iterations/neb1_max1_image04_iter2_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.24 02:11:50
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 13 2.77 4 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 31 2.79
27 2.79
15 0.415 0.165 0.000- 8 2.77 2 2.77 11 2.77 14 2.77 16 2.77 13 2.77 31 2.78 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 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78
8 2.79 5 2.79 35 2.80 6 2.81
25 0.498 0.498 0.078- 43 2.76 42 2.77 29 2.77 31 2.77 19 2.77 18 2.77 27 2.77 41 2.77
26 2.77 7 2.79 14 2.79 3 2.79
26 0.248 0.749 0.078- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.77 32 2.77 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 25 2.77 44 2.77 38 2.78
45 2.78 62 2.80 60 2.80 64 2.81
42 0.582 0.331 0.156- 29 2.75 31 2.76 48 2.76 49 2.76 37 2.77 25 2.77 41 2.77 44 2.78
43 2.78 33 2.79 60 2.82 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 2.75 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 28 2.76 48 2.76 26 2.76 40 2.77 46 2.77 45 2.77 43 2.78
53 2.78 34 2.78 54 2.81 63 2.81
48 0.832 0.082 0.156- 47 2.76 42 2.76 44 2.77 40 2.77 29 2.77 46 2.77 32 2.77 30 2.77
37 2.77 54 2.80 59 2.80 52 2.80
49 0.416 0.415 0.233- 66 2.66 65 2.68 33 2.74 42 2.76 43 2.77 60 2.78 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 0.97 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 0.97 67 0.99
71 0.557 0.451 0.404-
72 0.302 0.580 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)
0.664512930 0.665422670 0.999947380
0.414689900 0.915252220 0.999857240
0.414679570 0.665470850 0.999911190
0.164555530 0.915491450 0.999742080
0.914684540 0.415309800 0.000203700
0.914602740 0.165475640 0.999933310
0.664754680 0.415269080 0.999844110
0.164640060 0.165506190 0.000268310
0.914425210 0.915502110 0.999738960
0.914492650 0.665340000 0.000001870
0.664613230 0.915309170 0.999829900
0.164502820 0.665439020 0.999868780
0.664774300 0.165195410 0.999894680
0.414676340 0.415208670 0.999856470
0.414603650 0.165230690 0.000149540
0.164548630 0.415223950 0.000207240
0.748129930 0.748413830 0.078614220
0.748259490 0.498563730 0.078656910
0.498217200 0.748498200 0.078697800
0.998439490 0.498400000 0.079064870
0.498085940 0.998458650 0.078652770
0.248105560 0.248925380 0.079269380
0.248260390 0.998731940 0.078571260
0.998749700 0.249056020 0.079071230
0.498237840 0.498420090 0.078380980
0.248070810 0.748734530 0.078363300
0.248103110 0.498489260 0.078614850
0.998094160 0.748399400 0.078417140
0.748317840 0.248627830 0.078608740
0.747960840 0.998730060 0.078574440
0.497688360 0.248683240 0.078625560
0.998023120 0.999095500 0.078407310
0.330517660 0.332111140 0.156968050
0.081779190 0.581534350 0.156829750
0.082591470 0.332514460 0.158045690
0.831513400 0.581522920 0.156598040
0.581617380 0.081870970 0.156400620
0.581900440 0.831578990 0.156430320
0.331697080 0.081263140 0.156676480
0.831704040 0.832120700 0.156097240
0.582083170 0.581091210 0.156406310
0.582407320 0.330897970 0.155877840
0.331767290 0.582427060 0.155790190
0.832592920 0.331191050 0.156380300
0.331322790 0.832084940 0.156225940
0.081608420 0.082287580 0.156438350
0.080876310 0.832879270 0.155730940
0.831812850 0.081917770 0.156485310
0.415684910 0.414630420 0.233414850
0.416209480 0.162694950 0.235582890
0.162686990 0.415501640 0.237882450
0.665716050 0.164038500 0.235853540
0.164544370 0.667781560 0.234355650
0.914931310 0.915262770 0.235569350
0.912726340 0.666932680 0.235252010
0.665156650 0.914672250 0.235655260
0.165380900 0.162998770 0.236092470
0.913088570 0.414927930 0.236033560
0.915225480 0.164498800 0.235837820
0.666018750 0.414502990 0.235469100
0.415451120 0.914249320 0.235763770
0.415762540 0.665578700 0.235505750
0.165290080 0.914934190 0.235469140
0.664816740 0.664853400 0.235817450
0.506148390 0.362923580 0.320693400
0.416926760 0.522158850 0.315088150
0.251249220 0.449348950 0.321404700
0.090380090 0.550268200 0.319015010
0.413848100 0.441914770 0.326744520
0.161024170 0.453052210 0.317150340
0.556660160 0.451210110 0.404311200
0.301865150 0.579580480 0.418220070
0.427079580 0.454635230 0.412372070
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)
0.66451293 0.66542267 0.99994738
0.41468990 0.91525222 0.99985724
0.41467957 0.66547085 0.99991119
0.16455553 0.91549145 0.99974208
0.91468454 0.41530980 0.00020370
0.91460274 0.16547564 0.99993331
0.66475468 0.41526908 0.99984411
0.16464006 0.16550619 0.00026831
0.91442521 0.91550211 0.99973896
0.91449265 0.66534000 0.00000187
0.66461323 0.91530917 0.99982990
0.16450282 0.66543902 0.99986878
0.66477430 0.16519541 0.99989468
0.41467634 0.41520867 0.99985647
0.41460365 0.16523069 0.00014954
0.16454863 0.41522395 0.00020724
0.74812993 0.74841383 0.07861422
0.74825949 0.49856373 0.07865691
0.49821720 0.74849820 0.07869780
0.99843949 0.49840000 0.07906487
0.49808594 0.99845865 0.07865277
0.24810556 0.24892538 0.07926938
0.24826039 0.99873194 0.07857126
0.99874970 0.24905602 0.07907123
0.49823784 0.49842009 0.07838098
0.24807081 0.74873453 0.07836330
0.24810311 0.49848926 0.07861485
0.99809416 0.74839940 0.07841714
0.74831784 0.24862783 0.07860874
0.74796084 0.99873006 0.07857444
0.49768836 0.24868324 0.07862556
0.99802312 0.99909550 0.07840731
0.33051766 0.33211114 0.15696805
0.08177919 0.58153435 0.15682975
0.08259147 0.33251446 0.15804569
0.83151340 0.58152292 0.15659804
0.58161738 0.08187097 0.15640062
0.58190044 0.83157899 0.15643032
0.33169708 0.08126314 0.15667648
0.83170404 0.83212070 0.15609724
0.58208317 0.58109121 0.15640631
0.58240732 0.33089797 0.15587784
0.33176729 0.58242706 0.15579019
0.83259292 0.33119105 0.15638030
0.33132279 0.83208494 0.15622594
0.08160842 0.08228758 0.15643835
0.08087631 0.83287927 0.15573094
0.83181285 0.08191777 0.15648531
0.41568491 0.41463042 0.23341485
0.41620948 0.16269495 0.23558289
0.16268699 0.41550164 0.23788245
0.66571605 0.16403850 0.23585354
0.16454437 0.66778156 0.23435565
0.91493131 0.91526277 0.23556935
0.91272634 0.66693268 0.23525201
0.66515665 0.91467225 0.23565526
0.16538090 0.16299877 0.23609247
0.91308857 0.41492793 0.23603356
0.91522548 0.16449880 0.23583782
0.66601875 0.41450299 0.23546910
0.41545112 0.91424932 0.23576377
0.41576254 0.66557870 0.23550575
0.16529008 0.91493419 0.23546914
0.66481674 0.66485340 0.23581745
0.50614839 0.36292358 0.32069340
0.41692676 0.52215885 0.31508815
0.25124922 0.44934895 0.32140470
0.09038009 0.55026820 0.31901501
0.41384810 0.44191477 0.32674452
0.16102417 0.45305221 0.31715034
0.55666016 0.45121011 0.40431120
0.30186515 0.57958048 0.41822007
0.42707958 0.45463523 0.41237207
position of ions in cartesian coordinates (Angst):
11.05612541 6.38908031 29.05088174
9.67128009 8.78782795 29.04826296
8.28651508 6.38954292 29.04983034
6.89939156 8.79012493 29.04491728
12.44326483 3.98761237 0.00591798
11.05741480 1.58882046 29.05047297
9.67209180 3.98722139 29.04788150
2.74282310 1.58911379 0.00779505
15.21318063 8.79022728 29.04482664
13.82716723 6.38828655 0.00005433
12.44247070 8.78837476 29.04746866
5.51265408 6.38923730 29.04859822
8.28603849 1.58612982 29.04935068
6.89916343 3.98664136 29.04824059
5.51261714 1.58646857 0.00434450
4.12610729 3.98678807 0.00602082
12.44323604 7.18592300 2.28393259
11.05964097 4.78697805 2.28517284
9.67294635 7.18673308 2.28636079
13.83245392 4.78540599 2.29702506
11.05713429 9.58673756 2.28505256
4.13062682 2.39006622 2.30296657
8.28885843 9.58936157 2.28268450
12.45366735 2.39132056 2.29720983
8.28687974 4.78559888 2.27715640
6.90090848 7.18900221 2.27664276
5.51404450 4.78626302 2.28395089
15.21448441 7.18578445 2.27820694
9.67478078 2.38720928 2.28377338
13.82897681 9.58934351 2.28277688
6.89638402 2.38774130 2.28426204
16.60341804 9.59285230 2.27792135
5.50545760 3.18877736 4.56030022
4.13038416 5.58362351 4.55628227
2.75896057 3.19264985 4.59160826
12.44254883 5.58351377 4.54955054
6.90218120 0.78608714 4.54381501
11.06128823 7.98443635 4.54467787
4.12797041 0.78025104 4.55182941
13.83383865 7.98963760 4.53500109
9.67474771 5.57936869 4.54398032
8.29140786 3.17712907 4.52862699
6.90692586 5.59219490 4.52608055
11.06681520 3.17994308 4.54322467
8.28596366 7.98929425 4.53874014
1.36094144 0.79008723 4.54491116
5.51369196 7.99692104 4.52435919
9.67633273 0.78653649 4.54627546
6.90713985 3.98108927 6.78126403
5.51636407 1.56212156 6.84425082
4.10700683 3.98945432 6.91105858
8.29006630 1.57502171 6.85211386
5.52610049 6.41172928 6.80859654
15.21746494 8.78792925 6.84385745
13.81641327 6.40357873 6.83463796
12.44496480 8.78225935 6.84635335
2.73713696 1.56503870 6.85905535
12.42345360 3.98394583 6.85734387
11.05890399 1.57944130 6.85165715
9.68185964 3.97986575 6.84094495
9.67416013 8.77819857 6.84950582
8.29911972 6.39057844 6.84200972
6.90444630 8.78477438 6.84094611
11.05633800 6.38361445 6.85106536
7.62346511 3.48462414 9.31691630
7.51698657 5.01352746 9.15407027
5.27651826 4.31444052 9.33758127
4.05241914 5.28342042 9.26815502
7.03802474 4.24306097 9.49271592
4.29673101 4.34999751 9.21398186
8.67289599 4.33231052 11.74621494
6.55962396 5.56486336 12.15030114
7.25523607 4.36519693 11.98040265
--------------------------------------------------------------------------------------------------------
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) : 0.4220914E+04 (-0.2538692E+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] -14407.230493
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 = 1353.64137482
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400654.92980910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.87804624
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00126271
eigenvalues EBANDS = 2456.88423273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4220.91408067 eV
energy without entropy = 4220.91534338 energy(sigma->0) = 4220.91450158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4326709E+04 (-0.3932077E+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] -14407.230493
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 = 1353.64137482
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400654.92980910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.87804624
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00194763
