./iterations/neb1_max1_image04_iter1_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
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 2024.09.23 22:49:51
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.665 0.665 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 19 2.79
18 2.79
2 0.415 0.915 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.79 21 2.79
19 2.79
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 2.78 25 2.79
19 2.79
4 0.165 0.915 1.000- 6 2.77 2 2.77 8 2.77 3 2.77 12 2.77 9 2.77 32 2.79 26 2.79
23 2.80
5 0.915 0.415 0.000- 16 2.77 6 2.77 8 2.77 10 2.77 7 2.77 1 2.77 18 2.78 24 2.79
20 2.80
6 0.915 0.165 1.000- 7 2.77 5 2.77 4 2.77 13 2.77 8 2.77 9 2.77 32 2.78 29 2.79
24 2.81
7 0.665 0.415 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.79 29 2.79
18 2.79
8 0.165 0.166 0.000- 16 2.77 15 2.77 5 2.77 6 2.77 4 2.77 2 2.77 23 2.78 24 2.79
22 2.80
9 0.914 0.916 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 28 2.79 30 2.79
32 2.79
10 0.914 0.665 0.000- 11 2.77 5 2.77 1 2.77 12 2.77 16 2.77 9 2.77 28 2.78 17 2.79
20 2.80
11 0.665 0.915 1.000- 9 2.77 10 2.77 1 2.77 2 2.77 13 2.77 15 2.77 30 2.79 21 2.79
17 2.79
12 0.165 0.665 1.000- 10 2.77 9 2.77 4 2.77 3 2.77 16 2.77 14 2.77 28 2.79 26 2.79
27 2.79
13 0.665 0.165 1.000- 9 2.77 11 2.77 6 2.77 14 2.77 7 2.77 15 2.77 30 2.79 29 2.79
31 2.79
14 0.415 0.415 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.77 25 2.79 27 2.79
31 2.79
15 0.415 0.165 0.000- 8 2.77 2 2.77 11 2.77 14 2.77 16 2.77 13 2.77 31 2.78 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 2.78 20 2.79
22 2.80
17 0.748 0.748 0.079- 40 2.77 38 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77
36 2.78 10 2.79 1 2.79 11 2.79
18 0.748 0.499 0.079- 41 2.77 17 2.77 36 2.77 29 2.77 44 2.77 19 2.77 24 2.77 25 2.77
20 2.77 5 2.78 1 2.79 7 2.79
19 0.498 0.748 0.079- 45 2.76 38 2.77 17 2.77 21 2.77 41 2.77 18 2.77 26 2.77 25 2.77
23 2.77 1 2.79 3 2.79 2 2.79
20 0.998 0.498 0.079- 24 2.76 36 2.76 22 2.77 34 2.77 27 2.77 28 2.77 18 2.77 17 2.77
16 2.79 35 2.79 5 2.80 10 2.80
21 0.498 0.998 0.079- 23 2.77 37 2.77 38 2.77 19 2.77 30 2.77 31 2.77 17 2.77 39 2.77
22 2.77 15 2.79 2 2.79 11 2.79
22 0.248 0.249 0.079- 33 2.76 24 2.76 39 2.77 31 2.77 27 2.77 20 2.77 23 2.77 21 2.77
35 2.79 16 2.80 8 2.80 15 2.80
23 0.248 0.999 0.079- 45 2.77 21 2.77 24 2.77 46 2.77 32 2.77 26 2.77 19 2.77 39 2.77
22 2.77 8 2.78 2 2.79 4 2.80
24 0.999 0.249 0.079- 44 2.76 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78
8 2.79 5 2.79 35 2.80 6 2.81
25 0.498 0.498 0.078- 43 2.76 42 2.77 29 2.77 31 2.77 19 2.77 18 2.77 27 2.77 41 2.77
26 2.77 7 2.79 14 2.79 3 2.79
26 0.248 0.749 0.078- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.77
25 2.77 3 2.78 12 2.79 4 2.79
27 0.248 0.498 0.079- 43 2.76 22 2.77 31 2.77 20 2.77 28 2.77 25 2.77 26 2.77 34 2.78
33 2.78 16 2.78 14 2.79 12 2.79
28 0.998 0.748 0.078- 47 2.76 40 2.77 20 2.77 17 2.77 27 2.77 26 2.77 30 2.77 32 2.78
10 2.78 34 2.79 12 2.79 9 2.79
29 0.748 0.249 0.079- 42 2.75 32 2.77 44 2.77 18 2.77 25 2.77 48 2.77 30 2.77 31 2.78
24 2.78 6 2.79 7 2.79 13 2.79
30 0.748 0.999 0.079- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 48 2.77 17 2.77 28 2.77
32 2.77 13 2.79 11 2.79 9 2.79
31 0.498 0.249 0.079- 42 2.76 22 2.77 27 2.77 37 2.77 25 2.77 21 2.77 30 2.77 29 2.78
15 2.78 33 2.79 14 2.79 13 2.79
32 0.998 0.999 0.078- 47 2.76 29 2.77 23 2.77 48 2.77 26 2.77 30 2.77 24 2.78 46 2.78
28 2.78 6 2.78 4 2.79 9 2.79
33 0.331 0.332 0.157- 49 2.74 35 2.75 22 2.76 34 2.76 39 2.77 37 2.78 27 2.78 43 2.78
31 2.79 42 2.79 50 2.80 51 2.85
34 0.082 0.582 0.157- 35 2.76 33 2.76 20 2.77 36 2.77 40 2.78 53 2.78 43 2.78 27 2.78
47 2.78 28 2.79 55 2.80 51 2.84
35 0.083 0.333 0.158- 33 2.75 34 2.76 36 2.77 39 2.77 44 2.78 46 2.78 22 2.79 58 2.79
57 2.79 20 2.79 51 2.80 24 2.80
36 0.832 0.582 0.157- 20 2.76 41 2.77 44 2.77 38 2.77 18 2.77 35 2.77 34 2.77 17 2.78
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 36 2.77 21 2.77 39 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.332 0.081 0.157- 45 2.76 22 2.77 46 2.77 38 2.77 23 2.77 21 2.77 35 2.77 37 2.77
33 2.77 50 2.79 61 2.80 57 2.81
40 0.832 0.832 0.156- 30 2.76 28 2.77 17 2.77 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78
36 2.78 55 2.79 54 2.81 56 2.81
41 0.582 0.581 0.156- 18 2.77 36 2.77 43 2.77 19 2.77 42 2.77 44 2.77 25 2.77 38 2.78
45 2.78 62 2.80 60 2.80 64 2.81
42 0.582 0.331 0.156- 29 2.75 31 2.76 48 2.76 49 2.76 37 2.77 25 2.77 41 2.77 44 2.78
43 2.78 33 2.79 60 2.82 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 2.76 46 2.76 48 2.77 36 2.77 29 2.77 18 2.77 41 2.77 42 2.78
35 2.78 60 2.80 58 2.80 59 2.81
45 0.331 0.832 0.156- 19 2.76 39 2.76 43 2.77 23 2.77 26 2.77 46 2.77 47 2.77 38 2.78
41 2.78 63 2.80 62 2.80 61 2.81
46 0.082 0.082 0.156- 24 2.76 44 2.76 39 2.77 47 2.77 23 2.77 45 2.77 48 2.77 32 2.78
35 2.78 57 2.80 63 2.80 59 2.81
47 0.081 0.833 0.156- 32 2.76 48 2.76 28 2.76 26 2.76 40 2.77 46 2.77 45 2.77 43 2.78
53 2.78 34 2.78 54 2.81 63 2.81
48 0.832 0.082 0.156- 47 2.76 42 2.76 44 2.77 40 2.77 46 2.77 29 2.77 32 2.77 37 2.77
30 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 2.78 52 2.78 62 2.78
50 2.79 53 2.80 51 2.80
50 0.416 0.163 0.236- 56 2.75 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 0.416 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 2.75 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 59 2.77 61 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 0.164 0.236- 58 2.76 54 2.76 57 2.77 60 2.77 52 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.666 0.415 0.235- 58 2.74 59 2.77 64 2.77 49 2.78 52 2.78 62 2.78 41 2.80 44 2.80
42 2.82
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 59 2.77 61 2.77 62 2.77 54 2.77 45 2.80 46 2.80
47 2.81
64 0.665 0.665 0.236- 62 2.76 55 2.76 58 2.76 61 2.76 60 2.77 56 2.77 36 2.80 41 2.81
38 2.81
65 0.506 0.363 0.321- 69 0.97 66 1.54 49 2.68
66 0.417 0.522 0.315- 69 0.97 65 1.54 67 2.35 49 2.66
67 0.251 0.449 0.321- 70 0.99 68 1.56 66 2.35 51 2.71
68 0.090 0.550 0.319- 70 0.96 67 1.56 51 2.69
69 0.414 0.442 0.327- 66 0.97 65 0.97
70 0.161 0.453 0.317- 68 0.96 67 0.99
71 0.557 0.451 0.404-
72 0.302 0.579 0.418-
73 0.427 0.455 0.412-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6662
direct lattice vectors reciprocal lattice vectors
11.086899760 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000
5.543449800 9.601536890 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410480 0.000000000 0.000000000 0.034420552
length of vectors
11.086899760 11.086899762 29.052410480 0.104149993 0.104149993 0.034420552
position of ions in fractional coordinates (direct lattice)
0.664512280 0.665422100 0.999949850
0.414688880 0.915252070 0.999859490
0.414678800 0.665470430 0.999913920
0.164554710 0.915491100 0.999744840
0.914683970 0.415309540 0.000206140
0.914602560 0.165475530 0.999936100
0.664753940 0.415268810 0.999846900
0.164639510 0.165505950 0.000270770
0.914424790 0.915500780 0.999741550
0.914492290 0.665338850 0.000004350
0.664612460 0.915308680 0.999832580
0.164501860 0.665438270 0.999871370
0.664772780 0.165195110 0.999897480
0.414675070 0.415208230 0.999858830
0.414602240 0.165230520 0.000152050
0.164547670 0.415223520 0.000210100
0.748129140 0.748413980 0.078611650
0.748258900 0.498562400 0.078654680
0.498216490 0.748497610 0.078695120
0.998436010 0.498400920 0.079061020
0.498086000 0.998458180 0.078650270
0.248106960 0.248922450 0.079266150
0.248258990 0.998731440 0.078568890
0.998747450 0.249053900 0.079068230
0.498237120 0.498418130 0.078378940
0.248069440 0.748733710 0.078361050
0.248104440 0.498489660 0.078611430
0.998091970 0.748401350 0.078414280
0.748315840 0.248628520 0.078606530
0.747959600 0.998728620 0.078572300
0.497689880 0.248681930 0.078623030
0.998022950 0.999094370 0.078405100
0.330518440 0.332111200 0.156969720
0.081778600 0.581533640 0.156830970
0.082590310 0.332512880 0.158046440
0.831512600 0.581522190 0.156598570
0.581616600 0.081869740 0.156401330
0.581899780 0.831577650 0.156431030
0.331696630 0.081261790 0.156677090
0.831703110 0.832120110 0.156097650
0.582082370 0.581090090 0.156407340
0.582407790 0.330896150 0.155877880
0.331766710 0.582427220 0.155790230
0.832593220 0.331189720 0.156380820
0.331322090 0.832083990 0.156226630
0.081608300 0.082287020 0.156439090
0.080875750 0.832879280 0.155731210
0.831812340 0.081917040 0.156485970
0.415681820 0.414630350 0.233417550
0.416209430 0.162692430 0.235583440
0.162683160 0.415502970 0.237883560
0.665717100 0.164035170 0.235854010
0.164542290 0.667782780 0.234355200
0.914930930 0.915261790 0.235570100
0.912725560 0.666932370 0.235252280
0.665155880 0.914671300 0.235655950
0.165380490 0.162998030 0.236093210
0.913087670 0.414927190 0.236034410
0.915226120 0.164497790 0.235838590
0.666022810 0.414501160 0.235468940
0.415450730 0.914248640 0.235764610
0.415762850 0.665581440 0.235505350
0.165289650 0.914934140 0.235469870
0.664816820 0.664852120 0.235818270
0.506124360 0.362959770 0.320694100
0.416929930 0.522084840 0.315099090
0.251228500 0.449357240 0.321403200
0.090433330 0.550213680 0.319012670
0.413898940 0.441964070 0.326730430
0.160989510 0.453149470 0.317156800
0.556618750 0.451163650 0.404307560
0.302201320 0.579202970 0.418202140
0.426796580 0.455037660 0.412373040
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)
0.66451228 0.66542210 0.99994985
0.41468888 0.91525207 0.99985949
0.41467880 0.66547043 0.99991392
0.16455471 0.91549110 0.99974484
0.91468397 0.41530954 0.00020614
0.91460256 0.16547553 0.99993610
0.66475394 0.41526881 0.99984690
0.16463951 0.16550595 0.00027077
0.91442479 0.91550078 0.99974155
0.91449229 0.66533885 0.00000435
0.66461246 0.91530868 0.99983258
0.16450186 0.66543827 0.99987137
0.66477278 0.16519511 0.99989748
0.41467507 0.41520823 0.99985883
0.41460224 0.16523052 0.00015205
0.16454767 0.41522352 0.00021010
0.74812914 0.74841398 0.07861165
0.74825890 0.49856240 0.07865468
0.49821649 0.74849761 0.07869512
0.99843601 0.49840092 0.07906102
0.49808600 0.99845818 0.07865027
0.24810696 0.24892245 0.07926615
0.24825899 0.99873144 0.07856889
0.99874745 0.24905390 0.07906823
0.49823712 0.49841813 0.07837894
0.24806944 0.74873371 0.07836105
0.24810444 0.49848966 0.07861143
0.99809197 0.74840135 0.07841428
0.74831584 0.24862852 0.07860653
0.74795960 0.99872862 0.07857230
0.49768988 0.24868193 0.07862303
0.99802295 0.99909437 0.07840510
0.33051844 0.33211120 0.15696972
0.08177860 0.58153364 0.15683097
0.08259031 0.33251288 0.15804644
0.83151260 0.58152219 0.15659857
0.58161660 0.08186974 0.15640133
0.58189978 0.83157765 0.15643103
0.33169663 0.08126179 0.15667709
0.83170311 0.83212011 0.15609765
0.58208237 0.58109009 0.15640734
0.58240779 0.33089615 0.15587788
0.33176671 0.58242722 0.15579023
0.83259322 0.33118972 0.15638082
0.33132209 0.83208399 0.15622663
0.08160830 0.08228702 0.15643909
0.08087575 0.83287928 0.15573121
0.83181234 0.08191704 0.15648597
0.41568182 0.41463035 0.23341755
0.41620943 0.16269243 0.23558344
0.16268316 0.41550297 0.23788356
0.66571710 0.16403517 0.23585401
0.16454229 0.66778278 0.23435520
0.91493093 0.91526179 0.23557010
0.91272556 0.66693237 0.23525228
0.66515588 0.91467130 0.23565595
0.16538049 0.16299803 0.23609321
0.91308767 0.41492719 0.23603441
0.91522612 0.16449779 0.23583859
0.66602281 0.41450116 0.23546894
0.41545073 0.91424864 0.23576461
0.41576285 0.66558144 0.23550535
0.16528965 0.91493414 0.23546987
0.66481682 0.66485212 0.23581827
0.50612436 0.36295977 0.32069410
0.41692993 0.52208484 0.31509909
0.25122850 0.44935724 0.32140320
0.09043333 0.55021368 0.31901267
0.41389894 0.44196407 0.32673043
0.16098951 0.45314947 0.31715680
0.55661875 0.45116365 0.40430756
0.30220132 0.57920297 0.41820214
0.42679658 0.45503766 0.41237304
position of ions in cartesian coordinates (Angst):
11.05611504 6.38907484 29.05095350
9.67126795 8.78782651 29.04832833
8.28650421 6.38953888 29.04990965
6.89938053 8.79012157 29.04499747
12.44325707 3.98760987 0.00598886
11.05741220 1.58881941 29.05055403
9.67208210 3.98721880 29.04796256
2.74281567 1.58911148 0.00786652
15.21316860 8.79021451 29.04490188
13.82715687 6.38827551 0.00012638
12.44245944 8.78837006 29.04754653
5.51263928 6.38923010 29.04867347
8.28601997 1.58612694 29.04943203
6.89914691 3.98663714 29.04830915
5.51260057 1.58646693 0.00441742
4.12609426 3.98678394 0.00610391
12.44322811 7.18592444 2.28385792
11.05962706 4.78696528 2.28510805
9.67293521 7.18672741 2.28628293
13.83242044 4.78541482 2.29691321
11.05713235 9.58673305 2.28497993
4.13062610 2.39003809 2.30287273
8.28884014 9.58935676 2.28261564
12.45363066 2.39130021 2.29712267
8.28686089 4.78558006 2.27709714
6.90088875 7.18899434 2.27657739
5.51406146 4.78626686 2.28385153
15.21447094 7.18580317 2.27812385
9.67476243 2.38721591 2.28370918
13.82895508 9.58932969 2.28271471
6.89639361 2.38772872 2.28418854
16.60340989 9.59284145 2.27785715
5.50546658 3.18877794 4.56034874
4.13037368 5.58361670 4.55631772
2.75893895 3.19263468 4.59163005
12.44253591 5.58350676 4.54956594
6.90216574 0.78607533 4.54383564
11.06127349 7.98442348 4.54469850
4.12795794 0.78023807 4.55184713
13.83382507 7.98963193 4.53501300
9.67473263 5.57935794 4.54401024
8.29140298 3.17711159 4.52862815
6.90692031 5.59219644 4.52608171
11.06681116 3.17993031 4.54323977
8.28595063 7.98928513 4.53876018
1.36093701 0.79008186 4.54493266
5.51368581 7.99692113 4.52436704
9.67632303 0.78652948 4.54629463
6.90710520 3.98108860 6.78134248
5.51634955 1.56209737 6.84426680
4.10697174 3.98946709 6.91109083
8.29005949 1.57498974 6.85212751
5.52608419 6.41174100 6.80858347
15.21745529 8.78791984 6.84387924
13.81640291 6.40357575 6.83464580
12.44495100 8.78225023 6.84637339
2.73712831 1.56503160 6.85907685
12.42343952 3.98393872 6.85736857
11.05890549 1.57943160 6.85167952
9.68189450 3.97984818 6.84094030
9.67415204 8.77819204 6.84953023
8.29913834 6.39060475 6.84199810
6.90444126 8.78477390 6.84096732
11.05633179 6.38360216 6.85108918
7.62339931 3.48497162 9.31693663
7.51661144 5.01281685 9.15438810
5.27633450 4.31452012 9.33753770
4.05270718 5.28289695 9.26808704
7.03886169 4.24353432 9.49230657
4.29688590 4.35093135 9.21416954
8.67217933 4.33186443 11.74610919
6.56125833 5.56123868 12.14978023
7.25432933 4.36906088 11.98043083
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4706 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9008
total energy-change (2. order) : 0.4221465E+04 (-0.2538735E+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] -14407.825005
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010835 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64137520
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400659.14958382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.91731739
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00130697
eigenvalues EBANDS = 2456.51493474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4221.46467224 eV
energy without entropy = 4221.46597921 energy(sigma->0) = 4221.46510789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4327188E+04 (-0.3932558E+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] -14407.825005
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010835 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64137520
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400659.14958382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.91731739
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00185128
eigenvalues EBANDS = -1870.67287738
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.72368419 eV
energy without entropy = -105.72183292 energy(sigma->0) = -105.72306710
