -.644E-03 -.357E-03 -.285E-02
-.462E+01 0.435E+01 -.776E+03 0.466E+01 -.442E+01 0.775E+03 -.478E-01 0.690E-01 0.491E+00 0.498E-03 -.327E-03 -.257E-02
-.592E+01 -.994E+01 -.774E+03 0.591E+01 0.995E+01 0.774E+03 0.109E-01 -.139E-01 0.453E+00 -.147E-04 0.816E-03 -.273E-02
0.117E+01 0.111E+01 -.784E+03 -.119E+01 -.107E+01 0.784E+03 0.194E-01 -.387E-01 0.443E+00 0.340E-03 0.357E-03 -.273E-02
0.144E+01 -.147E+02 -.759E+03 -.151E+01 0.147E+02 0.759E+03 0.604E-01 -.535E-01 0.547E+00 -.389E-03 0.226E-03 -.275E-02
-.355E+01 0.485E+01 -.783E+03 0.355E+01 -.485E+01 0.783E+03 -.827E-02 0.603E-02 0.370E+00 -.190E-03 -.126E-03 -.273E-02
-.260E+02 0.270E+02 -.239E+04 0.263E+02 -.273E+02 0.239E+04 -.229E+00 0.229E+00 0.198E+01 -.377E-03 -.580E-03 -.105E-02
0.113E+02 0.752E+02 -.258E+04 -.112E+02 -.756E+02 0.257E+04 -.844E-01 0.359E+00 0.994E+00 -.161E-03 0.827E-04 -.129E-02
0.630E+02 0.372E+02 -.247E+04 -.635E+02 -.376E+02 0.247E+04 0.441E+00 0.340E+00 0.230E+01 -.226E-03 -.361E-03 -.110E-02
-.288E+02 0.588E+02 -.259E+04 0.289E+02 -.589E+02 0.259E+04 -.237E-01 0.857E-01 0.624E+00 -.186E-03 -.186E-03 -.103E-02
0.115E+02 -.846E+02 -.251E+04 -.113E+02 0.851E+02 0.250E+04 -.126E+00 -.497E+00 0.850E+00 -.468E-03 -.597E-04 -.984E-03
0.513E+01 -.214E+02 -.262E+04 -.515E+01 0.214E+02 0.262E+04 0.200E-01 -.165E-01 0.891E+00 -.215E-03 0.117E-03 -.101E-02
0.445E+02 -.472E+02 -.258E+04 -.446E+02 0.474E+02 0.258E+04 0.150E+00 -.261E+00 0.727E+00 -.905E-05 -.107E-03 -.107E-02
0.279E+01 0.997E+01 -.263E+04 -.280E+01 -.100E+02 0.263E+04 0.263E-02 0.399E-01 0.944E+00 0.139E-03 0.250E-03 -.109E-02
0.275E+02 0.372E+02 -.262E+04 -.276E+02 -.375E+02 0.262E+04 0.116E+00 0.272E+00 0.110E+01 0.171E-03 0.288E-03 -.116E-02
0.295E+02 0.920E+01 -.261E+04 -.298E+02 -.920E+01 0.261E+04 0.292E+00 0.115E-01 0.106E+01 0.388E-03 -.238E-03 -.102E-02
-.103E+02 0.189E+02 -.263E+04 0.103E+02 -.189E+02 0.263E+04 -.400E-02 0.128E-01 0.933E+00 0.178E-03 0.384E-04 -.923E-03
-.586E+02 0.121E+02 -.256E+04 0.588E+02 -.121E+02 0.256E+04 -.192E+00 0.917E-02 0.705E+00 0.219E-03 -.468E-03 -.824E-03
-.631E+01 -.204E+01 -.263E+04 0.632E+01 0.203E+01 0.263E+04 -.170E-01 0.155E-01 0.956E+00 0.179E-03 0.654E-03 -.985E-03
-.433E+02 -.639E+02 -.255E+04 0.434E+02 0.639E+02 0.255E+04 -.986E-01 -.264E-01 0.375E+00 -.264E-04 0.601E-04 -.679E-03
-.143E+01 -.339E+02 -.262E+04 0.148E+01 0.340E+02 0.262E+04 -.522E-01 -.123E-01 0.929E+00 -.101E-03 0.525E-03 -.941E-03
-.142E+02 -.240E+02 -.262E+04 0.142E+02 0.240E+02 0.262E+04 0.187E-01 0.296E-02 0.955E+00 0.510E-03 0.161E-04 -.817E-03
-.572E+02 0.798E+02 -.281E+03 0.620E+02 -.862E+02 0.279E+03 -.483E+01 0.637E+01 0.144E+01 -.438E-05 -.332E-04 0.501E-04
-.486E+02 -.740E+02 -.269E+03 0.523E+02 0.803E+02 0.266E+03 -.379E+01 -.632E+01 0.271E+01 -.649E-05 -.120E-04 0.569E-04
-.432E+02 0.626E+01 -.311E+03 0.507E+02 -.675E+01 0.312E+03 -.759E+01 0.436E+00 -.999E+00 -.278E-04 -.231E-04 0.401E-04
0.388E+02 -.866E+02 -.316E+03 -.411E+02 0.943E+02 0.317E+03 0.223E+01 -.778E+01 -.492E+00 -.365E-04 -.493E-05 0.518E-04
0.716E+00 0.331E+02 -.174E+04 -.367E+02 -.331E+02 0.175E+04 0.360E+02 -.219E-01 -.180E+02 -.617E-04 -.118E-03 0.274E-03
0.147E+03 0.478E+02 -.187E+04 -.172E+03 -.827E+02 0.187E+04 0.257E+02 0.348E+02 -.213E+01 -.231E-03 -.122E-03 0.173E-03