eigenvalues EBANDS = -1869.82408765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.79492463 eV
energy without entropy = -105.79297700 energy(sigma->0) = -105.79427542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3212529E+03 (-0.3006461E+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] -14407.230493
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 = 1353.64137482
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400654.92980910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.87804624
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01394549
eigenvalues EBANDS = -2191.09283683
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.04778070 eV
energy without entropy = -427.06172619 energy(sigma->0) = -427.05242920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10840
total energy-change (2. order) :-0.8440047E+01 (-0.8341129E+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] -14407.230493
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 = 1353.64137482
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400654.92980910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.87804624
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01384205
eigenvalues EBANDS = -2199.53278063
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.48782793 eV
energy without entropy = -435.50166998 energy(sigma->0) = -435.49244195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11296
total energy-change (2. order) :-0.2831066E+00 (-0.2824049E+00)
number of electron 674.0000008 magnetization 69.8765018
augmentation part 188.3810459 magnetization 53.6303975
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.000146 electrons x Angstroem
Tr[quadrupol] -14407.230493
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) = 0.10118E+02 rms(broyden)= 0.10117E+02
rms(prec ) = 0.10192E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64137482
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400654.92980910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.87804624
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01387070
eigenvalues EBANDS = -2199.81591587
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.77093452 eV
energy without entropy = -435.78480523 energy(sigma->0) = -435.77555809
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9705
total energy-change (2. order) : 0.4627829E+02 (-0.1093997E+02)
number of electron 674.0000008 magnetization 67.0551252
augmentation part 199.5325085 magnetization 50.9833464
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.866924 electrons x Angstroem
Tr[quadrupol] -14394.597885
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021987 eV
added-field ion interaction 43.829735 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72881E+01 rms(broyden)= 0.72875E+01
rms(prec ) = 0.78198E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9154
0.9154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.45995823
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -399800.42846130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.60539156
PAW double counting = 52213.13116629 -50505.12918151
entropy T*S EENTRO = 0.01208873
eigenvalues EBANDS = -2966.73317704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.49264005 eV
energy without entropy = -389.50472878 energy(sigma->0) = -389.49666963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11454
total energy-change (2. order) :-0.4410477E+03 (-0.4770330E+02)
number of electron 674.0000008 magnetization 65.5293412
augmentation part 180.9777717 magnetization 44.9637955
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -6.789729 electrons x Angstroem
Tr[quadrupol] -14394.426973
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.348677 eV
added-field ion interaction -485.079375 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15181E+02 rms(broyden)= 0.15181E+02
rms(prec ) = 0.20460E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6122
1.0771 0.1474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 867.22415693
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400672.79081036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.01466012
PAW double counting = 56270.83166832 -54596.14733506
entropy T*S EENTRO = 0.00097349
eigenvalues EBANDS = -1965.26321173
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -830.54032332 eV
energy without entropy = -830.54129681 energy(sigma->0) = -830.54064782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10010
total energy-change (2. order) : 0.3299964E+03 (-0.1196996E+02)
number of electron 674.0000008 magnetization 62.7349206
augmentation part 195.6541982 magnetization 50.5484318
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 2.400503 electrons x Angstroem
Tr[quadrupol] -14409.711448
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.168581 eV
added-field ion interaction 128.526205 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92391E+01 rms(broyden)= 0.92387E+01
rms(prec ) = 0.10403E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6302
1.4060 0.3246 0.1600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1482.00983418
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400380.99711573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.39947054
PAW double counting = 58272.02516197 -56622.05019675
entropy T*S EENTRO = -0.00731512
eigenvalues EBANDS = -2516.51334143
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -500.54392737 eV
energy without entropy = -500.53661224 energy(sigma->0) = -500.54148899
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10156
total energy-change (2. order) : 0.8203855E+02 (-0.6807682E+01)
number of electron 674.0000008 magnetization 60.0944740
augmentation part 200.2092189 magnetization 49.6522289
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.303619 electrons x Angstroem
Tr[quadrupol] -14384.539475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002697 eV
added-field ion interaction -17.162053 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57746E+01 rms(broyden)= 0.57743E+01
rms(prec ) = 0.77112E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7127
1.6947 0.6574 0.3776 0.1211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.48746032
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -399750.68632801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.89494802
PAW double counting = 61060.11769709 -59439.66868165
entropy T*S EENTRO = -0.02235350
eigenvalues EBANDS = -2894.21769954
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.50538227 eV
energy without entropy = -418.48302877 energy(sigma->0) = -418.49793110
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10327
total energy-change (2. order) : 0.2637150E+02 (-0.4280889E+01)
number of electron 674.0000008 magnetization 58.4346499
augmentation part 199.8996184 magnetization 43.7642110
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -2.540404 electrons x Angstroem
Tr[quadrupol] -14413.740378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.188803 eV
added-field ion interaction -113.277874 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44639E+01 rms(broyden)= 0.44636E+01
rms(prec ) = 0.64114E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6860
1.8192 0.6134 0.5130 0.3600 0.1247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1240.18553261
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400424.32373519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.38291658
PAW double counting = 61566.56689621 -59938.84127640
entropy T*S EENTRO = -0.02734262
eigenvalues EBANDS = -2108.66644504
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.13387886 eV
energy without entropy = -392.10653624 energy(sigma->0) = -392.12476465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10288
total energy-change (2. order) : 0.9544211E+01 (-0.2299257E+01)
number of electron 674.0000008 magnetization 56.7308517
augmentation part 199.5390069 magnetization 40.1776952
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.068716 electrons x Angstroem
Tr[quadrupol] -14428.314586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033414 eV
added-field ion interaction -38.088636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42665E+01 rms(broyden)= 0.42663E+01
rms(prec ) = 0.53152E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6650
2.0946 0.6924 0.4263 0.4263 0.1260 0.2242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.53015998
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400665.91486668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.71732985
PAW double counting = 62048.96146461 -60422.70125106
entropy T*S EENTRO = -0.01993922
eigenvalues EBANDS = -1932.75214062
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.58966816 eV
energy without entropy = -382.56972893 energy(sigma->0) = -382.58302175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10023
total energy-change (2. order) : 0.7521710E+01 (-0.7872885E+00)
number of electron 674.0000008 magnetization 55.6544406
augmentation part 200.5556744 magnetization 39.3477737
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.177744 electrons x Angstroem
Tr[quadrupol] -14419.566703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000924 eV
added-field ion interaction -8.456020 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28505E+01 rms(broyden)= 0.28496E+01
rms(prec ) = 0.36148E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6413
2.0674 0.5556 0.5556 0.4655 0.4655 0.1255 0.2538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.19526592
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400460.04361617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13871623
PAW double counting = 62821.44249235 -61204.27093470
entropy T*S EENTRO = 0.00979268
eigenvalues EBANDS = -2149.12924951
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.06795821 eV
energy without entropy = -375.07775089 energy(sigma->0) = -375.07122244
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10160
total energy-change (2. order) : 0.2815441E+00 (-0.3468899E+00)
number of electron 674.0000008 magnetization 54.9907208
augmentation part 200.9102619 magnetization 39.0873573
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.215869 electrons x Angstroem