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3212877E+03 (-0.3006932E+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] -14407.825005
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010835 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64137520
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400659.14958382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.91731739
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01404956
eigenvalues EBANDS = -2191.97649415
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.01140013 eV
energy without entropy = -427.02544968 energy(sigma->0) = -427.01608331
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10840
total energy-change (2. order) :-0.8431755E+01 (-0.8332552E+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] -14407.825005
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010835 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64137520
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400659.14958382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.91731739
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01384661
eigenvalues EBANDS = -2200.40804595
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.44315487 eV
energy without entropy = -435.45700148 energy(sigma->0) = -435.44777041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11288
total energy-change (2. order) :-0.2835633E+00 (-0.2828543E+00)
number of electron 674.0000008 magnetization 69.8765343
augmentation part 188.3848018 magnetization 53.6306400
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.000146 electrons x Angstroem
Tr[quadrupol] -14407.825005
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010835 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10135E+02 rms(broyden)= 0.10134E+02
rms(prec ) = 0.10209E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64137520
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400659.14958382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.91731739
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01387524
eigenvalues EBANDS = -2200.69163789
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.72671818 eV
energy without entropy = -435.74059342 energy(sigma->0) = -435.73134326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9704
total energy-change (2. order) : 0.4625009E+02 (-0.1094983E+02)
number of electron 674.0000008 magnetization 67.0491019
augmentation part 199.5427923 magnetization 50.9782492
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.866422 electrons x Angstroem
Tr[quadrupol] -14395.205648
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021962 eV
added-field ion interaction 43.804276 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72925E+01 rms(broyden)= 0.72918E+01
rms(prec ) = 0.78241E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9168
0.9168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.43452447
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -399805.22118145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.65924686
PAW double counting = 52227.23038227 -50519.23411210
entropy T*S EENTRO = 0.01202470
eigenvalues EBANDS = -2967.04752594
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.47662919 eV
energy without entropy = -389.48865389 energy(sigma->0) = -389.48063743
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11466
total energy-change (2. order) :-0.4432004E+03 (-0.4797498E+02)
number of electron 674.0000008 magnetization 65.5221856
augmentation part 180.9759123 magnetization 44.9083677
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -6.809368 electrons x Angstroem
Tr[quadrupol] -14395.007493
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.356491 eV
added-field ion interaction -486.481965 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15190E+02 rms(broyden)= 0.15189E+02
rms(prec ) = 0.20469E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6132
1.0788 0.1477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 865.81375398
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400679.37239797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.08705525
PAW double counting = 56306.65423740 -54632.05410048
entropy T*S EENTRO = -0.00345260
eigenvalues EBANDS = -1964.49211636
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -832.67700879 eV
energy without entropy = -832.67355618 energy(sigma->0) = -832.67585792
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10013
total energy-change (2. order) : 0.3317165E+03 (-0.1200846E+02)
number of electron 674.0000008 magnetization 62.7322581
augmentation part 195.6353554 magnetization 50.5414580
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 2.389560 electrons x Angstroem
Tr[quadrupol] -14410.401805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.167047 eV
added-field ion interaction 127.940132 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92525E+01 rms(broyden)= 0.92522E+01
rms(prec ) = 0.10417E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6307
1.4075 0.3242 0.1605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1481.42529480
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400388.92923499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.45951177
PAW double counting = 58316.33373070 -56666.47663556
entropy T*S EENTRO = -0.00692079
eigenvalues EBANDS = -2513.45625012
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -500.96049219 eV
energy without entropy = -500.95357140 energy(sigma->0) = -500.95818526
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10154
total energy-change (2. order) : 0.8202702E+02 (-0.6830842E+01)
number of electron 674.0000008 magnetization 60.0820930
augmentation part 200.1823521 magnetization 49.6903464
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.325237 electrons x Angstroem
Tr[quadrupol] -14385.234450
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003095 eV
added-field ion interaction -18.384025 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57904E+01 rms(broyden)= 0.57900E+01
rms(prec ) = 0.77365E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7133
1.6960 0.6578 0.3780 0.1213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.26509050
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -399758.83569044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.97239571
PAW double counting = 61109.66941687 -59489.29262687
entropy T*S EENTRO = -0.02221645
eigenvalues EBANDS = -2890.37985641
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.93347508 eV
energy without entropy = -418.91125863 energy(sigma->0) = -418.92606960
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10323
total energy-change (2. order) : 0.2699056E+02 (-0.4298393E+01)
number of electron 674.0000008 magnetization 58.4214658
augmentation part 199.8989886 magnetization 43.7770860
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -2.553445 electrons x Angstroem
Tr[quadrupol] -14414.479229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.190746 eV
added-field ion interaction -113.859221 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44672E+01 rms(broyden)= 0.44669E+01
rms(prec ) = 0.64173E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6864
1.8205 0.6120 0.5144 0.3602 0.1249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1239.60224246
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400431.86063825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.55786811
PAW double counting = 61618.69168480 -59991.03795994
entropy T*S EENTRO = -0.02730334
eigenvalues EBANDS = -2105.55882369
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.94291785 eV
energy without entropy = -391.91561451 energy(sigma->0) = -391.93381674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10297
total energy-change (2. order) : 0.9694368E+01 (-0.2302140E+01)
number of electron 674.0000008 magnetization 56.7214703
augmentation part 199.5508230 magnetization 40.1111688
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -1.108453 electrons x Angstroem
Tr[quadrupol] -14428.537887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.035945 eV
added-field ion interaction -52.733605 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42521E+01 rms(broyden)= 0.42518E+01
rms(prec ) = 0.52913E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6650
2.0951 0.6902 0.4272 0.4272 0.1262 0.2243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.88265971
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400672.04280217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.86021257
PAW double counting = 62104.41110254 -60478.22982317
entropy T*S EENTRO = -0.02070241
eigenvalues EBANDS = -1916.79920893
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.24854987 eV
energy without entropy = -382.22784745 energy(sigma->0) = -382.24164906
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10022
total energy-change (2. order) : 0.7107706E+01 (-0.7905602E+00)
number of electron 674.0000008 magnetization 55.6401792
augmentation part 200.5601192 magnetization 39.3006977
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.178442 electrons x Angstroem
Tr[quadrupol] -14420.223347
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000932 eV
added-field ion interaction -9.553995 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28674E+01 rms(broyden)= 0.28666E+01
rms(prec ) = 0.36428E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6422
2.0707 0.5522 0.5522 0.4702 0.4702 0.1257 0.2538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.09728310
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400466.63977718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22366434
PAW double counting = 62878.93576190 -61261.82174633
entropy T*S EENTRO = 0.00998315
eigenvalues EBANDS = -2146.63602518
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.14084420 eV
energy without entropy = -375.15082735 energy(sigma->0) = -375.14417191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10165
total energy-change (2. order) : 0.4351393E+00 (-0.3503573E+00)
number of electron 674.0000008 magnetization 54.9782632
augmentation part 200.9146092 magnetization 39.0972605
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.208555 electrons x Angstroem
Tr[quadrupol] -14413.681083
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001272 eV
added-field ion interaction 11.788547 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22449E+01 rms(broyden)= 0.22448E+01
rms(prec ) = 0.28320E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6064
2.0776 0.5547 0.5547 0.5218 0.1258 0.4180 0.3617 0.2371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.43948404
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400317.82554158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.52630936
PAW double counting = 62789.55164162 -61172.27303048
entropy T*S EENTRO = -0.00297618
eigenvalues EBANDS = -2314.81160362
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.70570485 eV
energy without entropy = -374.70272867 energy(sigma->0) = -374.70471279
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10130
total energy-change (2. order) : 0.8079530E+00 (-0.1348949E+00)
number of electron 674.0000008 magnetization 53.4714138
augmentation part 200.9742090 magnetization 37.8108115
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.321250 electrons x Angstroem
Tr[quadrupol] -14409.845736
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003019 eV
added-field ion interaction 16.241651 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14636E+01 rms(broyden)= 0.14635E+01
rms(prec ) = 0.16987E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6340
2.1058 0.7920 0.7920 0.5234 0.4592 0.4592 0.1258 0.2539 0.1944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.89084195
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400242.36025283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.89609619
PAW double counting = 62787.27533506 -61170.00393486
entropy T*S EENTRO = -0.01679019
eigenvalues EBANDS = -2392.26905917
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.89775185 eV
energy without entropy = -373.88096166 energy(sigma->0) = -373.89215512
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10430
total energy-change (2. order) :-0.4222108E+01 (-0.1310746E+00)
number of electron 674.0000008 magnetization 51.4349171
augmentation part 201.1442206 magnetization 35.7632209
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.528157 electrons x Angstroem
Tr[quadrupol] -14403.416766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008161 eV
added-field ion interaction 21.974938 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12603E+01 rms(broyden)= 0.12602E+01
rms(prec ) = 0.13802E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6414
2.0794 0.9795 0.9795 0.5379 0.5379 0.3635 0.3635 0.1258 0.2339 0.2130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.61898660
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400115.31397105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.18970241
PAW double counting = 62853.18893748 -61236.43879135
entropy T*S EENTRO = -0.00943230
eigenvalues EBANDS = -2525.04530339
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.11985960 eV
energy without entropy = -378.11042730 energy(sigma->0) = -378.11671550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10533
total energy-change (2. order) :-0.5281125E+01 (-0.1300571E+00)
number of electron 674.0000008 magnetization 48.3247344
augmentation part 201.0654812 magnetization 33.1196139
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.761440 electrons x Angstroem
Tr[quadrupol] -14401.050522
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016962 eV
added-field ion interaction 49.855915 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12595E+01 rms(broyden)= 0.12595E+01
rms(prec ) = 0.14802E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6712
1.8748 1.2423 1.2423 0.6565 0.6565 0.4141 0.4141 0.1258 0.3062 0.2602
0.1906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.49116307
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400067.97163767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.95966524
PAW double counting = 62846.75332172 -61228.55462210
entropy T*S EENTRO = -0.01259975
eigenvalues EBANDS = -2603.75628683
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40098431 eV
energy without entropy = -383.38838456 energy(sigma->0) = -383.39678439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11441
total energy-change (2. order) :-0.6173226E+01 (-0.2495297E+00)
number of electron 674.0000008 magnetization 46.3447596
augmentation part 200.5964739 magnetization 31.8078211
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.942097 electrons x Angstroem
Tr[quadrupol] -14401.116371
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025965 eV
added-field ion interaction 67.306250 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94799E+00 rms(broyden)= 0.94795E+00
rms(prec ) = 0.10056E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6770
1.8532 1.8532 0.9241 0.6694 0.6694 0.6031 0.3755 0.3755 0.1258 0.2585
0.2279 0.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1420.93249450
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400080.19163004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.14976608
PAW double counting = 62768.27992155 -61146.81860234
entropy T*S EENTRO = -0.00496749
eigenvalues EBANDS = -2614.61120457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.57421030 eV
energy without entropy = -389.56924280 energy(sigma->0) = -389.57255446