-.310E+03 0.327E+02 -.145E+04 0.358E+03 -.338E+02 0.144E+04 -.484E+02 0.117E+01 0.794E+01 0.377E-04 -.832E-04 0.788E-03
0.147E+03 -.245E+03 -.145E+04 -.172E+03 0.287E+03 0.146E+04 0.251E+02 -.421E+02 -.624E+01 -.724E-04 0.244E-04 0.814E-03
0.885E+02 0.201E+03 -.149E+04 -.924E+02 -.209E+03 0.150E+04 0.416E+01 0.737E+01 -.186E+01 -.189E-04 -.874E-04 0.824E-03
-----------------------------------------------------------------------------------------------
-.287E+02 0.564E+01 0.181E+02 -.142E-13 0.114E-12 -.841E-11 0.287E+02 -.564E+01 -.180E+02 -.407E-03 -.439E-03 -.112E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.05621 6.38915 29.04912 -0.000349 0.000773 -0.046308
9.67142 8.78779 29.04665 0.001047 -0.002628 -0.041780
8.28663 6.38958 29.04785 0.000434 0.000166 -0.054099
6.89950 8.79015 29.04288 -0.000227 -0.000268 -0.056215
12.44330 3.98761 0.00426 -0.000898 -0.001398 -0.039662
11.05732 1.58879 29.04846 -0.004969 -0.001772 -0.054470
9.67217 3.98720 29.04584 -0.000355 -0.002789 -0.056129
2.74285 1.58911 0.00611 -0.001981 -0.000840 -0.041321
15.21331 8.79047 29.04293 0.000789 0.004940 -0.051114
13.82726 6.38849 29.05073 -0.000282 0.003990 -0.042782
12.44259 8.78842 29.04552 0.000702 0.000202 -0.051949
5.51285 6.38934 29.04675 0.002630 0.001312 -0.047860
8.28634 1.58613 29.04732 0.005276 -0.000907 -0.055402
6.89940 3.98668 29.04657 0.003361 -0.000121 -0.042197
5.51286 1.58643 0.00260 0.003689 -0.002734 -0.043608
4.12626 3.98682 0.00402 0.001107 0.000006 -0.051527
12.44329 7.18580 2.28575 0.000052 -0.004615 0.040202
11.05986 4.78721 2.28673 0.005111 0.004123 0.031917
9.67307 7.18680 2.28827 0.001180 0.001311 0.042574
13.83311 4.78511 2.29984 0.013356 -0.008561 0.068563
11.05702 9.58678 2.28682 -0.005684 0.000685 0.038987
4.13047 2.39067 2.30535 -0.008212 0.013116 0.055895
8.28917 9.58944 2.28433 0.005979 0.002857 0.034680
12.45448 2.39178 2.29943 0.020937 0.012301 0.053420
8.28718 4.78598 2.27854 0.005070 0.008444 0.027021
6.90124 7.18913 2.27819 0.005880 0.002645 0.032241
5.51350 4.78610 2.28635 -0.014988 -0.004259 0.053976
15.21466 7.18525 2.28018 0.002274 -0.015077 0.042326
9.67510 2.38700 2.28534 0.007123 -0.004427 0.033992
13.82934 9.58961 2.28427 0.006271 0.005766 0.030553
6.89597 2.38799 2.28603 -0.013831 0.006353 0.037394
16.60351 9.59307 2.27943 0.002363 0.005080 0.029785
5.50507 3.18870 4.55936 -0.013582 -0.003452 -0.013854
4.13049 5.58381 4.55570 0.001068 0.007866 0.001214
2.75933 3.19299 4.59153 0.005916 0.009165 0.017512
12.44269 5.58363 4.54948 0.000455 0.003613 0.011915
6.90240 0.78634 4.54357 0.004092 0.007107 0.003520
11.06150 7.98471 4.54442 0.003966 0.008055 0.003790
4.12810 0.78051 4.55172 0.000018 0.005966 0.010587
13.83401 7.98976 4.53493 0.001466 0.003980 0.007861
9.67496 5.57957 4.54347 0.002157 0.005249 -0.002746
8.29139 3.17750 4.52874 -0.001687 0.009160 0.007076
6.90691 5.59216 4.52620 -0.002924 0.001910 0.010727
11.06675 3.18021 4.54314 -0.005752 0.008298 0.010426
8.28611 7.98947 4.53849 0.000661 0.003355 0.005264
1.36090 0.79019 4.54465 -0.004254 0.002673 0.003671
5.51370 7.99690 4.52435 -0.002122 -0.001183 0.009166
9.67641 0.78668 4.54603 -0.001158 0.004608 0.003449
6.90776 3.98110 6.77934 0.012100 0.000286 -0.053030
5.51652 1.56272 6.84397 0.000872 0.017025 -0.008349
4.10766 3.98919 6.91062 0.014919 -0.005541 -0.005112