Tr[quadrupol] -14412.963851
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001363 eV
added-field ion interaction 11.557915 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22584E+01 rms(broyden)= 0.22583E+01
rms(prec ) = 0.28558E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6061
2.0763 0.5544 0.5544 0.5298 0.1256 0.3859 0.3859 0.2367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.20876126
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400312.43989050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.48159678
PAW double counting = 62725.13517497 -61107.71449000
entropy T*S EENTRO = -0.00315620
eigenvalues EBANDS = -2315.04398546
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.78641415 eV
energy without entropy = -374.78325795 energy(sigma->0) = -374.78536208
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10134
total energy-change (2. order) : 0.8225433E+00 (-0.1352014E+00)
number of electron 674.0000008 magnetization 53.4775330
augmentation part 200.9707425 magnetization 37.8013675
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.326360 electrons x Angstroem
Tr[quadrupol] -14409.187809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003116 eV
added-field ion interaction 16.500033 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14703E+01 rms(broyden)= 0.14702E+01
rms(prec ) = 0.17111E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6345
2.1091 0.7938 0.7938 0.5356 0.4528 0.4528 0.1256 0.2535 0.1940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.14912682
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400236.50343078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.82498445
PAW double counting = 62725.88139767 -61108.50733345
entropy T*S EENTRO = -0.01661714
eigenvalues EBANDS = -2393.38157347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.96387090 eV
energy without entropy = -373.94725376 energy(sigma->0) = -373.95833185
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10434
total energy-change (2. order) :-0.4220633E+01 (-0.1323209E+00)
number of electron 674.0000008 magnetization 51.4371660
augmentation part 201.1434216 magnetization 35.7572055
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.532975 electrons x Angstroem
Tr[quadrupol] -14402.660848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008310 eV
added-field ion interaction 22.175445 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12704E+01 rms(broyden)= 0.12703E+01
rms(prec ) = 0.13986E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6408
2.0804 0.9752 0.9752 0.5390 0.5390 0.3638 0.3638 0.1256 0.2340 0.2122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.81934484
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400107.93515023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.11158743
PAW double counting = 62798.85366435 -61182.10931189
entropy T*S EENTRO = -0.00941859
eigenvalues EBANDS = -2527.50479497
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.18450408 eV
energy without entropy = -378.17508548 energy(sigma->0) = -378.18136455
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10527
total energy-change (2. order) :-0.5292932E+01 (-0.1309698E+00)
number of electron 674.0000008 magnetization 48.3710217
augmentation part 201.0555267 magnetization 33.1788075
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.759175 electrons x Angstroem
Tr[quadrupol] -14400.392545
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016861 eV
added-field ion interaction 49.707626 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12733E+01 rms(broyden)= 0.12732E+01
rms(prec ) = 0.15003E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6695
1.8644 1.2372 1.2372 0.6612 0.6612 0.4094 0.4094 0.1256 0.3096 0.2595
0.1903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.34297487
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400063.04016950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.89654618
PAW double counting = 62788.77212858 -61170.53618697
entropy T*S EENTRO = -0.01296352
eigenvalues EBANDS = -2603.48934058
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47743597 eV
energy without entropy = -383.46447245 energy(sigma->0) = -383.47311479
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11414
total energy-change (2. order) :-0.6020317E+01 (-0.2439375E+00)
number of electron 674.0000008 magnetization 46.3766044
augmentation part 200.5883475 magnetization 31.8243218
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.929683 electrons x Angstroem
Tr[quadrupol] -14400.587965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025286 eV
added-field ion interaction 66.419435 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94540E+00 rms(broyden)= 0.94536E+00
rms(prec ) = 0.10029E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6765
1.8512 1.8512 0.9294 0.6731 0.6731 0.5939 0.3739 0.3739 0.1256 0.2581
0.2272 0.1874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1420.04635871
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400077.68488054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.15903176
PAW double counting = 62704.29451134 -61082.78144732
entropy T*S EENTRO = -0.00523555
eigenvalues EBANDS = -2611.11566612
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.49775273 eV
energy without entropy = -389.49251718 energy(sigma->0) = -389.49600755
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10397
total energy-change (2. order) :-0.2752424E+01 (-0.6822005E-01)
number of electron 674.0000008 magnetization 44.6307894
augmentation part 200.4936885 magnetization 30.4670958
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 1.046856 electrons x Angstroem
Tr[quadrupol] -14400.308853
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032061 eV
added-field ion interaction 81.037523 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63410E+00 rms(broyden)= 0.63408E+00
rms(prec ) = 0.64603E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6753
1.9261 1.9261 0.6567 0.6567 0.8297 0.7859 0.4112 0.4112 0.3703 0.1256
0.2461 0.2461 0.1875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1434.65767216
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400068.72692743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.12994113
PAW double counting = 62695.78729138 -61073.59922908
entropy T*S EENTRO = -0.01194020
eigenvalues EBANDS = -2636.07656017
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.25017722 eV
energy without entropy = -392.23823702 energy(sigma->0) = -392.24619716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10433
total energy-change (2. order) :-0.2323511E+01 (-0.3635678E-01)
number of electron 674.0000008 magnetization 41.8879215
augmentation part 200.5285591 magnetization 28.2723594
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 1.117089 electrons x Angstroem
Tr[quadrupol] -14398.701364
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.036507 eV
added-field ion interaction 79.808305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63544E+00 rms(broyden)= 0.63544E+00
rms(prec ) = 0.68115E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7075
2.1123 2.1123 0.8488 0.8488 0.6936 0.6936 0.6713 0.4054 0.4054 0.1256
0.3127 0.2530 0.2341 0.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1433.42400730
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400042.44422915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.33982777
PAW double counting = 62707.82832591 -61086.06238331
entropy T*S EENTRO = -0.01399599
eigenvalues EBANDS = -2661.23481604
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.57368853 eV
energy without entropy = -394.55969254 energy(sigma->0) = -394.56902320
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11492
total energy-change (2. order) :-0.2977406E+01 (-0.7867796E-01)
number of electron 674.0000008 magnetization 38.6185919
augmentation part 200.5373055 magnetization 25.9831098
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 1.143174 electrons x Angstroem
Tr[quadrupol] -14397.666179
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.038232 eV
added-field ion interaction 78.261131 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71641E+00 rms(broyden)= 0.71640E+00
rms(prec ) = 0.81359E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7319
2.3219 2.3219 1.0550 1.0550 0.6636 0.6636 0.6760 0.3947 0.3947 0.1256
0.3573 0.2883 0.2465 0.2266 0.1873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1431.87510865
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400026.31300532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.29905047
PAW double counting = 62674.28197963 -61052.59417733
entropy T*S EENTRO = -0.01418597
eigenvalues EBANDS = -2676.67543986
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.55109474 eV
energy without entropy = -397.53690877 energy(sigma->0) = -397.54636608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11986
total energy-change (2. order) :-0.2906400E+01 (-0.9617997E-01)
number of electron 674.0000008 magnetization 34.3430436
augmentation part 200.4679789 magnetization 22.8785528
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 1.124800 electrons x Angstroem
Tr[quadrupol] -14397.322631
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.037013 eV
added-field ion interaction 66.935311 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68502E+00 rms(broyden)= 0.68501E+00
rms(prec ) = 0.78394E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7730
2.8139 2.4446 1.2319 1.2319 0.6496 0.6496 0.6093 0.6093 0.3955 0.3955
0.1256 0.3350 0.2469 0.2369 0.1877 0.2044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1420.55050796
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400029.86151668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.32134266
PAW double counting = 62610.06752142 -60988.06569522
entropy T*S EENTRO = -0.01493777
eigenvalues EBANDS = -2663.04429223
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.45749488 eV
energy without entropy = -400.44255711 energy(sigma->0) = -400.45251562
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12412
total energy-change (2. order) :-0.3594460E+01 (-0.1352988E+00)
number of electron 674.0000008 magnetization 28.3380821