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10404
total energy-change (2. order) :-0.2696929E+01 (-0.6867479E-01)
number of electron 674.0000008 magnetization 44.6504137
augmentation part 200.4995838 magnetization 30.4975336
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 1.057042 electrons x Angstroem
Tr[quadrupol] -14400.857849
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032688 eV
added-field ion interaction 81.825934 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63437E+00 rms(broyden)= 0.63435E+00
rms(prec ) = 0.64628E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6755
1.9261 1.9261 0.6543 0.6543 0.8115 0.8115 0.4138 0.4138 0.3633 0.1258
0.2466 0.2466 0.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1435.44545603
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400071.79044667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.16836317
PAW double counting = 62758.63911220 -61136.47280776
entropy T*S EENTRO = -0.01174969
eigenvalues EBANDS = -2638.93907858
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.27113929 eV
energy without entropy = -392.25938960 energy(sigma->0) = -392.26722272
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10396
total energy-change (2. order) :-0.2252796E+01 (-0.3442736E-01)
number of electron 674.0000008 magnetization 41.9885842
augmentation part 200.5330177 magnetization 28.3666246
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 1.120199 electrons x Angstroem
Tr[quadrupol] -14399.303192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.036711 eV
added-field ion interaction 80.030460 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63263E+00 rms(broyden)= 0.63263E+00
rms(prec ) = 0.67615E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7059
2.1070 2.1070 0.8436 0.8436 0.6902 0.6902 0.6654 0.4109 0.4109 0.1258
0.3126 0.2533 0.2344 0.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1433.64595870
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400046.91787269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.41884026
PAW double counting = 62767.98125250 -61146.21044013
entropy T*S EENTRO = -0.01388633
eigenvalues EBANDS = -2662.11779958
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.52393527 eV
energy without entropy = -394.51004894 energy(sigma->0) = -394.51930649
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11463
total energy-change (2. order) :-0.2915699E+01 (-0.7534101E-01)
number of electron 674.0000008 magnetization 38.6461684
augmentation part 200.5370290 magnetization 25.9765957
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 1.139429 electrons x Angstroem
Tr[quadrupol] -14398.328261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.037982 eV
added-field ion interaction 78.004647 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71115E+00 rms(broyden)= 0.71114E+00
rms(prec ) = 0.80556E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7319
2.3211 2.3211 1.0568 1.0568 0.6583 0.6583 0.6832 0.3990 0.3990 0.1258
0.3519 0.2864 0.2461 0.2265 0.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1431.61887429
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400032.38296510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.40767016
PAW double counting = 62734.63055888 -61112.93098381
entropy T*S EENTRO = -0.01434740
eigenvalues EBANDS = -2675.45845287
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.43963385 eV
energy without entropy = -397.42528645 energy(sigma->0) = -397.43485138
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12037
total energy-change (2. order) :-0.2995106E+01 (-0.9977941E-01)
number of electron 674.0000008 magnetization 34.3096502
augmentation part 200.4681843 magnetization 22.8351824
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 1.116631 electrons x Angstroem
Tr[quadrupol] -14397.992022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.036477 eV
added-field ion interaction 66.449077 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68081E+00 rms(broyden)= 0.68080E+00
rms(prec ) = 0.77925E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7719
2.8063 2.4445 1.2287 1.2287 0.6459 0.6459 0.6071 0.6071 0.3993 0.3993
0.1258 0.3354 0.2468 0.2378 0.1881 0.2039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1420.06480924
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400036.39705538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.36422276
PAW double counting = 62669.16165164 -61047.14398824
entropy T*S EENTRO = -0.01501673
eigenvalues EBANDS = -2661.15937540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.43474011 eV
energy without entropy = -400.41972338 energy(sigma->0) = -400.42973453
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12452
total energy-change (2. order) :-0.3638876E+01 (-0.1387280E+00)
number of electron 674.0000008 magnetization 28.2052093
augmentation part 200.3081946 magnetization 18.2924236
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.994159 electrons x Angstroem
Tr[quadrupol] -14398.967592
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028914 eV
added-field ion interaction 56.194770 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58123E+00 rms(broyden)= 0.58122E+00
rms(prec ) = 0.66218E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8564
4.2727 2.3717 1.3594 1.3594 0.6563 0.6563 0.6818 0.6818 0.4028 0.4028
0.4191 0.1258 0.2970 0.2531 0.2346 0.1882 0.1962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.81806571
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400062.41309812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.75645145
PAW double counting = 62566.09016998 -60943.37078837
entropy T*S EENTRO = -0.01691671
eigenvalues EBANDS = -2626.62751224
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.07361631 eV
energy without entropy = -404.05669959 energy(sigma->0) = -404.06797740
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13076
total energy-change (2. order) :-0.4596898E+01 (-0.2091486E+00)
number of electron 674.0000008 magnetization 25.2886449
augmentation part 200.0837096 magnetization 17.8208680
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.709565 electrons x Angstroem
Tr[quadrupol] -14400.949978
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014729 eV
added-field ion interaction 35.873961 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62884E+00 rms(broyden)= 0.62882E+00
rms(prec ) = 0.74652E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8585
4.7474 2.4333 1.4012 1.4012 0.6624 0.6624 0.6649 0.6649 0.4805 0.4013
0.4013 0.1258 0.2849 0.2743 0.2313 0.2313 0.1879 0.1962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.51144154
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400107.89675270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.37131029
PAW double counting = 62423.01164259 -60799.48326593
entropy T*S EENTRO = -0.02551625
eigenvalues EBANDS = -2562.84938573
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.67051417 eV
energy without entropy = -408.64499792 energy(sigma->0) = -408.66200875
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11626
total energy-change (2. order) :-0.1500359E+01 (-0.4801426E-01)
number of electron 674.0000008 magnetization 24.6437645
augmentation part 199.9850201 magnetization 18.5341202
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.610656 electrons x Angstroem
Tr[quadrupol] -14403.641060
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010909 eV
added-field ion interaction 52.736928 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56103E+00 rms(broyden)= 0.56103E+00
rms(prec ) = 0.63922E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8191
4.7174 2.4133 1.3905 1.3905 0.6612 0.6612 0.6732 0.6732 0.4876 0.4015
0.4015 0.1258 0.2944 0.2737 0.2372 0.2372 0.1880 0.1959 0.1405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.37822872
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400139.84529448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.19214043
PAW double counting = 62353.30809246 -60729.46720606
entropy T*S EENTRO = -0.02508160
eigenvalues EBANDS = -2548.40176504
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.17087355 eV
energy without entropy = -410.14579196 energy(sigma->0) = -410.16251302
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10513
total energy-change (2. order) :-0.5273355E+00 (-0.4307042E-02)
number of electron 674.0000008 magnetization 25.3445709
augmentation part 199.9706798 magnetization 19.5600245
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.599133 electrons x Angstroem
Tr[quadrupol] -14404.578915
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010501 eV
added-field ion interaction 60.679755 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53543E+00 rms(broyden)= 0.53543E+00
rms(prec ) = 0.59836E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8268
4.7548 2.3818 1.3706 1.3706 0.8238 0.6621 0.6621 0.6823 0.6823 0.5548
0.4010 0.4010 0.1258 0.3046 0.3046 0.2433 0.2387 0.1981 0.1873 0.1859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1414.32146373
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400147.60759999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.70735337
PAW double counting = 62338.73296360 -60714.85990383
entropy T*S EENTRO = -0.02604100
eigenvalues EBANDS = -2548.65645697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.69820910 eV
energy without entropy = -410.67216810 energy(sigma->0) = -410.68952877
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10170
total energy-change (2. order) : 0.2220321E+00 (-0.1766354E-02)
number of electron 674.0000008 magnetization 27.8943571
augmentation part 199.9803913 magnetization 21.7176676
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.667694 electrons x Angstroem
Tr[quadrupol] -14404.489394
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013042 eV
added-field ion interaction 73.600032 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51266E+00 rms(broyden)= 0.51266E+00
rms(prec ) = 0.56205E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8770
4.8064 2.2853 2.3326 1.3380 1.3380 0.6628 0.6628 0.7285 0.7285 0.6125
0.4027 0.4027 0.1258 0.3372 0.3372 0.2562 0.2562 0.2349 0.1965 0.1884
0.1837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1427.23919958
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400140.61196554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.87160635
PAW double counting = 62353.26852952 -60729.40093233
entropy T*S EENTRO = -0.02761282
eigenvalues EBANDS = -2568.50501380
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.47617704 eV
energy without entropy = -410.44856422 energy(sigma->0) = -410.46697277
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12330
total energy-change (2. order) : 0.8892796E+00 (-0.1528267E-01)
number of electron 674.0000008 magnetization 31.0021688
augmentation part 200.0110011 magnetization 23.3535575
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.824279 electrons x Angstroem
Tr[quadrupol] -14403.742379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019877 eV
added-field ion interaction 95.779041 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45158E+00 rms(broyden)= 0.45157E+00
rms(prec ) = 0.48147E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9611
5.0259 4.0948 2.2844 1.3348 1.3348 0.8206 0.8206 0.6615 0.6615 0.6027
0.6027 0.4004 0.4004 0.3737 0.1258 0.3033 0.2581 0.2447 0.2369 0.1882
0.1958 0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1449.41137382
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400118.04411355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.68932322
PAW double counting = 62398.99401016 -60775.11672357
entropy T*S EENTRO = -0.02212614
eigenvalues EBANDS = -2613.18865340
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.58689746 eV
energy without entropy = -409.56477133 energy(sigma->0) = -409.57952208
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12319
total energy-change (2. order) :-0.1195371E+00 (-0.1060590E-01)
number of electron 674.0000008 magnetization 34.3393609
augmentation part 200.0345498 magnetization 25.2583304
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.903986 electrons x Angstroem
Tr[quadrupol] -14402.658824
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023907 eV
added-field ion interaction 107.738033 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54437E+00 rms(broyden)= 0.54436E+00
rms(prec ) = 0.60790E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0123
5.7257 5.0303 2.3298 1.3500 1.3500 0.8619 0.8619 0.6589 0.6589 0.6126
0.6126 0.4004 0.4004 0.4197 0.1258 0.3034 0.3034 0.2447 0.2447 0.2341
0.1882 0.1950 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1461.36633526
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400097.40898533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.85700726
PAW double counting = 62441.59455253 -60817.98300099
entropy T*S EENTRO = -0.01052884
eigenvalues EBANDS = -2645.81182646
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.70643456 eV
energy without entropy = -409.69590572 energy(sigma->0) = -409.70292494
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11801
total energy-change (2. order) : 0.7618810E+00 (-0.8083008E-02)
number of electron 674.0000008 magnetization 29.9948117
augmentation part 200.0535573 magnetization 19.9249051
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.919350 electrons x Angstroem
Tr[quadrupol] -14399.622151
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024727 eV
added-field ion interaction 73.910127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65968E+00 rms(broyden)= 0.65968E+00
rms(prec ) = 0.73976E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9098
5.5881 2.9356 2.2675 1.3658 1.3658 0.7743 0.8565 0.8565 0.6598 0.6598
0.6199 0.6199 0.4006 0.4006 0.4239 0.1258 0.3156 0.3156 0.2503 0.2431
0.2359 0.1882 0.1953 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1427.53761029
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400077.25886697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.89137983
PAW double counting = 62465.87806237 -60842.35731001
entropy T*S EENTRO = -0.00915613
eigenvalues EBANDS = -2632.31628498
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.94455360 eV
energy without entropy = -408.93539748 energy(sigma->0) = -408.94150156
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12425
total energy-change (2. order) :-0.9393424E+00 (-0.1591955E-01)
number of electron 674.0000008 magnetization 20.7857840
augmentation part 200.0304123 magnetization 12.0233216
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.779845 electrons x Angstroem
Tr[quadrupol] -14402.276141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017792 eV
added-field ion interaction 78.982110 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62207E+00 rms(broyden)= 0.62207E+00
rms(prec ) = 0.72290E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0424
8.8271 2.2571 1.9685 1.9685 1.4868 1.4868 0.9450 0.9450 0.6575 0.6575
0.6698 0.5524 0.5524 0.3989 0.3989 0.1258 0.3445 0.3105 0.2533 0.2449
0.2361 0.2163 0.1882 0.1955 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1432.61652841
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400108.12771480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.86325761
PAW double counting = 62426.41928741 -60802.90599814
entropy T*S EENTRO = -0.01454732
eigenvalues EBANDS = -2606.42472115
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.88389597 eV
energy without entropy = -409.86934865 energy(sigma->0) = -409.87904686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15746