8.29004 1.57578 6.85188 -0.004709 0.021278 -0.004330
5.52628 6.41144 6.80892 -0.001282 -0.008025 0.010044
15.21753 8.78817 6.84336 -0.002117 0.008094 -0.014841
13.81651 6.40364 6.83454 0.000744 0.001809 -0.001657
12.44512 8.78249 6.84593 0.000694 0.008866 -0.012141
2.73716 1.56520 6.85871 -0.004116 0.004448 -0.008217
12.42359 3.98409 6.85687 -0.002681 0.004313 -0.012846
11.05868 1.57967 6.85120 -0.010942 0.007903 -0.013013
9.68084 3.98029 6.84117 -0.030816 0.013773 0.009477
9.67417 8.77834 6.84897 -0.004495 0.003348 -0.016324
8.29846 6.38987 6.84249 -0.023434 -0.020896 0.021076
6.90441 8.78477 6.84045 -0.004176 -0.000622 -0.015604
11.05629 6.38389 6.85053 -0.006835 0.007757 -0.016530
7.62493 3.47880 9.31482 -0.045202 -0.025641 -0.075471
7.52179 5.02281 9.14983 -0.055907 -0.053339 0.020934
5.27963 4.31300 9.33802 -0.047341 -0.049074 -0.022878
4.04891 5.28858 9.26898 -0.013584 -0.147278 -0.006223
7.02735 4.23769 9.49634 0.066277 0.030332 -0.116766
4.29262 4.33829 9.21023 -0.045861 0.015102 -0.073496
8.68949 4.33992 11.75000 -0.308853 0.100192 0.290029
6.55039 5.59496 12.15390 0.227680 -0.202930 -0.046276
7.25095 4.33061 11.98728 0.257889 0.168776 0.204865
-----------------------------------------------------------------------------------
total drift: -0.000057 0.000223 -0.000011
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.5044872878 eV
energy without entropy= -455.5056818439 energy(sigma->0) = -455.50488547
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.792
3 0.375 0.215 7.202 7.792
4 0.375 0.214 7.204 7.793
5 0.376 0.215 7.202 7.792
6 0.376 0.214 7.204 7.794
7 0.375 0.214 7.203 7.792
8 0.376 0.215 7.202 7.793
9 0.375 0.214 7.205 7.793
10 0.375 0.214 7.203 7.792
11 0.375 0.214 7.203 7.792
12 0.375 0.214 7.203 7.792
13 0.375 0.214 7.204 7.793
14 0.375 0.214 7.203 7.792
15 0.375 0.215 7.202 7.792
16 0.376 0.214 7.202 7.793
17 0.366 0.274 7.197 7.836
18 0.366 0.274 7.198 7.837
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 7.836
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 7.195 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 7.196 7.836
34 0.365 0.272 7.199 7.835
35 0.366 0.274 7.191 7.831
36 0.365 0.272 7.198 7.836
37 0.365 0.272 7.199 7.836
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 7.838
43 0.367 0.275 7.198 7.839
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.199 7.837
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 7.811
50 0.374 0.212 7.210 7.797
51 0.353 0.229 7.178 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 7.207 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 7.802
63 0.376 0.217 7.199 7.792
64 0.376 0.216 7.200 7.793
65 1.154 0.623 0.349 2.126
66 1.143 0.622 0.343 2.108
67 1.143 0.681 0.339 2.163
68 1.163 0.619 0.346 2.128
69 0.147 0.641 0.000 0.789
70 0.148 0.638 0.000 0.785
71 0.155 0.623 0.000 0.778
72 0.155 0.622 0.000 0.777
73 0.522 0.693 0.109 1.324
--------------------------------------------------
tot 29.42 21.40 462.32 513.14
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): 6100.723
User time (sec): 4872.917
System time (sec): 1227.805
Elapsed time (sec): 6111.090
Maximum memory used (kb): 217196.
Average memory used (kb): N/A
Minor page faults: 165377
Major page faults: 9
Voluntary context switches: 3298