augmentation part 200.3120280 magnetization 18.4140731
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 1.005600 electrons x Angstroem
Tr[quadrupol] -14398.266005
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029584 eV
added-field ion interaction 56.841553 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58572E+00 rms(broyden)= 0.58571E+00
rms(prec ) = 0.66751E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8545
4.2426 2.3718 1.3606 1.3606 0.6591 0.6591 0.6802 0.6802 0.3986 0.3986
0.4219 0.1256 0.2970 0.2527 0.2340 0.1878 0.1964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1410.46417934
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400054.96103885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.73580897
PAW double counting = 62507.37801812 -60884.69009188
entropy T*S EENTRO = -0.01706031
eigenvalues EBANDS = -2629.55134549
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.05195510 eV
energy without entropy = -404.03489479 energy(sigma->0) = -404.04626833
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13047
total energy-change (2. order) :-0.4532165E+01 (-0.2028388E+00)
number of electron 674.0000008 magnetization 25.4267690
augmentation part 200.0911229 magnetization 17.9265028
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.728644 electrons x Angstroem
Tr[quadrupol] -14400.167228
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015532 eV
added-field ion interaction 36.838613 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63402E+00 rms(broyden)= 0.63401E+00
rms(prec ) = 0.75375E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8553
4.6951 2.4352 1.4013 1.4013 0.6650 0.6650 0.6648 0.6648 0.4823 0.3974
0.3974 0.1256 0.2881 0.2700 0.2301 0.2301 0.1875 0.1953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.47529008
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400098.76759614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.38820045
PAW double counting = 62366.90623435 -60743.43972104
entropy T*S EENTRO = -0.02553523
eigenvalues EBANDS = -2567.71056707
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.58411961 eV
energy without entropy = -408.55858438 energy(sigma->0) = -408.57560786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11624
total energy-change (2. order) :-0.1502697E+01 (-0.4773913E-01)
number of electron 674.0000008 magnetization 24.8596605
augmentation part 199.9920638 magnetization 18.7200958
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.629406 electrons x Angstroem
Tr[quadrupol] -14402.860453
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011589 eV
added-field ion interaction 54.356245 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56733E+00 rms(broyden)= 0.56732E+00
rms(prec ) = 0.64952E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8176
4.6629 2.4111 1.3893 1.3893 0.6638 0.6638 0.6744 0.6744 0.4916 0.3976
0.3976 0.1256 0.2968 0.2720 0.2372 0.2372 0.1876 0.1954 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1407.99686519
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400130.23275306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.20686601
PAW double counting = 62297.15237361 -60673.37327409
entropy T*S EENTRO = -0.02490492
eigenvalues EBANDS = -2554.40156391
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.08681618 eV
energy without entropy = -410.06191126 energy(sigma->0) = -410.07851454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10535
total energy-change (2. order) :-0.4626987E+00 (-0.3831584E-02)
number of electron 674.0000008 magnetization 25.5443562
augmentation part 199.9792022 magnetization 19.6895393
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.630317 electrons x Angstroem
Tr[quadrupol] -14403.847350
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011623 eV
added-field ion interaction 65.718754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53832E+00 rms(broyden)= 0.53832E+00
rms(prec ) = 0.60302E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8226
4.7054 2.3826 1.3729 1.3729 0.8017 0.6650 0.6650 0.6814 0.6814 0.5525
0.3969 0.3969 0.1256 0.3019 0.3019 0.2431 0.2375 0.1971 0.1873 0.1837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1419.35934087
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400136.99884690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.77625091
PAW double counting = 62284.22654041 -60660.41798209
entropy T*S EENTRO = -0.02601255
eigenvalues EBANDS = -2559.05838051
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.54951487 eV
energy without entropy = -410.52350232 energy(sigma->0) = -410.54084402
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10168
total energy-change (2. order) : 0.2093683E+00 (-0.1665388E-02)
number of electron 674.0000008 magnetization 28.0476734
augmentation part 199.9883195 magnetization 21.8056606
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.696754 electrons x Angstroem
Tr[quadrupol] -14403.835826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014202 eV
added-field ion interaction 78.882216 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51136E+00 rms(broyden)= 0.51136E+00
rms(prec ) = 0.56013E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8729
4.7611 2.2473 2.3318 1.3417 1.3417 0.6663 0.6663 0.7254 0.7254 0.6074
0.3982 0.3982 0.1256 0.3364 0.3364 0.2577 0.2577 0.2345 0.1972 0.1883
0.1858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1432.52022323
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400130.58545681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.92617885
PAW double counting = 62298.66791761 -60674.86305305
entropy T*S EENTRO = -0.02765491
eigenvalues EBANDS = -2578.56787644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.34014653 eV
energy without entropy = -410.31249162 energy(sigma->0) = -410.33092822
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12437
total energy-change (2. order) : 0.8674477E+00 (-0.1493119E-01)
number of electron 674.0000008 magnetization 31.1147936
augmentation part 200.0162459 magnetization 23.4257826
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.857011 electrons x Angstroem
Tr[quadrupol] -14403.286304
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021487 eV
added-field ion interaction 102.139541 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44023E+00 rms(broyden)= 0.44022E+00
rms(prec ) = 0.46098E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9474
4.9151 3.9889 2.2771 1.3286 1.3286 0.8113 0.8113 0.6652 0.6652 0.5809
0.5809 0.3956 0.3956 0.3710 0.1256 0.3044 0.2590 0.2458 0.2359 0.1877
0.1956 0.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1455.77026400
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400109.92617297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.72028875
PAW double counting = 62344.81125580 -60720.98937835
entropy T*S EENTRO = -0.02221061
eigenvalues EBANDS = -2622.42632044
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.47269883 eV
energy without entropy = -409.45048822 energy(sigma->0) = -409.46529529
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12397
total energy-change (2. order) :-0.7887839E-01 (-0.1022129E-01)
number of electron 674.0000008 magnetization 34.6222723
augmentation part 200.0452257 magnetization 25.5112867
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.866843 electrons x Angstroem
Tr[quadrupol] -14400.147332
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021983 eV
added-field ion interaction 69.688997 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55741E+00 rms(broyden)= 0.55741E+00
rms(prec ) = 0.63552E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0094
5.7602 4.9454 2.3323 1.3486 1.3486 0.8442 0.8442 0.6626 0.6626 0.6004
0.6004 0.4506 0.3956 0.3956 0.1256 0.3097 0.3097 0.2457 0.2457 0.2340
0.1878 0.1949 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1423.31922404
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400087.57140298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.90889162
PAW double counting = 62390.68998522 -60767.11340917
entropy T*S EENTRO = -0.01105258
eigenvalues EBANDS = -2612.36338836
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.55157722 eV
energy without entropy = -409.54052465 energy(sigma->0) = -409.54789303
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11992
total energy-change (2. order) : 0.9556655E+00 (-0.8580999E-02)
number of electron 674.0000008 magnetization 29.4949121
augmentation part 200.0580429 magnetization 19.3789150
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.934616 electrons x Angstroem
Tr[quadrupol] -14398.104982
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025555 eV
added-field ion interaction 58.406255 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63848E+00 rms(broyden)= 0.63848E+00
rms(prec ) = 0.70062E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8989
5.7010 2.0604 2.2655 1.2728 1.3730 1.3730 0.8407 0.8407 0.6633 0.6633
0.5872 0.5872 0.5055 0.3956 0.3956 0.1256 0.3193 0.3193 0.2483 0.2468
0.2349 0.1878 0.1951 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1412.03291000
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400068.07887082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.11129987
PAW double counting = 62414.56159809 -60791.03742525
entropy T*S EENTRO = -0.00949467
eigenvalues EBANDS = -2620.76550394
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.59591173 eV
energy without entropy = -408.58641706 energy(sigma->0) = -408.59274684
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13079
total energy-change (2. order) :-0.1434007E+01 (-0.2348372E-01)
number of electron 674.0000008 magnetization 19.9310272
augmentation part 200.0273851 magnetization 11.3940797
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.770573 electrons x Angstroem
Tr[quadrupol] -14401.548080
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017371 eV
added-field ion interaction 71.145835 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60027E+00 rms(broyden)= 0.60026E+00
rms(prec ) = 0.68448E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0505
9.0104 2.2632 1.9821 1.9821 1.4881 1.4881 0.9331 0.9331 0.6609 0.6609