total energy-change (2. order) :-0.2313265E+01 (-0.1313246E+00)
number of electron 674.0000008 magnetization 12.4946142
augmentation part 199.9489059 magnetization 7.7589103
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.302482 electrons x Angstroem
Tr[quadrupol] -14406.898791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002677 eV
added-field ion interaction 31.537687 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67359E+00 rms(broyden)= 0.67357E+00
rms(prec ) = 0.75248E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1601
11.8385 2.2560 2.2560 2.2637 1.5307 1.5307 0.9964 0.9964 0.6571 0.6571
0.6032 0.5806 0.5806 0.3988 0.3988 0.3542 0.3542 0.1258 0.3045 0.2521
0.2449 0.2360 0.1718 0.1960 0.1884 0.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.18721953
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400197.07182709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.74331678
PAW double counting = 62312.62908627 -60689.24893509
entropy T*S EENTRO = -0.02152666
eigenvalues EBANDS = -2470.10450676
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.19716101 eV
energy without entropy = -412.17563434 energy(sigma->0) = -412.18998545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15093
total energy-change (2. order) :-0.1716661E+01 (-0.6116034E-01)
number of electron 674.0000008 magnetization 5.3551347
augmentation part 199.8835945 magnetization 3.4437134
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.269091 electrons x Angstroem
Tr[quadrupol] -14411.907327
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002118 eV
added-field ion interaction -16.816083 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53085E+00 rms(broyden)= 0.53083E+00
rms(prec ) = 0.55983E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2218
14.1508 2.3336 2.3336 2.2191 1.5506 1.5506 1.0021 1.0021 0.6573 0.6573
0.6256 0.6256 0.4007 0.4007 0.4876 0.4634 0.3604 0.1258 0.3044 0.2678
0.2515 0.2382 0.2382 0.1716 0.1954 0.1884 0.1875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.83400791
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400283.90284106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.14191206
PAW double counting = 62227.58905099 -60604.21064198
entropy T*S EENTRO = 0.00597005
eigenvalues EBANDS = -2335.06129215
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.91382217 eV
energy without entropy = -413.91979222 energy(sigma->0) = -413.91581219
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13966
total energy-change (2. order) :-0.1374877E+01 (-0.2694109E-01)
number of electron 674.0000008 magnetization 3.9293391
augmentation part 199.8825880 magnetization 3.0062305
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.518174 electrons x Angstroem
Tr[quadrupol] -14416.107024
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007855 eV
added-field ion interaction -41.658026 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36711E+00 rms(broyden)= 0.36709E+00
rms(prec ) = 0.39629E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1985
14.5711 2.3162 2.3162 2.1914 1.5617 1.5617 0.9928 0.9928 0.6574 0.6574
0.6428 0.6428 0.5410 0.4018 0.4018 0.3614 0.3533 0.1258 0.3044 0.2420
0.2420 0.2516 0.2495 0.2356 0.1961 0.1719 0.1876 0.1872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.98632866
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400346.21227682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.82156482
PAW double counting = 62193.17513433 -60569.97770344
entropy T*S EENTRO = 0.00745111
eigenvalues EBANDS = -2247.77920969
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.28869903 eV
energy without entropy = -415.29615014 energy(sigma->0) = -415.29118274
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10657
total energy-change (2. order) :-0.2740551E+00 (-0.2086599E-02)
number of electron 674.0000008 magnetization 4.3374656
augmentation part 199.8908131 magnetization 3.7377136
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.560169 electrons x Angstroem
Tr[quadrupol] -14416.764887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009180 eV
added-field ion interaction -48.376871 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34598E+00 rms(broyden)= 0.34598E+00
rms(prec ) = 0.38610E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1883
14.7618 2.3395 2.3395 2.1596 1.5861 1.5861 0.9736 0.9736 0.6568 0.6568
0.6340 0.6340 0.5841 0.4769 0.4769 0.3999 0.3999 0.1258 0.3660 0.3400
0.3056 0.2525 0.2443 0.2362 0.2114 0.1716 0.1954 0.1882 0.1843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.26615864
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400356.11330376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.53071652
PAW double counting = 62199.26923188 -60576.26511507
entropy T*S EENTRO = 0.00624187
eigenvalues EBANDS = -2230.94669621
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56275412 eV
energy without entropy = -415.56899599 energy(sigma->0) = -415.56483475
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10369
total energy-change (2. order) :-0.1043027E+00 (-0.9292412E-03)
number of electron 674.0000008 magnetization 4.4542380
augmentation part 199.9066409 magnetization 3.8122279
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.543442 electrons x Angstroem
Tr[quadrupol] -14416.456421
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008640 eV
added-field ion interaction -48.553726 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31568E+00 rms(broyden)= 0.31568E+00
rms(prec ) = 0.35241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2649
16.6193 2.4346 2.4346 1.8963 1.7947 1.7947 1.0825 1.0825 0.8626 0.8626
0.6569 0.6569 0.5852 0.5852 0.5647 0.5020 0.3996 0.3996 0.3568 0.1258
0.3017 0.3017 0.2511 0.2438 0.2360 0.1956 0.1879 0.1879 0.1718 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.08984356
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400349.52979333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.38114240
PAW double counting = 62216.01352841 -60593.20881308
entropy T*S EENTRO = 0.00552280
eigenvalues EBANDS = -2237.10849958
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.66705683 eV
energy without entropy = -415.67257963 energy(sigma->0) = -415.66889776
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12797
total energy-change (2. order) :-0.5179297E+00 (-0.5705927E-02)
number of electron 674.0000008 magnetization 3.1599166
augmentation part 199.9811568 magnetization 2.5468569
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.568832 electrons x Angstroem
Tr[quadrupol] -14416.430699
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009466 eV
added-field ion interaction -50.822209 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25289E+00 rms(broyden)= 0.25289E+00
rms(prec ) = 0.28078E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2986
18.2648 2.2900 2.2900 2.1029 2.1029 1.5601 1.2407 1.2407 0.8515 0.8515
0.6569 0.6569 0.6069 0.6069 0.5458 0.5458 0.3991 0.3991 0.3466 0.3466
0.1258 0.3067 0.2725 0.2518 0.2425 0.2365 0.1957 0.1879 0.1879 0.1721
0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.82053433
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400333.50404172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.65511375
PAW double counting = 62265.59656183 -60643.55585606
entropy T*S EENTRO = 0.00597890
eigenvalues EBANDS = -2249.89328953
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.18498651 eV
energy without entropy = -416.19096541 energy(sigma->0) = -416.18697948
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11750
total energy-change (2. order) :-0.2340232E+00 (-0.2700893E-02)
number of electron 674.0000008 magnetization 2.4119880
augmentation part 200.0343759 magnetization 2.0421239
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.622699 electrons x Angstroem
Tr[quadrupol] -14417.065711
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011344 eV
added-field ion interaction -53.777040 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19186E+00 rms(broyden)= 0.19186E+00
rms(prec ) = 0.22092E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3366
19.8176 2.3158 2.3158 2.1322 2.1322 1.4739 1.3818 1.3818 0.8892 0.8892
0.6577 0.6577 0.6715 0.6715 0.5569 0.5164 0.5164 0.3989 0.3989 0.3630
0.1258 0.3053 0.3053 0.2557 0.2506 0.2363 0.2414 0.1956 0.1879 0.1879
0.1720 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.86382609
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400328.50536209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.23881520
PAW double counting = 62285.36227091 -60663.79945023
entropy T*S EENTRO = 0.00425733
eigenvalues EBANDS = -2251.27337888
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41900967 eV
energy without entropy = -416.42326700 energy(sigma->0) = -416.42042878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10759
total energy-change (2. order) :-0.1606997E+00 (-0.1330335E-02)
number of electron 674.0000008 magnetization 2.0350553
augmentation part 200.0727916 magnetization 1.8100800
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.619595 electrons x Angstroem
Tr[quadrupol] -14417.148591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011231 eV
added-field ion interaction -51.660272 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17873E+00 rms(broyden)= 0.17873E+00
rms(prec ) = 0.21468E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3514
20.8378 2.4378 2.4378 2.0790 2.0790 1.5050 1.4462 1.4462 0.9265 0.9265
0.6584 0.6584 0.7053 0.7053 0.5930 0.5381 0.5381 0.3993 0.3993 0.3683
0.1258 0.3122 0.3122 0.2907 0.2518 0.2434 0.2358 0.2259 0.1957 0.1880
0.1880 0.1720 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.98070684
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400316.68755186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.94803609
PAW double counting = 62287.58669443 -60666.22140762
entropy T*S EENTRO = 0.00348868
eigenvalues EBANDS = -2264.87968798
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57970941 eV
energy without entropy = -416.58319809 energy(sigma->0) = -416.58087231
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10659
total energy-change (2. order) :-0.8783549E-01 (-0.9701677E-03)
number of electron 674.0000008 magnetization 1.9558431
augmentation part 200.1058932 magnetization 1.8078980
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.590899 electrons x Angstroem
Tr[quadrupol] -14416.861080
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010215 eV
added-field ion interaction -47.504667 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17304E+00 rms(broyden)= 0.17303E+00
rms(prec ) = 0.21229E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3410
21.1938 2.4618 2.4618 2.0662 2.0662 1.6344 1.4673 1.4673 0.9526 0.9526
0.6588 0.6588 0.7286 0.7286 0.5651 0.5651 0.5916 0.3995 0.3995 0.4123
0.1258 0.3472 0.3091 0.3091 0.2543 0.2491 0.2420 0.2364 0.1956 0.1880
0.1880 0.1700 0.1722 0.1754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.13732824
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400299.90609638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.74907543
PAW double counting = 62285.60210372 -60664.32924621
entropy T*S EENTRO = 0.00372376
eigenvalues EBANDS = -2285.61444548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66754490 eV
energy without entropy = -416.67126866 energy(sigma->0) = -416.66878615
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10759
total energy-change (2. order) :-0.5415109E-01 (-0.7656086E-03)
number of electron 674.0000008 magnetization 2.0799811
augmentation part 200.1296213 magnetization 1.9420221
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.542527 electrons x Angstroem
Tr[quadrupol] -14416.300048
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008611 eV
added-field ion interaction -41.997152 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15021E+00 rms(broyden)= 0.15021E+00
rms(prec ) = 0.18856E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3347
21.2207 2.5417 2.5417 2.0459 2.0459 1.9300 1.4144 1.4144 1.0249 1.0249
0.8177 0.8177 0.6579 0.6579 0.5846 0.5846 0.5492 0.5492 0.3991 0.3991
0.3560 0.3560 0.1258 0.3022 0.2965 0.2518 0.2469 0.2367 0.2398 0.1957
0.1880 0.1880 0.1720 0.1699 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.64644650
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400280.15911541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.60276533
PAW double counting = 62283.56600371 -60662.31210674
entropy T*S EENTRO = 0.00263652
eigenvalues EBANDS = -2310.75833792
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72169600 eV
energy without entropy = -416.72433252 energy(sigma->0) = -416.72257484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11370
total energy-change (2. order) :-0.1121799E+00 (-0.1023485E-02)
number of electron 674.0000008 magnetization 2.2104509
augmentation part 200.1487077 magnetization 2.0181316
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.448275 electrons x Angstroem
Tr[quadrupol] -14415.444735
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005879 eV
added-field ion interaction -25.338729 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12093E+00 rms(broyden)= 0.12092E+00
rms(prec ) = 0.14753E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3380
21.3831 2.6706 2.6706 2.3806 2.0427 2.0427 1.2877 1.2877 1.1775 1.1775
0.8660 0.8660 0.6576 0.6576 0.5657 0.5657 0.5783 0.5783 0.4574 0.3991
0.3991 0.3574 0.1258 0.3224 0.3068 0.2926 0.2514 0.2451 0.2377 0.2377
0.1957 0.1880 0.1880 0.1720 0.1698 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.30760174
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400247.92413998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.38609730
PAW double counting = 62284.23992352 -60662.95270715
entropy T*S EENTRO = 0.00261088
eigenvalues EBANDS = -2359.58327420
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83387588 eV
energy without entropy = -416.83648675 energy(sigma->0) = -416.83474617
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11964
total energy-change (2. order) :-0.1712166E+00 (-0.1351991E-02)
number of electron 674.0000008 magnetization 2.0991589
augmentation part 200.1735907 magnetization 1.8344685
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.312572 electrons x Angstroem
Tr[quadrupol] -14413.769639
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002858 eV
added-field ion interaction -14.870315 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89571E-01 rms(broyden)= 0.89568E-01
rms(prec ) = 0.10020E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3460
21.7052 2.8902 2.7226 2.7226 2.0572 2.0572 1.3238 1.3238 1.1972 1.1972
0.8807 0.8807 0.6578 0.6578 0.6227 0.6227 0.5645 0.5645 0.5599 0.3992
0.3992 0.3765 0.3589 0.1258 0.3057 0.3057 0.2737 0.2516 0.2440 0.2367
0.2398 0.1957 0.1880 0.1880 0.1720 0.1697 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.77903663
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400205.55048566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.08602019
PAW double counting = 62286.88655291 -60665.57513635
entropy T*S EENTRO = 0.00253795
eigenvalues EBANDS = -2412.32363020
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00509252 eV
energy without entropy = -417.00763048 energy(sigma->0) = -417.00593851
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11447
total energy-change (2. order) :-0.1596920E+00 (-0.8758309E-03)
number of electron 674.0000008 magnetization 2.0697234
augmentation part 200.1972838 magnetization 1.7787918
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.211347 electrons x Angstroem