0.6935 0.5444 0.5444 0.3944 0.3944 0.1256 0.3371 0.3145 0.2532 0.2451
0.2359 0.2233 0.1878 0.1952 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1424.78067310
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400105.68279177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.60712562
PAW double counting = 62365.19139099 -60741.66793019
entropy T*S EENTRO = -0.01570052
eigenvalues EBANDS = -2595.83226075
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.02991854 eV
energy without entropy = -410.01421802 energy(sigma->0) = -410.02468503
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15977
total energy-change (2. order) :-0.2395013E+01 (-0.1422719E+00)
number of electron 674.0000008 magnetization 11.6939945
augmentation part 199.9326847 magnetization 7.4428511
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.286139 electrons x Angstroem
Tr[quadrupol] -14406.865396
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002395 eV
added-field ion interaction 28.979962 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64745E+00 rms(broyden)= 0.64742E+00
rms(prec ) = 0.69097E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1671
12.0395 2.2667 2.2667 2.2563 1.5284 1.5284 0.9872 0.9872 0.6606 0.6606
0.5931 0.5802 0.5802 0.3949 0.3949 0.1256 0.3547 0.3547 0.3082 0.2502
0.2473 0.2350 0.1715 0.1956 0.1881 0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.62977635
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400200.29757602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.43818141
PAW double counting = 62241.32281934 -60617.87121283
entropy T*S EENTRO = -0.01979028
eigenvalues EBANDS = -2459.21670440
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.42493144 eV
energy without entropy = -412.40514115 energy(sigma->0) = -412.41833467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15192
total energy-change (2. order) :-0.1906657E+01 (-0.5803409E-01)
number of electron 674.0000008 magnetization 4.8698503
augmentation part 199.8748841 magnetization 3.1702393
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.273512 electrons x Angstroem
Tr[quadrupol] -14411.868462
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002189 eV
added-field ion interaction -16.276298 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49667E+00 rms(broyden)= 0.49665E+00
rms(prec ) = 0.51044E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2114
13.9515 2.3351 2.3351 2.2131 1.5486 1.5486 0.9902 0.9902 0.6607 0.6607
0.6176 0.6176 0.5133 0.3964 0.3964 0.4208 0.3484 0.1256 0.3059 0.2680
0.2508 0.2365 0.2384 0.1951 0.1879 0.1713 0.1850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.37372359
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400285.27798727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.68305592
PAW double counting = 62161.72961115 -60538.30944016
entropy T*S EENTRO = 0.01049097
eigenvalues EBANDS = -2329.13061778
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.33158858 eV
energy without entropy = -414.34207956 energy(sigma->0) = -414.33508558
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13866
total energy-change (2. order) :-0.1170601E+01 (-0.2415214E-01)
number of electron 674.0000008 magnetization 3.9651473
augmentation part 199.8759350 magnetization 3.1604278
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.527892 electrons x Angstroem
Tr[quadrupol] -14415.910511
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008153 eV
added-field ion interaction -40.864335 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37982E+00 rms(broyden)= 0.37981E+00
rms(prec ) = 0.42419E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1900
14.3262 2.3248 2.3248 2.1823 1.5619 1.5619 0.9764 0.9764 0.6606 0.6606
0.6292 0.6292 0.5586 0.3971 0.3971 0.1256 0.3634 0.2870 0.2870 0.3081
0.3081 0.2496 0.2496 0.2348 0.1955 0.1877 0.1715 0.1845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.77972263
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400345.93692977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.60427368
PAW double counting = 62132.93897379 -60509.72204906
entropy T*S EENTRO = 0.00624430
eigenvalues EBANDS = -2243.76200008
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.50218952 eV
energy without entropy = -415.50843382 energy(sigma->0) = -415.50427095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10592
total energy-change (2. order) :-0.8579490E-01 (-0.1551334E-02)
number of electron 674.0000008 magnetization 4.4262326
augmentation part 199.8832105 magnetization 3.8590416
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.551485 electrons x Angstroem
Tr[quadrupol] -14416.334335
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008898 eV
added-field ion interaction -45.981507 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36384E+00 rms(broyden)= 0.36383E+00
rms(prec ) = 0.41810E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1916
14.6910 2.3726 2.3726 2.1402 1.5935 1.5935 0.9520 0.9520 0.6576 0.6576
0.5679 0.5679 0.6098 0.6098 0.5982 0.3953 0.3953 0.3758 0.1256 0.3285
0.3101 0.2514 0.2453 0.2353 0.2209 0.1952 0.1878 0.1714 0.1820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.66180494
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400351.73400859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.50179006
PAW double counting = 62142.98946297 -60519.96715062
entropy T*S EENTRO = 0.00632074
eigenvalues EBANDS = -2232.63577890
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.58798441 eV
energy without entropy = -415.59430515 energy(sigma->0) = -415.59009132
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10537
total energy-change (2. order) :-0.1339177E+00 (-0.1251519E-02)
number of electron 674.0000008 magnetization 4.1463599
augmentation part 199.9042122 magnetization 3.5293687
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.533281 electrons x Angstroem
Tr[quadrupol] -14416.019726
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008320 eV
added-field ion interaction -46.054791 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33448E+00 rms(broyden)= 0.33448E+00
rms(prec ) = 0.38579E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2724
16.7894 2.4607 2.4607 1.8409 1.8409 1.8092 1.1041 1.1041 0.8661 0.8661
0.6612 0.6612 0.5638 0.5638 0.5348 0.5348 0.3951 0.3951 0.1256 0.3510
0.3001 0.3001 0.2486 0.2465 0.2349 0.1953 0.1878 0.1857 0.1719 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.58909904
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400343.85657991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.30647042
PAW double counting = 62163.38900880 -60540.61998337
entropy T*S EENTRO = 0.00515834
eigenvalues EBANDS = -2240.12465046
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.72190214 eV
energy without entropy = -415.72706048 energy(sigma->0) = -415.72362159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12768
total energy-change (2. order) :-0.4845156E+00 (-0.6180194E-02)
number of electron 674.0000008 magnetization 2.8631821
augmentation part 199.9858151 magnetization 2.3362386
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.572723 electrons x Angstroem
Tr[quadrupol] -14416.191436
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009596 eV
added-field ion interaction -49.461103 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27710E+00 rms(broyden)= 0.27709E+00
rms(prec ) = 0.32075E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3010
18.3328 2.3297 2.3297 2.1136 2.1136 1.5237 1.2295 1.2295 0.8664 0.8664
0.6609 0.6609 0.5883 0.5883 0.5378 0.5378 0.3947 0.3947 0.1256 0.3473
0.3473 0.3096 0.2629 0.2499 0.2443 0.2352 0.1953 0.1877 0.1845 0.1721
0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.18151025
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400330.20441942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.59964609
PAW double counting = 62211.20825031 -60589.23244965
entropy T*S EENTRO = 0.00520087
eigenvalues EBANDS = -2249.35373124
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20641779 eV
energy without entropy = -416.21161866 energy(sigma->0) = -416.20815141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11493
total energy-change (2. order) :-0.1629707E+00 (-0.2494461E-02)
number of electron 674.0000008 magnetization 1.9875135
augmentation part 200.0307640 magnetization 1.7050428
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.617261 electrons x Angstroem
Tr[quadrupol] -14416.671991
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011147 eV
added-field ion interaction -53.307395 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21469E+00 rms(broyden)= 0.21469E+00
rms(prec ) = 0.25967E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3525
20.2290 2.3380 2.3380 2.1456 2.1456 1.4706 1.3902 1.3902 0.8981 0.8981
0.6615 0.6615 0.6737 0.6737 0.5845 0.5044 0.5044 0.3943 0.3943 0.3604
0.1256 0.3042 0.3042 0.2350 0.2529 0.2490 0.2427 0.1953 0.1877 0.1845
0.1718 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.33366817
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400325.92821993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.26887074
PAW double counting = 62226.60407544 -60605.03942945
entropy T*S EENTRO = 0.00397244
eigenvalues EBANDS = -2249.20190094
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36938853 eV
energy without entropy = -416.37336097 energy(sigma->0) = -416.37071267
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10738
total energy-change (2. order) :-0.1799785E+00 (-0.1489800E-02)
number of electron 674.0000008 magnetization 1.7152221
augmentation part 200.0741774 magnetization 1.6011914
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.615620 electrons x Angstroem
Tr[quadrupol] -14416.692516
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011087 eV
added-field ion interaction -51.328929 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19769E+00 rms(broyden)= 0.19769E+00
rms(prec ) = 0.24690E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3620
21.0739 2.3908 2.3908 2.1107 2.1107 1.5825 1.4536 1.4536 0.9261 0.9261
0.6622 0.6622 0.7105 0.7105 0.6086 0.5243 0.5243 0.3949 0.3949 0.3871
0.1256 0.3318 0.3065 0.3065 0.2507 0.2458 0.2356 0.2356 0.1953 0.1877