Tr[quadrupol] -14412.140560
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001307 eV
added-field ion interaction -10.054654 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71550E-01 rms(broyden)= 0.71546E-01
rms(prec ) = 0.73715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3365
21.7250 3.0647 2.8358 2.8358 2.0594 2.0594 1.2861 1.2861 1.2536 1.2536
0.8752 0.8752 0.6580 0.6580 0.6208 0.6208 0.5940 0.5940 0.5334 0.5334
0.3991 0.3991 0.3694 0.1258 0.3425 0.3036 0.3036 0.2716 0.2512 0.2446
0.2371 0.2371 0.1957 0.1880 0.1880 0.1720 0.1697 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.59624906
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400168.44860220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81621090
PAW double counting = 62290.40617910 -60669.11085621
entropy T*S EENTRO = 0.00222569
eigenvalues EBANDS = -2454.11620284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.16478450 eV
energy without entropy = -417.16701019 energy(sigma->0) = -417.16552639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10684
total energy-change (2. order) :-0.3885564E-01 (-0.3168909E-03)
number of electron 674.0000008 magnetization 1.9335404
augmentation part 200.2077236 magnetization 1.6281061
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.152663 electrons x Angstroem
Tr[quadrupol] -14411.205117
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000682 eV
added-field ion interaction -7.262796 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71263E-01 rms(broyden)= 0.71262E-01
rms(prec ) = 0.75993E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3408
21.7405 3.0796 3.0796 2.9373 2.0683 2.0683 1.5065 1.5065 1.2084 1.2084
0.8530 0.8530 0.7913 0.7913 0.6578 0.6578 0.6126 0.6126 0.5715 0.5715
0.3992 0.3992 0.4031 0.1258 0.3505 0.3268 0.3030 0.2981 0.2628 0.2514
0.2442 0.2374 0.2374 0.1957 0.1880 0.1880 0.1720 0.1697 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.38873177
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400148.16066047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.72437915
PAW double counting = 62296.59592763 -60675.33271228
entropy T*S EENTRO = 0.00241194
eigenvalues EBANDS = -2477.11172987
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20364013 eV
energy without entropy = -417.20605207 energy(sigma->0) = -417.20444411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11381
total energy-change (2. order) : 0.2681061E-01 (-0.4868926E-03)
number of electron 674.0000008 magnetization 1.2536196
augmentation part 200.2216062 magnetization 0.9438000
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.061214 electrons x Angstroem
Tr[quadrupol] -14409.934074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000110 eV
added-field ion interaction -1.816346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63873E-01 rms(broyden)= 0.63871E-01
rms(prec ) = 0.66420E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3647
22.1218 3.6691 3.6691 2.0901 2.0901 2.1325 2.1325 1.4782 1.2889 1.2889
0.9434 0.9434 0.8333 0.8333 0.6579 0.6579 0.6240 0.6240 0.5689 0.5689
0.5293 0.3992 0.3992 0.3624 0.3588 0.1258 0.3057 0.3057 0.2855 0.2509
0.2509 0.2433 0.2373 0.2373 0.1957 0.1880 0.1880 0.1720 0.1697 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.83575384
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400119.52147679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.67949260
PAW double counting = 62311.09101940 -60689.91983405
entropy T*S EENTRO = 0.00206725
eigenvalues EBANDS = -2511.03386379
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17682953 eV
energy without entropy = -417.17889678 energy(sigma->0) = -417.17751861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11687
total energy-change (2. order) :-0.5711265E-01 (-0.5909619E-03)
number of electron 674.0000008 magnetization 0.4452064
augmentation part 200.2335197 magnetization 0.2336033
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.002691 electrons x Angstroem
Tr[quadrupol] -14408.701012
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.071824 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46545E-01 rms(broyden)= 0.46544E-01
rms(prec ) = 0.49700E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3956
22.6323 5.0804 2.9743 2.4973 2.4973 2.0931 2.0931 1.3310 1.3310 1.3456
1.0292 1.0292 0.8362 0.8362 0.6579 0.6579 0.6896 0.6279 0.6279 0.5703
0.5703 0.3991 0.3991 0.3935 0.3715 0.1258 0.3412 0.3056 0.3040 0.2777
0.2512 0.2463 0.2426 0.2369 0.2369 0.1957 0.1880 0.1880 0.1720 0.1697
0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.58038550
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400093.13424349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55274629
PAW double counting = 62322.00720999 -60700.93671462
entropy T*S EENTRO = 0.00159859
eigenvalues EBANDS = -2538.99493644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23394218 eV
energy without entropy = -417.23554077 energy(sigma->0) = -417.23447505
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11659
total energy-change (2. order) :-0.9437109E-01 (-0.6066081E-03)
number of electron 674.0000008 magnetization 0.2977924
augmentation part 200.2413022 magnetization 0.2364015
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.010904 electrons x Angstroem
Tr[quadrupol] -14408.089473
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.291011 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34013E-01 rms(broyden)= 0.34012E-01
rms(prec ) = 0.35679E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4055
22.7379 6.2691 2.6258 2.6258 2.3130 2.0923 2.0923 1.4918 1.3743 1.3743
1.0507 1.0507 0.8534 0.8534 0.9050 0.6579 0.6579 0.5709 0.5709 0.5975
0.5975 0.5051 0.3991 0.3991 0.3869 0.3554 0.1258 0.3272 0.3026 0.3026
0.2749 0.2514 0.2447 0.2417 0.2369 0.2369 0.1957 0.1880 0.1880 0.1720
0.1697 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.94321774
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400079.26073464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42260951
PAW double counting = 62322.66336266 -60701.63674047
entropy T*S EENTRO = 0.00105233
eigenvalues EBANDS = -2553.15109240
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32831327 eV
energy without entropy = -417.32936560 energy(sigma->0) = -417.32866405
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11285
total energy-change (2. order) :-0.7846507E-01 (-0.4079233E-03)
number of electron 674.0000008 magnetization 0.2485147
augmentation part 200.2404257 magnetization 0.2258114
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.030887 electrons x Angstroem
Tr[quadrupol] -14407.583512
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction 2.206658 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26309E-01 rms(broyden)= 0.26308E-01
rms(prec ) = 0.28728E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4122
22.8161 7.0367 2.6406 2.6406 2.0933 2.0933 1.8431 1.8431 1.3718 1.3718
1.3254 1.0819 1.0819 0.8439 0.8439 0.6578 0.6578 0.6145 0.6145 0.5708
0.5708 0.5821 0.3991 0.3991 0.4172 0.3732 0.1258 0.3458 0.3112 0.3005
0.3005 0.2693 0.2512 0.2454 0.2405 0.2366 0.2366 0.1957 0.1880 0.1880
0.1720 0.1697 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.85884026
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400070.08439069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34376382
PAW double counting = 62322.39617799 -60701.34604736
entropy T*S EENTRO = 0.00140249
eigenvalues EBANDS = -2564.26653685
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.40677834 eV
energy without entropy = -417.40818083 energy(sigma->0) = -417.40724584
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11545
total energy-change (2. order) :-0.6460447E-01 (-0.4241065E-03)
number of electron 674.0000008 magnetization 0.1105185
augmentation part 200.2366684 magnetization 0.1090065
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.036690 electrons x Angstroem
Tr[quadrupol] -14407.349810
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000039 eV
added-field ion interaction 1.854972 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26384E-01 rms(broyden)= 0.26383E-01
rms(prec ) = 0.31238E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4271
22.9619 7.6678 2.6507 2.6507 2.0927 2.0927 2.0593 2.0593 1.8107 1.3250
1.3250 1.0441 1.0441 0.8436 0.8436 0.6579 0.6579 0.6269 0.6269 0.6344
0.5701 0.5701 0.5285 0.3991 0.3991 0.3852 0.1258 0.3588 0.3396 0.3037
0.3037 0.2826 0.2620 0.2508 0.2454 0.2395 0.2367 0.2367 0.1957 0.1880
0.1880 0.1720 0.1697 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.50714198
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400066.58637002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29796256
PAW double counting = 62323.45168650 -60702.38355418
entropy T*S EENTRO = 0.00122615
eigenvalues EBANDS = -2567.44948781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47138282 eV
energy without entropy = -417.47260897 energy(sigma->0) = -417.47179154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11432
total energy-change (2. order) :-0.4638573E-01 (-0.2910924E-03)
number of electron 674.0000008 magnetization 0.0446171
augmentation part 200.2323953 magnetization 0.0667553
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.028914 electrons x Angstroem
Tr[quadrupol] -14407.165790
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 1.203003 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20212E-01 rms(broyden)= 0.20211E-01
rms(prec ) = 0.21740E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4388
23.2232 7.1802 2.8799 2.0774 2.0774 2.0916 1.8642 1.8642 1.1994 1.1994
0.8705 0.8705 0.7582 0.7582 0.6058 0.6058 0.6573 0.6573 0.5182 0.5182
0.4251 0.1185 0.3691 0.3691 0.3270 0.3034 0.3034 0.2986 0.1652 0.1711
0.1693 0.1960 0.1898 0.1883 0.2756 0.2495 0.2455 0.2400 0.2354 0.2372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.85518835
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400064.53005604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26323153
PAW double counting = 62323.48426388 -60702.41062007
entropy T*S EENTRO = 0.00131957
eigenvalues EBANDS = -2568.87110776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51776855 eV
energy without entropy = -417.51908812 energy(sigma->0) = -417.51820840
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10923
total energy-change (2. order) :-0.1392734E-01 (-0.1140133E-03)
number of electron 674.0000008 magnetization 0.0428609
augmentation part 200.2227967 magnetization 0.0737833
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.002984 electrons x Angstroem
Tr[quadrupol] -14407.309068
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.115266 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12992E-01 rms(broyden)= 0.12991E-01
rms(prec ) = 0.13844E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4661
23.1881 8.9887 2.8425 2.0715 2.0715 1.9554 1.9554 1.8048 1.2760 1.2760
1.0440 0.8738 0.8738 0.8128 0.6056 0.6056 0.6520 0.6520 0.5598 0.5598
0.4401 0.1188 0.3790 0.3790 0.3479 0.3129 0.3025 0.3025 0.2981 0.1652
0.1693 0.1711 0.1960 0.1897 0.1883 0.2728 0.2485 0.2355 0.2373 0.2449
0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.76747594
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400070.18697392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27475210
PAW double counting = 62315.75910569 -60694.60849077
entropy T*S EENTRO = 0.00118931
eigenvalues EBANDS = -2562.22876623
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.53169588 eV
energy without entropy = -417.53288519 energy(sigma->0) = -417.53209232
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11504
total energy-change (2. order) :-0.5192685E-01 (-0.1485335E-03)
number of electron 674.0000008 magnetization 0.0055791
augmentation part 200.2196504 magnetization 0.0247831
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.005710 electrons x Angstroem
Tr[quadrupol] -14407.017572
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.220554 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10130E-01 rms(broyden)= 0.10130E-01
rms(prec ) = 0.11902E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4732
23.2687 9.5926 2.8455 2.0603 2.0603 2.1479 2.1479 1.4939 1.4939 1.2746
1.2746 0.8683 0.8683 0.8383 0.6046 0.6046 0.6884 0.6448 0.6448 0.5785
0.4427 0.4427 0.3932 0.1329 0.3602 0.3459 0.3021 0.3021 0.3009 0.2980
0.1651 0.1687 0.1707 0.1959 0.1900 0.1887 0.2726 0.2475 0.2347 0.2430
0.2370 0.2397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.87276325
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400065.55181005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22158619
PAW double counting = 62317.17795561 -60696.02656666
entropy T*S EENTRO = 0.00126833
eigenvalues EBANDS = -2566.96883140
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58362273 eV
energy without entropy = -417.58489106 energy(sigma->0) = -417.58404551
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10857
total energy-change (2. order) :-0.3766655E-01 (-0.5017145E-04)
number of electron 674.0000008 magnetization -0.0345785
augmentation part 200.2198117 magnetization -0.0158304
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.005176 electrons x Angstroem
Tr[quadrupol] -14406.941235
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.369760 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81674E-02 rms(broyden)= 0.81671E-02
rms(prec ) = 0.89490E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4758
23.2910 9.9272 2.8844 2.0600 2.0600 2.3946 2.3946 1.5997 1.5997 1.2565
1.2565 0.8693 0.8693 0.8183 0.8183 0.6050 0.6050 0.6365 0.6365 0.5814
0.4700 0.4377 0.4377 0.1272 0.3746 0.3557 0.3432 0.3028 0.3028 0.2957
0.2951 0.1652 0.1704 0.1695 0.2722 0.1960 0.1898 0.1887 0.2477 0.2349
0.2372 0.2431 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.02196935
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400064.98993941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18484529
PAW double counting = 62315.72728662 -60694.57282387
entropy T*S EENTRO = 0.00129895
eigenvalues EBANDS = -2567.68393822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62128929 eV
energy without entropy = -417.62258823 energy(sigma->0) = -417.62172227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10829
total energy-change (2. order) :-0.3327489E-01 (-0.3485869E-04)
number of electron 674.0000008 magnetization -0.0249824
augmentation part 200.2202365 magnetization -0.0050436
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.011783 electrons x Angstroem
Tr[quadrupol] -14406.976224
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.666061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12877E-01 rms(broyden)= 0.12876E-01
rms(prec ) = 0.18695E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4926
23.1955 10.6255 2.8961 2.5758 2.5758 2.0674 2.0674 1.7717 1.7717 1.2861
1.2861 0.8667 0.8667 0.9409 0.9409 0.6060 0.6060 0.6699 0.6444 0.6444
0.5864 0.4373 0.4373 0.1266 0.4104 0.3566 0.3566 0.1652 0.1704 0.1695
0.1959 0.1897 0.1887 0.3205 0.3050 0.3050 0.2984 0.2765 0.2710 0.2476
0.2429 0.2402 0.2352 0.2363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.98614470
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400066.19158312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15423905
PAW double counting = 62313.65938269 -60692.50406148
entropy T*S EENTRO = 0.00131773
eigenvalues EBANDS = -2565.45001576
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.65456417 eV
energy without entropy = -417.65588191 energy(sigma->0) = -417.65500342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10926
total energy-change (2. order) :-0.3195699E-01 (-0.3146571E-04)
number of electron 674.0000008 magnetization 0.0223424
augmentation part 200.2205756 magnetization 0.0368683
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.026547 electrons x Angstroem
Tr[quadrupol] -14407.027205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction -1.421370 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13262E-01 rms(broyden)= 0.13262E-01
rms(prec ) = 0.19680E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3819
20.4327 7.5528 2.0522 2.0522 2.3025 2.3025 2.3111 1.3909 1.3909 1.2115
1.2115 0.7962 0.7962 0.7575 0.5750 0.5750 0.6677 0.6114 0.6114 0.4502
0.4084 0.4084 0.1236 0.3889 0.3489 0.1650 0.1673 0.1727 0.1888 0.1957
0.2145 0.3201 0.3006 0.3006 0.2899 0.2693 0.2479 0.2340 0.2390 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.23081884
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400067.80309556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12375408
PAW double counting = 62313.45929270 -60692.31548996
entropy T*S EENTRO = 0.00131261
eigenvalues EBANDS = -2563.07312588
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68652116 eV
energy without entropy = -417.68783377 energy(sigma->0) = -417.68695870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10356
total energy-change (2. order) : 0.5626553E-02 (-0.1162193E-04)
number of electron 674.0000008 magnetization 0.0349927
augmentation part 200.2201622 magnetization 0.0386018
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.026715 electrons x Angstroem
Tr[quadrupol] -14407.122889
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction -1.350663 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53796E-02 rms(broyden)= 0.53782E-02
rms(prec ) = 0.58142E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4194
20.3541 9.3405 2.5776 2.5776 2.0437 2.0437 2.1518 1.8528 1.2186 1.2186
1.2508 0.7813 0.7813 0.7581 0.6897 0.6712 0.6712 0.6024 0.5356 0.5356
0.0767 0.4178 0.4178 0.4048 0.3541 0.3541 0.1652 0.1680 0.1726 0.1876
0.1958 0.2143 0.3047 0.3047 0.2951 0.2749 0.2670 0.2467 0.2338 0.2397
0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.30152563
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400069.59916947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13090426
PAW double counting = 62314.14453631 -60693.00706636
entropy T*S EENTRO = 0.00129837
eigenvalues EBANDS = -2561.34293534
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68089461 eV
energy without entropy = -417.68219298 energy(sigma->0) = -417.68132740
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10680
total energy-change (2. order) :-0.1670178E-01 (-0.2068083E-04)
number of electron 674.0000008 magnetization 0.0183134
augmentation part 200.2198990 magnetization 0.0147242
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.036935 electrons x Angstroem
Tr[quadrupol] -14407.164569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction -2.197975 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48344E-02 rms(broyden)= 0.48340E-02
rms(prec ) = 0.55178E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4135
20.3569 9.7593 2.5916 2.5916 2.0624 2.0624 2.1925 1.8901 1.2243 1.2243
1.2207 0.8108 0.8108 0.7570 0.7570 0.7784 0.6163 0.6163 0.5072 0.5072
0.5495 0.0655 0.4083 0.4083 0.3943 0.3587 0.3385 0.1652 0.1681 0.1726
0.1958 0.1876 0.2154 0.3033 0.3033 0.2966 0.2718 0.2336 0.2466 0.2395
0.2423 0.2634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.45419433
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400071.23541354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11723552
PAW double counting = 62314.03396933 -60692.90106179
entropy T*S EENTRO = 0.00133673
eigenvalues EBANDS = -2558.85786897
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.69759639 eV
energy without entropy = -417.69893312 energy(sigma->0) = -417.69804197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8409
total energy-change (2. order) :-0.2314653E-02 (-0.4586222E-05)
number of electron 674.0000008 magnetization 0.0043205
augmentation part 200.2200246 magnetization 0.0017736
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.039535 electrons x Angstroem
Tr[quadrupol] -14407.162749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000046 eV
added-field ion interaction -2.824505 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38913E-02 rms(broyden)= 0.38911E-02
rms(prec ) = 0.47288E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4182
20.3559 10.1987 2.6396 2.6396 2.0584 2.0584 2.3248 1.8821 1.2372 1.2372
1.2316 1.2316 0.7875 0.7875 0.7486 0.7486 0.6494 0.6494 0.5450 0.5450
0.6048 0.0696 0.4169 0.4169 0.3998 0.3719 0.3487 0.1652 0.1681 0.1726
0.1876 0.1958 0.2121 0.3165 0.3016 0.3016 0.2872 0.2702 0.2585 0.2337
0.2465 0.2422 0.2394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.82765882
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400071.80577407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11569063
PAW double counting = 62313.97194105 -60692.83957855
entropy T*S EENTRO = 0.00135008
eigenvalues EBANDS = -2557.66121101
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.69991104 eV
energy without entropy = -417.70126112 energy(sigma->0) = -417.70036107
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7958
total energy-change (2. order) :-0.1530824E-02 (-0.4393788E-05)
number of electron 674.0000008 magnetization 0.0043395
augmentation part 200.2200342 magnetization 0.0036532
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.043927 electrons x Angstroem
Tr[quadrupol] -14407.189077
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000056 eV
added-field ion interaction -3.269312 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18540E-02 rms(broyden)= 0.18535E-02
rms(prec ) = 0.20507E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4215
20.3726 10.6178 2.7377 2.7377 2.0551 2.0551 2.4279 1.6950 1.6950 1.2703
1.2703 1.1959 0.7732 0.7732 0.7868 0.7504 0.7504 0.5634 0.5634 0.6107
0.5977 0.0757 0.4885 0.4041 0.4041 0.4014 0.3480 0.3480 0.1652 0.1681
0.1726 0.1876 0.1959 0.2101 0.2964 0.3047 0.3023 0.2853 0.2702 0.2562
0.2336 0.2466 0.2422 0.2394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.38284082
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400072.63273899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11527737
PAW double counting = 62313.93257706 -60692.80024625
entropy T*S EENTRO = 0.00134148
eigenvalues EBANDS = -2556.39050537
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70144187 eV
energy without entropy = -417.70278335 energy(sigma->0) = -417.70188903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7338
total energy-change (2. order) :-0.6692470E-03 (-0.2059953E-05)
number of electron 674.0000008 magnetization -0.0052314
augmentation part 200.2199756 magnetization -0.0052153
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.046357 electrons x Angstroem
Tr[quadrupol] -14407.193404
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000063 eV
added-field ion interaction -3.865109 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10526E-02 rms(broyden)= 0.10521E-02
rms(prec ) = 0.11601E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2849
13.4034 10.2388 3.0136 1.8996 1.8996 2.4151 1.9459 1.9459 1.6198 1.0562
0.9424 0.8204 0.8204 0.6955 0.6955 0.6923 0.5698 0.5698 0.5824 0.0592
0.4236 0.4236 0.3837 0.3490 0.3490 0.1652 0.1678 0.1727 0.1873 0.2022
0.3294 0.3047 0.2963 0.2752 0.2337 0.2519 0.2464 0.2387 0.2417 0.2693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.78703761
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400073.24423502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11560989
PAW double counting = 62313.95096294 -60692.81878292
entropy T*S EENTRO = 0.00134878
eigenvalues EBANDS = -2555.18406439
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70211111 eV
energy without entropy = -417.70345989 energy(sigma->0) = -417.70256071
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7200
total energy-change (2. order) :-0.7406916E-03 (-0.2079372E-05)
number of electron 674.0000008 magnetization -0.0075505
augmentation part 200.2199020 magnetization -0.0054326
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.049018 electrons x Angstroem
Tr[quadrupol] -14407.201635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000070 eV
added-field ion interaction -4.379517 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84436E-03 rms(broyden)= 0.84382E-03
rms(prec ) = 0.95048E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2974
13.9339 10.1948 3.4061 1.8868 1.8868 2.1735 2.1035 2.1035 1.8589 1.0634
0.9732 0.8204 0.8204 0.7062 0.7062 0.7309 0.5781 0.5781 0.5956 0.0597
0.5242 0.4256 0.4256 0.3806 0.3489 0.3489 0.1727 0.1678 0.1652 0.1872
0.2024 0.3156 0.3029 0.2946 0.2700 0.2693 0.2337 0.2514 0.2463 0.2386
0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.27262255
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400073.82208714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11550493
PAW double counting = 62314.00411088 -60692.87285575
entropy T*S EENTRO = 0.00134858
eigenvalues EBANDS = -2554.09150786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70285181 eV
energy without entropy = -417.70420038 energy(sigma->0) = -417.70330133
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6113
total energy-change (2. order) :-0.3426734E-03 (-0.7851678E-06)
number of electron 674.0000008 magnetization -0.0019314
augmentation part 200.2199496 magnetization 0.0004615
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.050678 electrons x Angstroem
Tr[quadrupol] -14407.209533
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000075 eV
added-field ion interaction -4.679061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83785E-03 rms(broyden)= 0.83733E-03
rms(prec ) = 0.10173E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3003
13.9084 10.5012 3.7754 1.8787 1.8787 2.2845 2.2845 1.8930 1.8930 1.1351
1.0155 0.9023 0.8073 0.8073 0.7113 0.7113 0.6641 0.5803 0.5803 0.5639
0.0600 0.4319 0.4319 0.3807 0.3490 0.3490 0.1652 0.1678 0.1727 0.1865
0.1989 0.3161 0.3035 0.2948 0.2799 0.2696 0.2696 0.2337 0.2384 0.2414
0.2469 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.97307316
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400074.20010353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11564551
PAW double counting = 62313.95277240 -60692.82130315
entropy T*S EENTRO = 0.00134831
eigenvalues EBANDS = -2553.41463918
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70319448 eV
energy without entropy = -417.70454279 energy(sigma->0) = -417.70364392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5369
total energy-change (2. order) :-0.2949005E-03 (-0.5345705E-06)
number of electron 674.0000008 magnetization -0.0020721
augmentation part 200.2198440 magnetization -0.0012477
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.052068 electrons x Angstroem
Tr[quadrupol] -14407.295321
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000079 eV
added-field ion interaction -3.253863 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85483E-03 rms(broyden)= 0.85435E-03
rms(prec ) = 0.11925E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2973
13.9028 10.4967 3.9588 1.8821 1.8821 2.3685 2.3685 1.8791 1.8791 1.1776
1.1776 1.0058 0.8009 0.8009 0.7072 0.7072 0.6984 0.5815 0.5815 0.6017
0.5583 0.0585 0.4122 0.4122 0.3810 0.3423 0.3423 0.1652 0.1677 0.1723
0.1866 0.1972 0.3051 0.3092 0.2931 0.2750 0.2689 0.2686 0.2491 0.2464
0.2336 0.2411 0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.39826763
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400074.45653948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11599790
PAW double counting = 62313.90272440 -60692.77013910
entropy T*S EENTRO = 0.00134989
eigenvalues EBANDS = -2554.58516261
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70348938 eV
energy without entropy = -417.70483927 energy(sigma->0) = -417.70393934
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4195
total energy-change (2. order) :-0.1217647E-03 (-0.1878454E-06)
number of electron 674.0000008 magnetization -0.0000843
augmentation part 200.2198714 magnetization 0.0006020
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.052299 electrons x Angstroem
Tr[quadrupol] -14407.336655
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000080 eV
added-field ion interaction -2.644129 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30031E-03 rms(broyden)= 0.29886E-03
rms(prec ) = 0.37261E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3020
13.9545 10.6685 4.1538 2.4662 2.4662 1.8709 1.8709 1.9317 1.9317 1.2668
1.2668 0.9739 0.8099 0.8099 0.7667 0.7667 0.7502 0.6415 0.5804 0.5804
0.5541 0.0536 0.4495 0.4495 0.3853 0.3718 0.3531 0.1652 0.1685 0.1721
0.1860 0.1947 0.3377 0.3112 0.3022 0.2927 0.2730 0.2688 0.2622 0.2335
0.2485 0.2471 0.2379 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.00800094
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400074.66517888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11617498
PAW double counting = 62313.84839854 -60692.71562321
entropy T*S EENTRO = 0.00135090
eigenvalues EBANDS = -2554.98674641
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70361114 eV
energy without entropy = -417.70496204 energy(sigma->0) = -417.70406144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4648
total energy-change (2. order) :-0.9174198E-04 (-0.1843994E-06)
number of electron 674.0000008 magnetization -0.0013804
augmentation part 200.2198593 magnetization -0.0011922
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.052432 electrons x Angstroem
Tr[quadrupol] -14407.352944
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000080 eV
added-field ion interaction -2.494419 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50802E-03 rms(broyden)= 0.50722E-03
rms(prec ) = 0.72979E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2194
10.8194 8.5340 4.2689 2.3569 2.3569 2.1669 1.9447 1.1377 1.1377 1.3217
1.0290 1.0290 0.8302 0.6341 0.6341 0.7082 0.7082 0.7067 0.5411 0.5411
0.0541 0.4446 0.4023 0.3840 0.3619 0.1652 0.1698 0.1853 0.1955 0.3391
0.3249 0.2976 0.2888 0.2706 0.2706 0.2339 0.2368 0.2530 0.2469 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.15771029
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400074.84950270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11641440
PAW double counting = 62313.81531955 -60692.68205849
entropy T*S EENTRO = 0.00135353
eigenvalues EBANDS = -2554.95295148
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70370289 eV
energy without entropy = -417.70505642 energy(sigma->0) = -417.70415406
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3467
total energy-change (2. order) :-0.4560587E-04 (-0.9322477E-07)
number of electron 674.0000008 magnetization 0.0005002
augmentation part 200.2198853 magnetization 0.0008133
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.052730 electrons x Angstroem
Tr[quadrupol] -14407.348600
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000081 eV
added-field ion interaction -2.665926 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19589E-03 rms(broyden)= 0.19381E-03
rms(prec ) = 0.24432E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2282
10.8179 8.6371 4.6608 2.6418 2.2647 2.1914 1.8823 1.5034 1.1402 1.1402
1.2424 1.0729 0.6363 0.6363 0.8032 0.7068 0.7068 0.7192 0.0490 0.5660
0.5660 0.4938 0.4494 0.3861 0.3753 0.1652 0.1699 0.1853 0.1956 0.3578
0.3364 0.3251 0.2973 0.2847 0.2706 0.2706 0.2296 0.2367 0.2511 0.2464
0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.98620271