0.1844 0.1719 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.31219380
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400311.77665080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.94285921
PAW double counting = 62227.21845394 -60605.85309066
entropy T*S EENTRO = 0.00321936
eigenvalues EBANDS = -2264.98592681
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.54936698 eV
energy without entropy = -416.55258634 energy(sigma->0) = -416.55044010
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10629
total energy-change (2. order) :-0.1039351E+00 (-0.9733647E-03)
number of electron 674.0000008 magnetization 1.7660880
augmentation part 200.1071970 magnetization 1.7068736
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.576181 electrons x Angstroem
Tr[quadrupol] -14416.216163
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009712 eV
added-field ion interaction -46.321466 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18657E+00 rms(broyden)= 0.18657E+00
rms(prec ) = 0.23659E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3446
21.2012 2.3955 2.3955 2.0996 2.0996 1.7163 1.4745 1.4745 0.9481 0.9481
0.6626 0.6626 0.7495 0.7495 0.5527 0.5527 0.5806 0.4508 0.3950 0.3950
0.1256 0.3440 0.3120 0.3120 0.2553 0.2457 0.2457 0.2346 0.2280 0.1953
0.1877 0.1843 0.1720 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.32103107
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400291.20922421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.72084286
PAW double counting = 62223.52225996 -60602.21628215
entropy T*S EENTRO = 0.00314502
eigenvalues EBANDS = -2290.38464964
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.65330211 eV
energy without entropy = -416.65644713 energy(sigma->0) = -416.65435045
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10498
total energy-change (2. order) :-0.5367223E-01 (-0.5426037E-03)
number of electron 674.0000008 magnetization 1.9435789
augmentation part 200.1231475 magnetization 1.8632114
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.533510 electrons x Angstroem
Tr[quadrupol] -14415.685995
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008327 eV
added-field ion interaction -41.299165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16865E+00 rms(broyden)= 0.16865E+00
rms(prec ) = 0.21404E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3362
21.2475 2.4930 2.4930 2.0808 2.0808 1.9694 1.4209 1.4209 0.9921 0.9921
0.8735 0.8735 0.6619 0.6619 0.5628 0.5628 0.5483 0.5483 0.3946 0.3946
0.1256 0.3575 0.3575 0.2998 0.2981 0.2498 0.2473 0.2353 0.2393 0.1953
0.1877 0.1847 0.1705 0.1723 0.1739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.34471770
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400274.53128238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.59949933
PAW double counting = 62223.06395614 -60601.76115386
entropy T*S EENTRO = 0.00261106
eigenvalues EBANDS = -2312.01489732
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.70697434 eV
energy without entropy = -416.70958540 energy(sigma->0) = -416.70784469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11519
total energy-change (2. order) :-0.1150805E+00 (-0.9994687E-03)
number of electron 674.0000008 magnetization 2.0779083
augmentation part 200.1455522 magnetization 1.9272346
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.439065 electrons x Angstroem
Tr[quadrupol] -14414.800756
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005640 eV
added-field ion interaction -24.818125 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13336E+00 rms(broyden)= 0.13335E+00
rms(prec ) = 0.16609E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3355
21.3952 2.6378 2.6378 2.2960 2.0785 2.0785 1.2822 1.2822 1.1835 1.1835
0.8837 0.8837 0.6616 0.6616 0.5702 0.5702 0.5426 0.5426 0.4768 0.3945
0.3945 0.3566 0.1256 0.3091 0.3091 0.2967 0.2502 0.2456 0.2356 0.2356
0.1953 0.1877 0.1844 0.1720 0.1705 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.82844495
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400241.78376170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.37092266
PAW double counting = 62224.81156395 -60603.49877768
entropy T*S EENTRO = 0.00248703
eigenvalues EBANDS = -2361.14250902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82205482 eV
energy without entropy = -416.82454185 energy(sigma->0) = -416.82288383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11545
total energy-change (2. order) :-0.1525622E+00 (-0.9425640E-03)
number of electron 674.0000008 magnetization 2.0417416
augmentation part 200.1657217 magnetization 1.8187154
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.336762 electrons x Angstroem
Tr[quadrupol] -14413.250137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003318 eV
added-field ion interaction -21.044984 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96445E-01 rms(broyden)= 0.96443E-01
rms(prec ) = 0.11236E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3362
21.6328 2.7325 2.7325 2.5524 2.0906 2.0906 1.3157 1.3157 1.2298 1.2298
0.8813 0.8813 0.6616 0.6616 0.6183 0.6183 0.5359 0.5359 0.5488 0.3947
0.3947 0.3832 0.3514 0.1256 0.3052 0.3052 0.2712 0.2504 0.2449 0.2353
0.2385 0.1953 0.1877 0.1844 0.1719 0.1704 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.60390755
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400206.67095828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.10508838
PAW double counting = 62227.34703260 -60606.02546427
entropy T*S EENTRO = 0.00251746
eigenvalues EBANDS = -2399.92631549
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97461706 eV
energy without entropy = -416.97713452 energy(sigma->0) = -416.97545621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11164
total energy-change (2. order) :-0.1735094E+00 (-0.6384867E-03)
number of electron 674.0000008 magnetization 1.9616746
augmentation part 200.1862794 magnetization 1.6984648
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.240992 electrons x Angstroem
Tr[quadrupol] -14411.976737
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001699 eV
added-field ion interaction -12.903055 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72625E-01 rms(broyden)= 0.72623E-01
rms(prec ) = 0.78200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3375
21.7059 2.9554 2.9554 2.5798 2.0997 2.0997 1.3975 1.3975 1.2471 1.2471
0.8635 0.8635 0.6618 0.6618 0.6840 0.6840 0.5549 0.5549 0.5445 0.5445
0.3946 0.3946 0.3613 0.1256 0.3397 0.3017 0.3017 0.2630 0.2499 0.2455
0.2351 0.2351 0.1953 0.1877 0.1844 0.1720 0.1705 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.74745553
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400175.14950452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.83360798
PAW double counting = 62230.97807115 -60609.67226059
entropy T*S EENTRO = 0.00222088
eigenvalues EBANDS = -2439.47729193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14812650 eV
energy without entropy = -417.15034738 energy(sigma->0) = -417.14886680
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10902
total energy-change (2. order) :-0.9305307E-01 (-0.4224285E-03)
number of electron 674.0000008 magnetization 1.7879427
augmentation part 200.1993784 magnetization 1.5063991
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.167062 electrons x Angstroem
Tr[quadrupol] -14410.857954
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000817 eV
added-field ion interaction -8.446261 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61331E-01 rms(broyden)= 0.61329E-01
rms(prec ) = 0.62703E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3491
21.7303 3.3851 3.3851 2.1127 2.1127 2.2888 1.6592 1.6592 1.2456 1.2456
0.8409 0.8409 0.8077 0.8077 0.6618 0.6618 0.6046 0.6046 0.5480 0.5480
0.3946 0.3946 0.4020 0.1256 0.3487 0.3084 0.3084 0.2953 0.2497 0.2487
0.2449 0.2351 0.2351 0.1953 0.1877 0.1844 0.1720 0.1705 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.20513210
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400150.06293096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.67050604
PAW double counting = 62237.53695686 -60616.26693396
entropy T*S EENTRO = 0.00245797
eigenvalues EBANDS = -2468.91594261
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24117957 eV
energy without entropy = -417.24363754 energy(sigma->0) = -417.24199889
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12079
total energy-change (2. order) : 0.8347562E-02 (-0.8174615E-03)
number of electron 674.0000008 magnetization 1.1226741
augmentation part 200.2197710 magnetization 0.8259108
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.048972 electrons x Angstroem
Tr[quadrupol] -14409.045431
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000070 eV
added-field ion interaction -1.599230 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57638E-01 rms(broyden)= 0.57636E-01
rms(prec ) = 0.60516E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3785
22.1097 4.0872 3.4336 2.1305 2.1305 2.2908 2.2908 1.4521 1.3179 1.3179
0.8588 0.8588 0.9019 0.9019 0.6618 0.6618 0.6304 0.6304 0.5438 0.5438
0.5764 0.3946 0.3946 0.1256 0.3613 0.3524 0.3049 0.3049 0.2879 0.2498
0.2467 0.2423 0.2351 0.2344 0.1953 0.1877 0.1844 0.1720 0.1705 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.05290966
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400110.05296745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57611982
PAW double counting = 62254.82659222 -60633.66937185
entropy T*S EENTRO = 0.00194448
eigenvalues EBANDS = -2515.55763387
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23283201 eV
energy without entropy = -417.23477648 energy(sigma->0) = -417.23348016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11568
total energy-change (2. order) :-0.3781887E-01 (-0.6303406E-03)
number of electron 674.0000008 magnetization 0.3689314
augmentation part 200.2302098 magnetization 0.1795016
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.002603 electrons x Angstroem
Tr[quadrupol] -14407.921874
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.077250 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43162E-01 rms(broyden)= 0.43160E-01
rms(prec ) = 0.46083E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4081
22.6147 5.5197 2.7499 2.6284 2.6284 2.1310 2.1310 1.3530 1.3530 1.3618
0.9751 0.9751 0.8645 0.8645 0.6618 0.6618 0.7695 0.6127 0.6127 0.5447
0.5447 0.3946 0.3946 0.3937 0.1256 0.3534 0.3409 0.3039 0.3039 0.2808
0.2499 0.2462 0.2417 0.2351 0.2339 0.1953 0.1877 0.1844 0.1720 0.1705
0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.72945921
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400085.35165463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47550248
PAW double counting = 62264.59957588 -60643.53327893
entropy T*S EENTRO = 0.00152485
eigenvalues EBANDS = -2541.78135473
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.27065088 eV
energy without entropy = -417.27217573 energy(sigma->0) = -417.27115916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11608
total energy-change (2. order) :-0.9842457E-01 (-0.6350953E-03)
number of electron 674.0000008 magnetization 0.2703214
augmentation part 200.2366940 magnetization 0.2332436
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.010541 electrons x Angstroem
Tr[quadrupol] -14407.490883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.281317 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33323E-01 rms(broyden)= 0.33321E-01
rms(prec ) = 0.36954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4045
22.6840 6.1012 2.6434 2.6434 2.4216 2.1311 2.1311 1.3819 1.3819 1.3297
1.0352 1.0352 1.0272 0.8735 0.8735 0.6618 0.6618 0.6117 0.6117 0.5449
0.5449 0.5254 0.3946 0.3946 0.1256 0.3772 0.3555 0.3206 0.3028 0.3028
0.2773 0.2499 0.2460 0.2410 0.2351 0.2337 0.1953 0.1877 0.1844 0.1720
0.1705 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.93352307
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400074.69015787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35215194
PAW double counting = 62265.20406827 -60644.17555140
entropy T*S EENTRO = 0.00120164
eigenvalues EBANDS = -2552.58388609
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36907545 eV
energy without entropy = -417.37027709 energy(sigma->0) = -417.36947600
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11107
total energy-change (2. order) :-0.7316528E-01 (-0.3527010E-03)
number of electron 674.0000008 magnetization 0.2544907
augmentation part 200.2354614 magnetization 0.2461222
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.017105 electrons x Angstroem
Tr[quadrupol] -14407.203687
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 0.456518 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29672E-01 rms(broyden)= 0.29671E-01
rms(prec ) = 0.35929E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4149
22.7269 6.8560 2.5853 2.5853 2.1327 2.1327 1.9729 1.8154 1.8154 1.3580
1.3580 0.9877 0.9877 0.8687 0.8687 0.6618 0.6618 0.6207 0.6207 0.6091
0.5444 0.5444 0.3946 0.3946 0.4360 0.1256 0.3654 0.3497 0.3035 0.3035
0.3034 0.2706 0.2499 0.2461 0.2410 0.2352 0.2334 0.1953 0.1877 0.1844
0.1720 0.1705 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.10871921
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400069.53597079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28805731
PAW double counting = 62263.52161521 -60642.46666613
entropy T*S EENTRO = 0.00143237
eigenvalues EBANDS = -2557.94900291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44224073 eV
energy without entropy = -417.44367310 energy(sigma->0) = -417.44271819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11871
total energy-change (2. order) :-0.7272274E-01 (-0.5885050E-03)
number of electron 674.0000008 magnetization 0.1359280
augmentation part 200.2318334 magnetization 0.1343415
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.026812 electrons x Angstroem
Tr[quadrupol] -14406.753396
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction 0.795583 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24288E-01 rms(broyden)= 0.24287E-01
rms(prec ) = 0.27500E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4456
22.8966 8.1626 2.6497 2.6497 2.1314 2.1314 2.2669 2.2669 1.6523 1.3351
1.3351 1.0347 1.0347 0.8667 0.8667 0.6618 0.6618 0.6471 0.6471 0.5442
0.5442 0.5940 0.5940 0.3946 0.3946 0.1256 0.3797 0.3588 0.3356 0.3031
0.3031 0.2898 0.2652 0.2495 0.2465 0.2406 0.2353 0.2334 0.1953 0.1877
0.1844 0.1720 0.1705 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.44777192
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400062.77627145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23328761
PAW double counting = 62263.71618617 -60642.63117537
entropy T*S EENTRO = 0.00119373
eigenvalues EBANDS = -2565.09553108
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51496348 eV
energy without entropy = -417.51615721 energy(sigma->0) = -417.51536139
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11410
total energy-change (2. order) :-0.4517367E-01 (-0.2811664E-03)
number of electron 674.0000008 magnetization 0.0465744
augmentation part 200.2289639 magnetization 0.0596615
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.043695 electrons x Angstroem
Tr[quadrupol] -14406.366136
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000056 eV
added-field ion interaction 2.991347 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21753E-01 rms(broyden)= 0.21752E-01
rms(prec ) = 0.24723E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4606
23.2172 7.8837 2.8977 2.0861 2.0861 2.0359 1.8974 1.8974 1.2668 1.2668
0.8789 0.8789 0.7860 0.7860 0.5799 0.5799 0.6236 0.6236 0.5430 0.5430
0.4260 0.1147 0.3672 0.3672 0.3201 0.3078 0.2995 0.2995 0.1652 0.1710
0.1710 0.1957 0.1893 0.1846 0.2792 0.2337 0.2361 0.2404 0.2465 0.2525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.64350115
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400056.50970427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18980649
PAW double counting = 62264.29609259 -60643.20448239
entropy T*S EENTRO = 0.00128022
eigenvalues EBANDS = -2573.56620594
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.56013715 eV
energy without entropy = -417.56141737 energy(sigma->0) = -417.56056389
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10867
total energy-change (2. order) :-0.1480019E-01 (-0.1138385E-03)
number of electron 674.0000008 magnetization 0.0593544
augmentation part 200.2191379 magnetization 0.0831373
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.017626 electrons x Angstroem
Tr[quadrupol] -14406.459202
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 0.891135 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11920E-01 rms(broyden)= 0.11918E-01
rms(prec ) = 0.12997E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4783
23.1330 9.3732 2.8225 2.0898 2.0898 2.0724 2.0724 1.6762 1.3124 1.3124
0.8817 0.8817 0.9011 0.9011 0.5791 0.5791 0.6467 0.6467 0.5896 0.5896
0.4633 0.1185 0.3932 0.3687 0.3521 0.3162 0.2961 0.2961 0.3026 0.1652
0.1714 0.1704 0.1957 0.1894 0.1846 0.2731 0.2342 0.2361 0.2406 0.2466
0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.54333541
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400061.62586152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19637734
PAW double counting = 62257.74136128 -60636.58323782
entropy T*S EENTRO = 0.00115192
eigenvalues EBANDS = -2566.43763894
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.57493734 eV
energy without entropy = -417.57608926 energy(sigma->0) = -417.57532131
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11217
total energy-change (2. order) :-0.4270986E-01 (-0.1015462E-03)
number of electron 674.0000008 magnetization 0.0335722
augmentation part 200.2168992 magnetization 0.0475421
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.018507 electrons x Angstroem
Tr[quadrupol] -14406.250269
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 1.432629 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11654E-01 rms(broyden)= 0.11654E-01
rms(prec ) = 0.14898E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4841
23.1812 9.9072 2.8316 2.0904 2.0904 2.2159 2.2159 1.3851 1.3851 1.3973
1.3973 0.8655 0.8655 0.7818 0.7818 0.5768 0.5768 0.6048 0.6048 0.5781
0.5781 0.4308 0.1306 0.3727 0.3727 0.3504 0.1652 0.1709 0.1705 0.1846
0.1898 0.1958 0.3191 0.2953 0.2953 0.3008 0.2741 0.2344 0.2367 0.2401
0.2464 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.08482837
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400058.34887548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15401702
PAW double counting = 62258.17043085 -60637.00650947
entropy T*S EENTRO = 0.00123788
eigenvalues EBANDS = -2570.26235136
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61764720 eV
energy without entropy = -417.61888509 energy(sigma->0) = -417.61805983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10866
total energy-change (2. order) :-0.3657874E-01 (-0.5091718E-04)
number of electron 674.0000008 magnetization -0.0175577
augmentation part 200.2162081 magnetization -0.0048513
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.007283 electrons x Angstroem
Tr[quadrupol] -14406.218602
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.650708 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13651E-01 rms(broyden)= 0.13651E-01
rms(prec ) = 0.19367E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4874
23.2168 10.2486 2.8824 2.0917 2.0917 2.3547 2.3547 1.5854 1.5854 1.3748
1.3748 0.8620 0.8620 0.8189 0.8189 0.5783 0.5783 0.6412 0.6412 0.5903
0.5903 0.4238 0.4238 0.1303 0.3848 0.3509 0.3482 0.1652 0.1707 0.1707
0.1846 0.1958 0.1898 0.2946 0.2946 0.3087 0.3033 0.2735 0.2344 0.2363
0.2406 0.2462 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.30291648
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400058.54730265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12033427
PAW double counting = 62256.30437819 -60635.13226904
entropy T*S EENTRO = 0.00126358
eigenvalues EBANDS = -2569.29312177
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.65422594 eV
energy without entropy = -417.65548952 energy(sigma->0) = -417.65464713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10662
total energy-change (2. order) :-0.3322926E-01 (-0.3152418E-04)
number of electron 674.0000008 magnetization -0.0235571