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400074.93199908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11640147
PAW double counting = 62313.80428295 -60692.67096686
entropy T*S EENTRO = 0.00134841
eigenvalues EBANDS = -2554.69903009
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70374849 eV
energy without entropy = -417.70509690 energy(sigma->0) = -417.70419796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3167
total energy-change (2. order) :-0.1626067E-04 (-0.5183396E-07)
number of electron 674.0000008 magnetization 0.0009927
augmentation part 200.2198822 magnetization 0.0009169
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.053116 electrons x Angstroem
Tr[quadrupol] -14407.345824
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000083 eV
added-field ion interaction -2.843919 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37229E-03 rms(broyden)= 0.37122E-03
rms(prec ) = 0.51907E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2208
10.7834 8.8304 4.7795 2.6773 2.2809 2.1597 1.8087 1.8087 1.1329 1.1329
1.2545 1.0542 0.6362 0.6362 0.7945 0.7150 0.7150 0.7117 0.6777 0.0397
0.5379 0.5379 0.4510 0.3824 0.3824 0.1652 0.1699 0.1853 0.1953 0.3599
0.3449 0.3143 0.3143 0.2875 0.2856 0.2255 0.2689 0.2613 0.2358 0.2439
0.2439 0.2508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.80820867
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400075.04934169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11657971
PAW double counting = 62313.81861934 -60692.68543187
entropy T*S EENTRO = 0.00134879
eigenvalues EBANDS = -2554.40375969
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70376475 eV
energy without entropy = -417.70511354 energy(sigma->0) = -417.70421435
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2593
total energy-change (2. order) :-0.1747326E-04 (-0.1948018E-07)
number of electron 674.0000008 magnetization 0.0007095
augmentation part 200.2198866 magnetization 0.0005364
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.053378 electrons x Angstroem
Tr[quadrupol] -14407.340865
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000083 eV
added-field ion interaction -3.017179 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37062E-03 rms(broyden)= 0.36955E-03
rms(prec ) = 0.53084E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2259
10.7508 9.0728 4.8977 2.8126 2.3284 2.1178 1.9586 1.9586 1.1454 1.1454
1.2506 1.0418 0.6374 0.6374 0.8117 0.8117 0.7085 0.7085 0.7189 0.6200
0.0451 0.5452 0.5032 0.4511 0.3903 0.1652 0.1700 0.1853 0.1899 0.1947
0.3682 0.3588 0.3405 0.3205 0.3033 0.2871 0.2768 0.2699 0.2328 0.2374
0.2520 0.2495 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.63494694
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400075.11399939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11664199
PAW double counting = 62313.82061762 -60692.68755493
entropy T*S EENTRO = 0.00134866
eigenvalues EBANDS = -2554.16579513
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70378223 eV
energy without entropy = -417.70513089 energy(sigma->0) = -417.70423178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2855
total energy-change (2. order) :-0.1521959E-04 (-0.2709009E-07)
number of electron 674.0000008 magnetization 0.0001336
augmentation part 200.2198949 magnetization 0.0000181
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.053581 electrons x Angstroem
Tr[quadrupol] -14407.336123
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000084 eV
added-field ion interaction -3.188518 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18392E-03 rms(broyden)= 0.18175E-03
rms(prec ) = 0.26114E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2264
10.7765 9.2448 4.9205 2.9826 2.3980 2.0978 2.0978 1.9839 1.1495 1.1495
1.3204 1.0639 0.9377 0.6361 0.6361 0.7824 0.7014 0.7014 0.7117 0.6258
0.5915 0.5317 0.0567 0.4394 0.4394 0.3896 0.3708 0.3571 0.1652 0.1700
0.1736 0.1851 0.1947 0.3283 0.3115 0.3007 0.2830 0.2768 0.2684 0.2323
0.2374 0.2516 0.2425 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.46360773
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400075.18104205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11670295
PAW double counting = 62313.81799558 -60692.68502876
entropy T*S EENTRO = 0.00135052
eigenvalues EBANDS = -2553.92739542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70379745 eV
energy without entropy = -417.70514796 energy(sigma->0) = -417.70424762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2689
total energy-change (2. order) :-0.5688918E-05 (-0.1870440E-07)
number of electron 674.0000008 magnetization 0.0001336
augmentation part 200.2198949 magnetization 0.0000181
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.053685 electrons x Angstroem
Tr[quadrupol] -14407.329418
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000084 eV
added-field ion interaction -3.354863 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.29726206
Ewald energy TEWEN = 350182.73937869
-Hartree energ DENC = -400075.21223882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11672161
PAW double counting = 62313.82388524 -60692.69096384
entropy T*S EENTRO = 0.00135006
eigenvalues EBANDS = -2553.72983145
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70380313 eV
energy without entropy = -417.70515319 energy(sigma->0) = -417.70425315
--------------------------------------------------------------------------------------------------------
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 -73.8791 2 -73.8744 3 -73.8824 4 -73.8689 5 -73.8837
6 -73.8577 7 -73.8760 8 -73.8827 9 -73.8550 10 -73.8733
11 -73.8705 12 -73.8719 13 -73.8591 14 -73.8650 15 -73.8758
16 -73.8667 17 -74.3853 18 -74.3838 19 -74.3913 20 -74.3770
21 -74.3806 22 -74.3809 23 -74.3829 24 -74.3635 25 -74.3900
26 -74.3953 27 -74.3760 28 -74.3632 29 -74.3998 30 -74.3879
31 -74.3579 32 -74.3946 33 -74.3795 34 -74.3549 35 -74.3963
36 -74.3725 37 -74.3617 38 -74.3718 39 -74.3717 40 -74.3656
41 -74.3777 42 -74.3871 43 -74.3881 44 -74.3730 45 -74.3736
46 -74.3776 47 -74.3764 48 -74.3638 49 -73.9678 50 -73.8334
51 -74.0817 52 -73.8451 53 -73.8634 54 -73.8774 55 -73.8594
56 -73.8857 57 -73.8394 58 -73.8538 59 -73.8697 60 -73.8782
61 -73.8881 62 -73.8659 63 -73.8952 64 -73.8832 65 -41.0085
66 -41.0180 67 -40.0603 68 -40.6756 69 -77.5021 70 -77.0127
71 -76.2980 72 -76.6841 73 -94.5981
E-fermi : -0.2125 XC(G=0): -5.1681 alpha+bet : -5.3888
Fermi energy: -0.2124530460
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.8060 1.00000
2 -22.1684 1.00000
3 -21.5004 1.00000
4 -21.1799 1.00000
5 -10.1156 1.00000
6 -9.8118 1.00000
7 -9.7955 1.00000
8 -9.4195 1.00000
9 -8.4619 1.00000
10 -7.9800 1.00000
11 -7.9757 1.00000
12 -7.9709 1.00000
13 -7.9690 1.00000
14 -7.9648 1.00000
15 -7.9623 1.00000
16 -7.4592 1.00000
17 -7.3335 1.00000
18 -7.2895 1.00000
19 -7.0439 1.00000
20 -7.0410 1.00000
21 -7.0382 1.00000
22 -6.9153 1.00000
23 -6.8994 1.00000
24 -6.8981 1.00000
25 -6.8969 1.00000
26 -6.8949 1.00000
27 -6.8899 1.00000
28 -6.8855 1.00000
29 -6.8842 1.00000
30 -6.8822 1.00000
31 -6.7296 1.00000
32 -6.5382 1.00000
33 -6.5044 1.00000
34 -6.4371 1.00000
35 -6.4334 1.00000
36 -6.4210 1.00000
37 -6.1545 1.00000
38 -6.1442 1.00000
39 -6.1409 1.00000
40 -6.1363 1.00000
41 -6.1357 1.00000
42 -6.1308 1.00000
43 -6.1276 1.00000
44 -6.1268 1.00000
45 -6.1265 1.00000
46 -6.1220 1.00000
47 -6.1210 1.00000
48 -6.1196 1.00000
49 -6.1159 1.00000
50 -6.1149 1.00000
51 -6.1136 1.00000
52 -6.0457 1.00000
53 -6.0404 1.00000
54 -6.0393 1.00000
55 -5.9820 1.00000
56 -5.9787 1.00000
57 -5.9685 1.00000
58 -5.9642 1.00000
59 -5.9626 1.00000
60 -5.9582 1.00000
61 -5.8278 1.00000
62 -5.7889 1.00000
63 -5.7805 1.00000
64 -5.7784 1.00000
65 -5.7725 1.00000
66 -5.7700 1.00000
67 -5.6747 1.00000
68 -5.6513 1.00000
69 -5.6473 1.00000
70 -5.6451 1.00000
71 -5.6424 1.00000
72 -5.6414 1.00000
73 -5.5768 1.00000
74 -5.3074 1.00000
75 -5.3000 1.00000
76 -5.2990 1.00000
77 -5.2969 1.00000
78 -5.2954 1.00000
79 -5.2926 1.00000
80 -5.2263 1.00000
81 -5.2139 1.00000
82 -5.2104 1.00000
83 -5.1663 1.00000
84 -5.1413 1.00000
85 -5.1397 1.00000
86 -5.1380 1.00000
87 -5.1337 1.00000
88 -5.1094 1.00000
89 -5.1045 1.00000
90 -5.1036 1.00000
91 -5.0999 1.00000
92 -5.0981 1.00000
93 -5.0916 1.00000
94 -5.0876 1.00000
95 -4.8425 1.00000
96 -4.7217 1.00000
97 -4.6980 1.00000
98 -4.6955 1.00000
99 -4.6897 1.00000
100 -4.6847 1.00000
101 -4.6690 1.00000
102 -4.6416 1.00000
103 -4.6395 1.00000
104 -4.6373 1.00000
105 -4.6357 1.00000
106 -4.6321 1.00000
107 -4.6269 1.00000
108 -4.6241 1.00000
109 -4.6238 1.00000
110 -4.6209 1.00000
111 -4.6155 1.00000
112 -4.6084 1.00000
113 -4.5750 1.00000
114 -4.5052 1.00000
115 -4.4937 1.00000
116 -4.4926 1.00000
117 -4.4876 1.00000
118 -4.4855 1.00000
119 -4.4318 1.00000
120 -4.3519 1.00000
121 -4.2211 1.00000
122 -4.2135 1.00000
123 -4.2086 1.00000
124 -4.2035 1.00000
125 -4.1975 1.00000
126 -4.1939 1.00000
127 -4.1924 1.00000
128 -4.1879 1.00000
129 -4.1430 1.00000
130 -4.1172 1.00000
131 -4.1137 1.00000
132 -4.1038 1.00000
133 -4.0720 1.00000
134 -4.0537 1.00000
135 -4.0455 1.00000
136 -4.0423 1.00000
137 -4.0346 1.00000
138 -4.0337 1.00000
139 -4.0141 1.00000
140 -3.9132 1.00000
141 -3.9031 1.00000
142 -3.8978 1.00000
143 -3.8967 1.00000
144 -3.8926 1.00000
145 -3.8786 1.00000
146 -3.8742 1.00000
147 -3.8727 1.00000
148 -3.8646 1.00000
149 -3.7861 1.00000
150 -3.7633 1.00000
151 -3.7617 1.00000
152 -3.6746 1.00000
153 -3.6686 1.00000
154 -3.6664 1.00000
155 -3.6630 1.00000
156 -3.6489 1.00000
157 -3.6449 1.00000
158 -3.5709 1.00000
159 -3.5638 1.00000
160 -3.5608 1.00000
161 -3.4306 1.00000
162 -3.4185 1.00000
163 -3.4161 1.00000
164 -3.4133 1.00000
165 -3.4124 1.00000
166 -3.4011 1.00000
167 -3.3450 1.00000
168 -3.3409 1.00000
169 -3.3293 1.00000
170 -3.3174 1.00000
171 -3.3152 1.00000
172 -3.3064 1.00000
173 -3.3010 1.00000
174 -3.2983 1.00000
175 -3.2937 1.00000
176 -3.2573 1.00000
177 -3.2441 1.00000
178 -3.2388 1.00000
179 -3.2285 1.00000
180 -3.2235 1.00000
181 -3.2221 1.00000
182 -3.2200 1.00000
183 -3.2168 1.00000
184 -3.2157 1.00000
185 -3.2130 1.00000
186 -3.2102 1.00000
187 -3.2078 1.00000
188 -3.2047 1.00000
189 -3.1972 1.00000
190 -3.1941 1.00000
191 -3.1916 1.00000
192 -3.1886 1.00000
193 -3.1811 1.00000
194 -3.1777 1.00000
195 -3.1712 1.00000
196 -3.0854 1.00000
197 -3.0821 1.00000
198 -3.0783 1.00000
199 -3.0738 1.00000
200 -3.0713 1.00000
201 -3.0657 1.00000
202 -3.0340 1.00000
203 -3.0232 1.00000
204 -3.0182 1.00000
205 -3.0030 1.00000
206 -2.9956 1.00000
207 -2.9822 1.00000
208 -2.9566 1.00000
209 -2.9202 1.00000
210 -2.9182 1.00000
211 -2.9067 1.00000
212 -2.8982 1.00000
213 -2.8925 1.00000
214 -2.8820 1.00000
215 -2.8798 1.00000
216 -2.8706 1.00000
217 -2.7809 1.00000
218 -2.5107 1.00000
219 -2.5067 1.00000
220 -2.5056 1.00000
221 -2.5021 1.00000
222 -2.4963 1.00000
223 -2.4942 1.00000
224 -2.4475 1.00000
225 -2.4450 1.00000
226 -2.4437 1.00000
227 -2.4394 1.00000
228 -2.4372 1.00000
229 -2.4352 1.00000
230 -2.3953 1.00000
231 -2.3925 1.00000
232 -2.3878 1.00000
233 -2.3332 1.00000
234 -2.3217 1.00000
235 -2.2994 1.00000
236 -2.2640 1.00000
237 -2.2446 1.00000
238 -2.2426 1.00000
239 -2.2395 1.00000
240 -2.2333 1.00000
241 -2.2311 1.00000
242 -2.2204 1.00000
243 -2.1537 1.00000
244 -2.1508 1.00000
245 -2.1477 1.00000
246 -2.1438 1.00000
247 -2.1003 1.00000
248 -2.0418 1.00000
249 -1.8743 1.00000
250 -1.8650 1.00000
251 -1.8636 1.00000
252 -1.8446 1.00000
253 -1.8427 1.00000
254 -1.8402 1.00000
255 -1.7931 1.00000
256 -1.7867 1.00000
257 -1.7860 1.00000
258 -1.7703 1.00000
259 -1.7656 1.00000
260 -1.7624 1.00000
261 -1.7590 1.00000
262 -1.7540 1.00000
263 -1.7276 1.00000
264 -1.7269 1.00000
265 -1.7238 1.00000
266 -1.7222 1.00000
267 -1.7188 1.00000
268 -1.7104 1.00000
269 -1.5712 1.00000
270 -1.5641 1.00000
271 -1.5619 1.00000
272 -1.5461 1.00000
273 -1.5386 1.00000
274 -1.5344 1.00000
275 -1.5018 1.00000
276 -1.4969 1.00000
277 -1.4829 1.00000
278 -1.4772 1.00000
279 -1.4668 1.00000
280 -1.4488 1.00000
281 -1.4343 1.00000
282 -1.4264 1.00000
283 -1.4236 1.00000
284 -1.4199 1.00000
285 -1.4085 1.00000
286 -1.4023 1.00000
287 -1.3862 1.00000
288 -1.2897 1.00000
289 -1.2832 1.00000
290 -1.2749 1.00000
291 -1.2685 1.00000
292 -1.2662 1.00000
293 -1.2628 1.00000
294 -1.2503 1.00000
295 -1.1664 1.00000
296 -1.1609 1.00000
297 -1.1534 1.00000
298 -0.9823 1.00000
299 -0.9786 1.00000
300 -0.9433 1.00000
301 -0.7729 1.00000
302 -0.7639 1.00000
303 -0.7511 1.00000
304 -0.7443 1.00000
305 -0.7402 1.00000
306 -0.7374 1.00000
307 -0.6893 1.00000
308 -0.6871 1.00000
309 -0.6506 1.00000
310 -0.5580 1.00000
311 -0.5509 1.00000
312 -0.5490 1.00000
313 -0.5404 1.00000
314 -0.5261 1.00000
315 -0.4829 1.00000
316 -0.4391 1.00000
317 -0.4279 1.00000
318 -0.3816 1.00001
319 -0.3493 1.00038
320 -0.3472 1.00046
321 -0.3416 1.00080
322 -0.2395 0.89134
323 -0.2374 0.86936
324 -0.1923 0.18715
325 -0.1864 0.11811
326 -0.1790 0.05159
327 -0.1740 0.01830
328 -0.1705 0.00043
329 -0.1669 -0.01315
330 -0.1660 -0.01617
331 -0.1630 -0.02391
332 -0.1610 -0.02796
333 -0.1601 -0.02927
334 -0.1538 -0.03501
335 -0.1403 -0.03010
336 -0.1095 -0.00657
337 -0.1080 -0.00593
338 -0.1068 -0.00544
339 0.0274 -0.00000
340 0.0417 -0.00000
341 0.0446 -0.00000
342 0.0506 -0.00000
343 0.0653 -0.00000
344 0.0680 -0.00000
345 0.0689 -0.00000
346 0.0780 -0.00000
347 0.0870 -0.00000
348 0.0875 -0.00000
349 0.0886 -0.00000
350 0.0934 -0.00000
351 0.0965 -0.00000
352 0.1110 -0.00000
353 0.2046 -0.00000
354 0.3591 -0.00000
355 0.3648 -0.00000
356 0.3708 -0.00000
357 0.3921 -0.00000
358 0.3931 -0.00000
359 0.3961 -0.00000
360 0.4811 -0.00000
361 0.7309 -0.00000
362 0.7382 -0.00000
363 0.7733 -0.00000
364 1.5983 0.00000
365 1.8507 0.00000
366 1.8523 0.00000
367 1.8549 0.00000
368 1.8569 0.00000
369 1.8573 0.00000
370 1.8586 0.00000
371 2.1152 0.00000
372 2.1307 0.00000
373 2.1516 0.00000
374 2.1609 0.00000
375 2.1741 0.00000
376 2.1828 0.00000
377 2.1863 0.00000
378 2.1940 0.00000
379 2.3278 0.00000
380 2.3721 0.00000
381 2.3764 0.00000
382 2.3853 0.00000
383 2.3885 0.00000
384 2.4013 0.00000
385 2.4260 0.00000
386 2.5198 0.00000
387 2.5253 0.00000
388 2.5465 0.00000
389 2.8630 0.00000
390 2.8675 0.00000
391 2.8746 0.00000
392 3.4617 0.00000
393 3.4860 0.00000
394 3.4960 0.00000
395 3.5015 0.00000
396 3.5338 0.00000
397 3.5865 0.00000
398 4.2619 0.00000
399 4.3287 0.00000
400 4.3778 0.00000
401 4.4673 0.00000
402 4.4801 0.00000
403 4.5779 0.00000
404 4.7713 0.00000
405 5.1704 0.00000
406 5.2749 0.00000
407 5.2948 0.00000
408 5.3227 0.00000
409 5.3409 0.00000
410 5.3667 0.00000
411 5.4299 0.00000
412 5.4585 0.00000
413 5.5118 0.00000
414 5.6253 0.00000
415 5.7174 0.00000
416 5.8008 0.00000
417 5.8469 0.00000
418 5.8810 0.00000
419 5.8978 0.00000
420 5.9938 0.00000
421 6.0000 0.00000
422 6.0478 0.00000
423 6.1433 0.00000
424 6.2853 0.00000
425 6.3272 0.00000
426 6.3770 0.00000
427 6.4090 0.00000
428 6.4252 0.00000
429 6.4893 0.00000
430 6.5906 0.00000
431 6.6772 0.00000
432 6.7881 0.00000
433 6.8173 0.00000
434 6.8625 0.00000
435 6.9109 0.00000
436 7.0365 0.00000
437 7.0736 0.00000
438 7.1001 0.00000
439 7.1577 0.00000
440 7.1685 0.00000
441 7.1832 0.00000
442 7.1990 0.00000
443 7.2248 0.00000
444 7.2876 0.00000
445 7.3013 0.00000
446 7.3533 0.00000
447 7.4246 0.00000
448 7.4804 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.8059 1.00000
2 -22.1682 1.00000
3 -21.5002 1.00000
4 -21.1798 1.00000
5 -10.1154 1.00000
6 -9.7963 1.00000
7 -9.5675 1.00000
8 -9.4192 1.00000
9 -8.8873 1.00000
10 -8.2780 1.00000
11 -8.2754 1.00000
12 -8.2220 1.00000
13 -7.5926 1.00000
14 -7.4446 1.00000
15 -7.3857 1.00000
16 -7.3810 1.00000
17 -7.2561 1.00000
18 -7.0968 1.00000
19 -7.0637 1.00000
20 -7.0570 1.00000
21 -7.0518 1.00000
22 -7.0485 1.00000
23 -6.8732 1.00000
24 -6.8691 1.00000
25 -6.8142 1.00000
26 -6.7350 1.00000
27 -6.7123 1.00000
28 -6.7095 1.00000
29 -6.6802 1.00000
30 -6.6456 1.00000
31 -6.6440 1.00000
32 -6.5763 1.00000
33 -6.5503 1.00000
34 -6.5302 1.00000
35 -6.5159 1.00000
36 -6.4846 1.00000
37 -6.4300 1.00000
38 -6.4263 1.00000
39 -6.4121 1.00000
40 -6.3210 1.00000
41 -6.3111 1.00000
42 -6.3070 1.00000
43 -6.2838 1.00000
44 -6.2807 1.00000
45 -6.1818 1.00000
46 -6.1751 1.00000
47 -6.1629 1.00000
48 -6.1318 1.00000
49 -6.0751 1.00000
50 -6.0698 1.00000
51 -5.9997 1.00000
52 -5.9972 1.00000
53 -5.9835 1.00000
54 -5.9729 1.00000
55 -5.9611 1.00000
56 -5.9588 1.00000
57 -5.9431 1.00000
58 -5.9324 1.00000
59 -5.9160 1.00000
60 -5.9134 1.00000
61 -5.9071 1.00000
62 -5.8990 1.00000
63 -5.8923 1.00000
64 -5.8892 1.00000
65 -5.8283 1.00000
66 -5.8242 1.00000
67 -5.7559 1.00000
68 -5.7380 1.00000
69 -5.7026 1.00000
70 -5.6842 1.00000
71 -5.6461 1.00000
72 -5.6117 1.00000
73 -5.5710 1.00000
74 -5.5620 1.00000
75 -5.5585 1.00000
76 -5.4983 1.00000
77 -5.4812 1.00000
78 -5.4745 1.00000
79 -5.3690 1.00000
80 -5.3653 1.00000
81 -5.2604 1.00000
82 -5.2516 1.00000
83 -5.1904 1.00000
84 -5.1861 1.00000
85 -5.1574 1.00000
86 -5.1412 1.00000
87 -5.1296 1.00000
88 -5.0430 1.00000
89 -5.0376 1.00000
90 -5.0202 1.00000
91 -5.0148 1.00000
92 -4.9877 1.00000
93 -4.9644 1.00000
94 -4.9566 1.00000
95 -4.9465 1.00000
96 -4.9109 1.00000
97 -4.8596 1.00000
98 -4.8475 1.00000
99 -4.8236 1.00000
100 -4.7874 1.00000
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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) -37.64175
E6 (eV) : -19.8943
E8 (eV) : -17.7475
% 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 385858.78895385081.10280************ -292.65140 191.52962 152.24857
Hartree396037.69965395408.78609************ -138.39643 141.37049 173.66669
E(xc) -2991.13836 -2991.70991 -3010.99437 -0.55928 0.16888 -0.17579
Local ************************799935.80615 403.00278 -327.96189 -331.57381
n-local 306.98037 307.89334 241.62213 -1.37445 -0.06439 -0.53939
augment 3336.36731 3336.47157 3451.82366 1.05134 -0.51445 0.14544
Kinetic 9852.26299 9857.51710 10183.77148 26.82692 -4.71242 6.00110
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.61802 -39.55279 -26.57422 0.00573 -0.01519 -0.03624
-------------------------------------------------------------------------------------
Total -63.96495 -60.92285 0.59810 -2.09480 -0.19935 -0.26344
in kB -33.13749 -31.56151 0.30985 -1.08522 -0.10328 -0.13647
external pressure = -21.46 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899760 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000
5.543449800 9.601536890 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410480 0.000000000 0.000000000 0.034420552
length of vectors
11.086899760 11.086899762 29.052410480 0.104149993 0.104149993 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.366E+01 -.728E+00 0.107E+04 0.366E+01 0.740E+00 -.107E+04 0.117E-01 0.144E-02 -.287E+00 0.264E-03 0.256E-04 -.872E-02
-.820E+00 -.460E+01 0.107E+04 0.823E+00 0.456E+01 -.106E+04 0.643E-02 0.420E-01 -.337E+00 -.135E-03 0.985E-03 -.893E-02
0.227E+01 -.444E+00 0.106E+04 -.229E+01 0.426E+00 -.106E+04 -.336E-02 0.815E-02 -.219E+00 -.512E-03 0.120E-03 -.890E-02
0.229E+01 -.230E+01 0.106E+04 -.231E+01 0.225E+01 -.106E+04 0.249E-01 0.251E-01 -.281E+00 -.158E-03 0.356E-03 -.900E-02
-.334E+01 0.259E+01 0.106E+04 0.331E+01 -.258E+01 -.106E+04 0.335E-01 -.247E-01 -.372E+00 0.683E-03 -.399E-03 -.865E-02
-.237E+00 0.114E+01 0.106E+04 0.219E+00 -.113E+01 -.106E+04 0.291E-01 -.401E-02 -.318E+00 0.109E-03 -.340E-03 -.879E-02
-.115E+00 0.419E+01 0.106E+04 0.457E-01 -.418E+01 -.106E+04 0.479E-01 0.330E-02 -.289E+00 -.226E-03 -.591E-03 -.882E-02
-.220E+00 -.189E+01 0.106E+04 0.230E+00 0.191E+01 -.106E+04 -.120E-01 -.141E-01 -.289E+00 0.471E-03 0.126E-03 -.888E-02
0.566E+01 0.145E+02 -.758E+03 -.582E+01 -.144E+02 0.758E+03 0.137E+00 -.834E-01 0.741E-01 -.224E-03 -.198E-03 -.908E-02
0.121E+02 -.102E+02 -.763E+03 -.122E+02 0.101E+02 0.763E+03 0.846E-02 0.902E-01 0.212E+00 -.376E-03 0.286E-03 -.895E-02
0.150E+02 0.940E+01 -.799E+03 -.147E+02 -.924E+01 0.799E+03 -.282E+00 -.153E+00 -.571E-01 -.551E-03 -.256E-03 -.917E-02
0.536E+01 -.507E+01 -.778E+03 -.536E+01 0.506E+01 0.778E+03 -.350E-02 0.118E-01 0.388E+00 -.286E-04 0.853E-04 -.893E-02
-.122E+01 0.146E+02 -.774E+03 0.125E+01 -.145E+02 0.774E+03 -.328E-01 -.118E-01 0.429E+00 0.240E-03 -.510E-03 -.906E-02
-.126E+01 -.163E+01 -.785E+03 0.129E+01 0.164E+01 0.785E+03 -.202E-01 0.136E-02 0.425E+00 0.183E-03 0.828E-04 -.902E-02
0.383E+01 0.103E+02 -.782E+03 -.384E+01 -.103E+02 0.782E+03 0.140E-01 0.297E-01 0.384E+00 -.361E-03 -.340E-03 -.953E-02
0.563E+01 -.572E+01 -.774E+03 -.558E+01 0.574E+01 0.773E+03 -.397E-01 -.960E-02 0.488E+00 -.361E-04 0.194E-03 -.891E-02
-.120E+02 -.804E+01 -.769E+03 0.120E+02 0.801E+01 0.768E+03 0.327E-02 0.289E-01 0.377E+00 0.443E-03 0.173E-03 -.882E-02
-.135E+02 0.106E+02 -.746E+03 0.135E+02 -.107E+02 0.745E+03 -.776E-02 0.959E-01 0.449E+00 0.436E-03 -.500E-03 -.887E-02
-.580E+01 -.128E+02 -.733E+03 0.580E+01 0.129E+02 0.733E+03 -.702E-02 -.362E-01 0.343E+00 -.369E-04 0.368E-03 -.894E-02
-.478E+01 0.436E+01 -.776E+03 0.483E+01 -.442E+01 0.775E+03 -.482E-01 0.692E-01 0.479E+00 0.340E-03 -.544E-03 -.900E-02
-.601E+01 -.101E+02 -.774E+03 0.600E+01 0.101E+02 0.774E+03 0.126E-01 -.125E-01 0.439E+00 0.110E-04 0.532E-03 -.926E-02
0.105E+01 0.975E+00 -.784E+03 -.107E+01 -.933E+00 0.784E+03 0.172E-01 -.393E-01 0.430E+00 -.269E-03 0.141E-03 -.940E-02
0.156E+01 -.146E+02 -.759E+03 -.162E+01 0.147E+02 0.759E+03 0.585E-01 -.550E-01 0.538E+00 -.155E-03 0.621E-03 -.914E-02
-.353E+01 0.484E+01 -.783E+03 0.354E+01 -.484E+01 0.783E+03 -.798E-02 0.594E-02 0.357E+00 0.387E-03 -.124E-03 -.877E-02
-.259E+02 0.276E+02 -.239E+04 0.261E+02 -.278E+02 0.239E+04 -.211E+00 0.232E+00 0.198E+01 0.771E-05 -.108E-03 -.302E-02
0.115E+02 0.748E+02 -.258E+04 -.114E+02 -.751E+02 0.257E+04 -.830E-01 0.363E+00 0.993E+00 0.135E-03 -.177E-03 -.285E-02
0.631E+02 0.381E+02 -.247E+04 -.636E+02 -.384E+02 0.247E+04 0.453E+00 0.345E+00 0.232E+01 -.336E-03 0.163E-03 -.256E-02
-.287E+02 0.586E+02 -.259E+04 0.287E+02 -.587E+02 0.259E+04 -.248E-01 0.952E-01 0.627E+00 0.501E-03 -.467E-03 -.293E-02
0.114E+02 -.845E+02 -.250E+04 -.113E+02 0.850E+02 0.250E+04 -.123E+00 -.499E+00 0.846E+00 -.373E-03 0.343E-03 -.295E-02
0.519E+01 -.215E+02 -.262E+04 -.521E+01 0.215E+02 0.262E+04 0.203E-01 -.150E-01 0.886E+00 -.127E-03 0.236E-03 -.298E-02
0.446E+02 -.471E+02 -.258E+04 -.448E+02 0.473E+02 0.258E+04 0.149E+00 -.259E+00 0.725E+00 -.846E-04 0.279E-03 -.294E-02
0.281E+01 0.988E+01 -.263E+04 -.281E+01 -.991E+01 0.263E+04 0.339E-02 0.393E-01 0.941E+00 0.333E-03 -.248E-03 -.305E-02
0.271E+02 0.368E+02 -.262E+04 -.273E+02 -.371E+02 0.262E+04 0.115E+00 0.272E+00 0.109E+01 -.533E-03 0.710E-04 -.295E-02
0.290E+02 0.935E+01 -.261E+04 -.293E+02 -.936E+01 0.261E+04 0.294E+00 0.107E-01 0.106E+01 -.118E-03 -.132E-03 -.294E-02
-.103E+02 0.189E+02 -.263E+04 0.103E+02 -.189E+02 0.263E+04 -.634E-02 0.125E-01 0.929E+00 -.976E-04 -.131E-03 -.315E-02
-.582E+02 0.123E+02 -.256E+04 0.584E+02 -.123E+02 0.256E+04 -.210E+00 0.114E-01 0.706E+00 0.464E-03 -.316E-03 -.304E-02
-.642E+01 -.241E+01 -.263E+04 0.643E+01 0.240E+01 0.263E+04 -.169E-01 0.171E-01 0.950E+00 0.967E-04 -.289E-03 -.298E-02
-.431E+02 -.637E+02 -.255E+04 0.432E+02 0.637E+02 0.255E+04 -.109E+00 -.430E-01 0.386E+00 0.242E-03 0.296E-03 -.295E-02
-.141E+01 -.342E+02 -.262E+04 0.146E+01 0.342E+02 0.262E+04 -.523E-01 -.132E-01 0.920E+00 -.301E-03 0.328E-03 -.313E-02
-.144E+02 -.241E+02 -.262E+04 0.144E+02 0.241E+02 0.262E+04 0.204E-01 0.476E-02 0.950E+00 0.222E-03 0.150E-03 -.291E-02
-.572E+02 0.815E+02 -.280E+03 0.624E+02 -.884E+02 0.279E+03 -.492E+01 0.666E+01 0.145E+01 0.185E-04 -.506E-04 0.244E-03
-.495E+02 -.765E+02 -.268E+03 0.541E+02 0.842E+02 0.264E+03 -.409E+01 -.693E+01 0.297E+01 0.970E-05 0.217E-04 0.224E-03
-.445E+02 0.738E+01 -.311E+03 0.525E+02 -.795E+01 0.312E+03 -.782E+01 0.550E+00 -.998E+00 -.107E-04 -.626E-05 0.250E-03
0.399E+02 -.885E+02 -.316E+03 -.425E+02 0.974E+02 0.316E+03 0.243E+01 -.829E+01 -.486E+00 -.555E-04 0.536E-04 0.260E-03
0.199E+01 0.345E+02 -.173E+04 -.392E+02 -.354E+02 0.175E+04 0.365E+02 0.443E+00 -.184E+02 -.733E-04 -.768E-04 0.153E-02
0.147E+03 0.484E+02 -.187E+04 -.173E+03 -.844E+02 0.187E+04 0.258E+02 0.351E+02 -.206E+01 -.274E-03 0.110E-04 0.158E-02
-.317E+03 0.399E+02 -.145E+04 0.367E+03 -.431E+02 0.144E+04 -.492E+02 0.366E+01 0.809E+01 0.202E-03 -.143E-03 0.218E-02
0.160E+03 -.257E+03 -.146E+04 -.191E+03 0.306E+03 0.146E+04 0.288E+02 -.446E+02 -.725E+01 -.161E-03 0.155E-03 0.225E-02
0.784E+02 0.209E+03 -.149E+04 -.832E+02 -.217E+03 0.150E+04 0.576E+01 0.372E+01 -.222E+01 -.410E-04 -.186E-03 0.217E-02
-----------------------------------------------------------------------------------------------
-.332E+02 0.923E+01 0.194E+02 0.171E-12 0.142E-12 -.130E-10 0.332E+02 -.923E+01 -.191E+02 -.357E-03 -.225E-03 -.370E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.05612 6.38907 29.05095 -0.000887 0.001118 -0.072197
9.67127 8.78783 29.04833 0.001292 -0.003531 -0.066931
8.28650 6.38954 29.04991 0.000429 -0.000111 -0.080273
6.89938 8.79012 29.04500 0.000080 -0.000779 -0.082955
12.44326 3.98761 0.00599 -0.003051 -0.002240 -0.068624
11.05741 1.58882 29.05055 -0.008233 -0.003171 -0.081597
9.67208 3.98722 29.04796 -0.000848 -0.002299 -0.082891
2.74282 1.58911 0.00787 -0.003107 -0.001694 -0.068572
15.21317 8.79021 29.04490 0.000600 0.008673 -0.078101
13.82716 6.38828 0.00013 -0.001078 0.006418 -0.072060
12.44246 8.78837 29.04755 0.000160 -0.000119 -0.079791
5.51264 6.38923 29.04867 0.003527 0.002876 -0.076628
8.28602 1.58613 29.04943 0.007902 -0.002324 -0.082431
6.89915 3.98664 29.04831 0.005502 -0.000838 -0.070017
5.51260 1.58647 0.00442 0.005331 -0.003473 -0.071293
4.12609 3.98678 0.00610 0.001520 -0.000926 -0.081057
12.44323 7.18592 2.28386 -0.002804 -0.006914 0.082245
11.05963 4.78697 2.28511 0.003870 0.007700 0.072688
9.67294 7.18673 2.28628 0.000818 0.000351 0.086309
13.83242 4.78541 2.29691 0.023945 -0.014445 0.124075
11.05713 9.58673 2.28498 -0.008912 -0.000931 0.080517
4.13063 2.39004 2.30287 -0.009103 0.024339 0.108388
8.28884 9.58936 2.28262 0.008651 0.000422 0.075940
12.45363 2.39130 2.29712 0.029653 0.017039 0.099668
8.28686 4.78558 2.27710 0.008471 0.013266 0.064166
6.90089 7.18899 2.27658 0.009329 0.003412 0.070297
5.51406 4.78627 2.28385 -0.027708 -0.009174 0.106760
15.21447 7.18580 2.27812 0.002524 -0.024324 0.088634
9.67476 2.38722 2.28371 0.008730 -0.011441 0.071836
13.82896 9.58933 2.28271 0.011001 0.009388 0.069418
6.89639 2.38773 2.28419 -0.021573 0.007906 0.080997
16.60341 9.59284 2.27786 -0.001717 0.007687 0.069506
5.50547 3.18878 4.56035 -0.019358 -0.003916 -0.039685
4.13037 5.58362 4.55632 -0.000251 0.005016 -0.029991
2.75894 3.19263 4.59163 0.012222 0.011763 -0.006570
12.44254 5.58351 4.54957 0.001831 0.002205 -0.005547
6.90217 0.78608 4.54384 0.003342 0.008129 -0.010645
11.06127 7.98442 4.54470 0.003777 0.008676 -0.011862
4.12796 0.78024 4.55185 0.001176 0.009094 -0.006238
13.83383 7.98963 4.53501 0.002639 0.002984 -0.004909
9.67473 5.57936 4.54401 0.004950 0.005712 -0.022714
8.29140 3.17711 4.52863 -0.006208 0.013060 0.005639
6.90692 5.59220 4.52608 -0.004360 -0.004492 0.002063
11.06681 3.17993 4.54324 -0.005133 0.007938 -0.005248
8.28595 7.98929 4.53876 0.002143 0.006801 -0.013858
1.36094 0.79008 4.54493 -0.004672 0.002737 -0.010888
5.51369 7.99692 4.52437 -0.004126 -0.001198 -0.003694
9.67632 0.78653 4.54629 -0.000267 0.004120 -0.012204
6.90711 3.98109 6.78134 0.016336 -0.001028 -0.078194
5.51635 1.56210 6.84427 -0.000127 0.023218 -0.004473
4.10697 3.98947 6.91109 0.016012 -0.009894 -0.023304
8.29006 1.57499 6.85213 -0.005143 0.028432 -0.007134
5.52608 6.41174 6.80858 0.004202 -0.010749 0.012165
15.21746 8.78792 6.84388 -0.001579 0.008330 -0.015715
13.81640 6.40358 6.83465 -0.002299 0.002425 -0.002275
12.44495 8.78225 6.84637 0.001420 0.007148 -0.012104
2.73713 1.56503 6.85908 -0.001868 0.006773 -0.005914
12.42344 3.98394 6.85737 0.002875 0.004645 -0.011248
11.05891 1.57943 6.85168 -0.012635 0.006698 -0.013312
9.68189 3.97985 6.84094 -0.044608 0.014636 0.008987
9.67415 8.77819 6.84953 -0.003297 0.005043 -0.015833
8.29914 6.39060 6.84200 -0.027442 -0.026412 0.013209
6.90444 8.78477 6.84097 -0.005342 -0.000756 -0.015115
11.05633 6.38360 6.85109 -0.004943 0.009734 -0.015605
7.62340 3.48497 9.31694 0.213128 -0.312721 -0.126567
7.51661 5.01282 9.15439 0.485019 0.756295 -0.355203
5.27633 4.31452 9.33754 0.215993 -0.016285 0.023672
4.05271 5.28290 9.26809 -0.191300 0.660159 0.048919
7.03886 4.24353 9.49231 -0.743862 -0.469110 0.278367
4.29689 4.35093 9.21417 -0.124977 -0.825136 -0.151694
8.67218 4.33186 11.74611 0.793339 0.400041 0.110381
6.56126 5.56124 12.14978 -1.592684 3.582070 0.392624
7.25433 4.36906 11.98043 0.981764 -3.944043 0.005688
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000201 -0.004134
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.3455575652 eV
energy without entropy= -455.3469076247 energy(sigma->0) = -455.34600759
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.215 7.202 7.793
2 0.375 0.215 7.203 7.793
3 0.376 0.215 7.202 7.793
4 0.375 0.214 7.204 7.793
5 0.376 0.216 7.202 7.793
6 0.376 0.214 7.205 7.795
7 0.375 0.215 7.203 7.793
8 0.376 0.216 7.202 7.794
9 0.375 0.214 7.205 7.794
10 0.375 0.215 7.203 7.793
11 0.375 0.215 7.203 7.793
12 0.375 0.215 7.203 7.793
13 0.375 0.215 7.204 7.794
14 0.375 0.214 7.203 7.793
15 0.375 0.215 7.203 7.793
16 0.376 0.215 7.202 7.794
17 0.366 0.274 7.197 7.837
18 0.366 0.274 7.198 7.838
19 0.366 0.274 7.197 7.837
20 0.365 0.273 7.198 7.836
21 0.366 0.273 7.198 7.837
22 0.366 0.273 7.198 7.837
23 0.366 0.274 7.198 7.837
24 0.365 0.273 7.200 7.838
25 0.366 0.275 7.198 7.838
26 0.366 0.275 7.197 7.838
27 0.365 0.274 7.198 7.837
28 0.365 0.273 7.200 7.838
29 0.366 0.275 7.196 7.836
30 0.365 0.274 7.196 7.835
31 0.365 0.273 7.201 7.839
32 0.366 0.274 7.196 7.836
33 0.366 0.274 7.195 7.835
34 0.365 0.272 7.198 7.835
35 0.365 0.273 7.191 7.830
36 0.365 0.272 7.198 7.835
37 0.365 0.271 7.199 7.835
38 0.365 0.272 7.198 7.834
39 0.365 0.272 7.198 7.835
40 0.365 0.272 7.199 7.836
41 0.365 0.272 7.198 7.835
42 0.366 0.274 7.197 7.837
43 0.367 0.274 7.198 7.839
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.199 7.836
46 0.365 0.273 7.197 7.835
47 0.366 0.273 7.199 7.838
48 0.365 0.272 7.199 7.837
49 0.372 0.224 7.215 7.810
50 0.374 0.212 7.210 7.797
51 0.352 0.228 7.180 7.760
52 0.376 0.215 7.206 7.796
53 0.377 0.216 7.215 7.807
54 0.376 0.216 7.201 7.792
55 0.377 0.216 7.210 7.803
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.207 7.793
58 0.375 0.213 7.206 7.794
59 0.376 0.215 7.201 7.792
60 0.376 0.217 7.204 7.798
61 0.376 0.216 7.200 7.792
62 0.378 0.218 7.207 7.803
63 0.377 0.217 7.199 7.793
64 0.376 0.216 7.200 7.793
65 1.165 0.637 0.358 2.161
66 1.176 0.661 0.366 2.202
67 1.152 0.688 0.346 2.186
68 1.187 0.649 0.363 2.198
69 0.147 0.645 0.000 0.792
70 0.147 0.640 0.000 0.788
71 0.155 0.626 0.000 0.781
72 0.154 0.633 0.000 0.787
73 0.518 0.709 0.131 1.358
--------------------------------------------------
tot 29.49 21.53 462.40 513.43
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): 5814.774
User time (sec): 4725.620
System time (sec): 1089.154
Elapsed time (sec): 5826.006
Maximum memory used (kb): 217648.
Average memory used (kb): N/A
Minor page faults: 181474
Major page faults: 8
Voluntary context switches: 3761