augmentation part 200.2164597 magnetization -0.0066017
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.006139 electrons x Angstroem
Tr[quadrupol] -14406.285989
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.401940 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12403E-01 rms(broyden)= 0.12403E-01
rms(prec ) = 0.17777E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5009
23.1180 10.9487 3.0113 2.0931 2.0931 2.4998 2.4998 1.7262 1.7262 1.3662
1.3662 0.8642 0.8642 0.9240 0.9240 0.5748 0.5748 0.6715 0.6715 0.5901
0.5901 0.5565 0.4906 0.1305 0.3933 0.3585 0.3585 0.1652 0.1697 0.1714
0.1845 0.1907 0.1963 0.3124 0.3093 0.2968 0.2968 0.2856 0.2708 0.2340
0.2360 0.2405 0.2451 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.25026814
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400060.29786362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08955935
PAW double counting = 62254.54109174 -60633.36954187
entropy T*S EENTRO = 0.00132383
eigenvalues EBANDS = -2566.49186777
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68745521 eV
energy without entropy = -417.68877904 energy(sigma->0) = -417.68789648
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11041
total energy-change (2. order) :-0.2919673E-01 (-0.3023522E-04)
number of electron 674.0000008 magnetization 0.0188224
augmentation part 200.2163132 magnetization 0.0320987
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.019922 electrons x Angstroem
Tr[quadrupol] -14406.359654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction -1.126104 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11097E-01 rms(broyden)= 0.11097E-01
rms(prec ) = 0.15717E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4092
20.4940 8.4487 2.0932 2.0932 2.3238 2.3036 2.3036 1.4315 1.2910 1.2910
0.8733 0.8733 0.9033 0.9033 0.7153 0.5945 0.5945 0.6329 0.5895 0.4637
0.1123 0.3937 0.3937 0.3756 0.3428 0.3141 0.2997 0.2997 0.1652 0.1690
0.1738 0.1846 0.1958 0.2164 0.2778 0.2670 0.2334 0.2411 0.2478 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.52609431
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400062.09976924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06230372
PAW double counting = 62254.28925936 -60633.12674078
entropy T*S EENTRO = 0.00130360
eigenvalues EBANDS = -2563.95867790
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71665193 eV
energy without entropy = -417.71795554 energy(sigma->0) = -417.71708647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10470
total energy-change (2. order) :-0.2031713E-02 (-0.1345648E-04)
number of electron 674.0000008 magnetization 0.0045837
augmentation part 200.2167088 magnetization 0.0077896
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.024187 electrons x Angstroem
Tr[quadrupol] -14406.460936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction -1.294999 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56057E-02 rms(broyden)= 0.56048E-02
rms(prec ) = 0.61218E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4121
20.5063 9.1297 2.0859 2.0859 2.3985 2.3985 2.4891 1.5250 1.3129 1.3129
0.8416 0.8416 0.9264 0.9264 0.6958 0.6958 0.5802 0.5802 0.5314 0.5314
0.0873 0.4262 0.3965 0.3879 0.3546 0.3389 0.1685 0.1652 0.1736 0.1846
0.1957 0.2134 0.3048 0.3048 0.2940 0.2758 0.2599 0.2330 0.2476 0.2454
0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.35719381
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400064.05996368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06158854
PAW double counting = 62255.27319020 -60634.12379079
entropy T*S EENTRO = 0.00127518
eigenvalues EBANDS = -2561.81775190
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71868365 eV
energy without entropy = -417.71995882 energy(sigma->0) = -417.71910871
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9413
total energy-change (2. order) :-0.9402547E-02 (-0.9714219E-05)
number of electron 674.0000008 magnetization -0.0152140
augmentation part 200.2166080 magnetization -0.0125487
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.032119 electrons x Angstroem
Tr[quadrupol] -14406.505471
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction -2.007161 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35427E-02 rms(broyden)= 0.35423E-02
rms(prec ) = 0.40908E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4080
20.5263 9.4110 2.1206 2.1206 2.4983 2.4353 2.4353 1.5482 1.3027 1.3027
1.0080 1.0080 0.8547 0.8547 0.7532 0.7532 0.5879 0.5879 0.5174 0.5174
0.5025 0.0909 0.4391 0.3960 0.3830 0.3580 0.1652 0.1683 0.1732 0.1848
0.1957 0.2135 0.3247 0.3037 0.3037 0.2928 0.2733 0.2576 0.2333 0.2411
0.2469 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.64501886
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400065.55429038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05472568
PAW double counting = 62254.97856094 -60633.83253761
entropy T*S EENTRO = 0.00130812
eigenvalues EBANDS = -2559.61044678
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72808619 eV
energy without entropy = -417.72939431 energy(sigma->0) = -417.72852223
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8631
total energy-change (2. order) :-0.3955466E-02 (-0.6430459E-05)
number of electron 674.0000008 magnetization 0.0078252
augmentation part 200.2169971 magnetization 0.0116337
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.037270 electrons x Angstroem
Tr[quadrupol] -14406.524704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction -2.662720 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33740E-02 rms(broyden)= 0.33737E-02
rms(prec ) = 0.41598E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4299
20.5254 10.4645 2.5919 2.5195 2.5195 2.0221 2.0221 1.6506 1.3188 1.3188
1.3058 0.8614 0.8614 0.9496 0.9496 0.7159 0.7159 0.5641 0.5641 0.6085
0.6085 0.0939 0.4499 0.4000 0.4000 0.3681 0.3400 0.1652 0.1683 0.1734
0.1849 0.1957 0.2054 0.3155 0.3031 0.2999 0.2762 0.2711 0.2333 0.2528
0.2411 0.2446 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.98944860
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400066.42819964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05144215
PAW double counting = 62254.54933460 -60633.40432318
entropy T*S EENTRO = 0.00132252
eigenvalues EBANDS = -2558.08064170
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73204166 eV
energy without entropy = -417.73336418 energy(sigma->0) = -417.73248250
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8795
total energy-change (2. order) :-0.2784055E-02 (-0.8060585E-05)
number of electron 674.0000008 magnetization 0.0185252
augmentation part 200.2170189 magnetization 0.0179159
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.041455 electrons x Angstroem
Tr[quadrupol] -14406.543469
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction -3.456422 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19691E-02 rms(broyden)= 0.19687E-02
rms(prec ) = 0.22588E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4282
20.5220 10.9954 2.9481 2.0195 2.0195 2.4335 2.4335 1.6652 1.4113 1.3123
1.3123 0.8557 0.8557 0.9974 0.9974 0.7477 0.7477 0.5696 0.5696 0.5853
0.5853 0.5047 0.0952 0.4112 0.4062 0.3761 0.3576 0.3339 0.1652 0.1684
0.1734 0.1850 0.1957 0.2048 0.3106 0.3037 0.2997 0.2760 0.2698 0.2333
0.2526 0.2411 0.2444 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.19573716
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400067.45504374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05022725
PAW double counting = 62254.44139078 -60633.29577890
entropy T*S EENTRO = 0.00133817
eigenvalues EBANDS = -2556.26227143
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73482571 eV
energy without entropy = -417.73616388 energy(sigma->0) = -417.73527177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7416
total energy-change (2. order) :-0.8061382E-03 (-0.2458572E-05)
number of electron 674.0000008 magnetization 0.0001509
augmentation part 200.2167787 magnetization -0.0022834
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.043381 electrons x Angstroem
Tr[quadrupol] -14406.554490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000055 eV
added-field ion interaction -3.875861 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13250E-02 rms(broyden)= 0.13246E-02
rms(prec ) = 0.14055E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2870
13.1421 10.8557 2.9343 1.8919 1.8919 2.3240 1.9425 1.9425 1.6157 0.8696
0.8696 0.9266 0.8409 0.7383 0.6657 0.6657 0.6258 0.5829 0.5829 0.0923
0.4442 0.4110 0.3688 0.3688 0.3361 0.1652 0.1677 0.1734 0.1846 0.2031
0.3090 0.2989 0.2899 0.2781 0.2675 0.2343 0.2343 0.2522 0.2448 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.77629368
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400068.03405986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05049356
PAW double counting = 62254.50075226 -60633.35458063
entropy T*S EENTRO = 0.00134386
eigenvalues EBANDS = -2555.26544971
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73563185 eV
energy without entropy = -417.73697571 energy(sigma->0) = -417.73607981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7064
total energy-change (2. order) :-0.6010706E-03 (-0.1750260E-05)
number of electron 674.0000008 magnetization -0.0063352
augmentation part 200.2166614 magnetization -0.0056235
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.045712 electrons x Angstroem
Tr[quadrupol] -14406.570441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000061 eV
added-field ion interaction -4.220512 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82018E-03 rms(broyden)= 0.81965E-03
rms(prec ) = 0.91160E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3032
13.5418 10.8607 3.5515 1.8849 1.8849 2.0842 2.0842 1.9255 1.9255 1.0118
0.8534 0.8534 0.8665 0.8296 0.6674 0.6674 0.6719 0.6275 0.5526 0.5526
0.0921 0.4391 0.4138 0.3717 0.3613 0.3368 0.1652 0.1679 0.1735 0.1847
0.2000 0.3093 0.2990 0.2788 0.2333 0.2333 0.2715 0.2578 0.2449 0.2470
0.2531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.43163673
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400068.55439511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05017278
PAW double counting = 62254.50742876 -60633.36149315
entropy T*S EENTRO = 0.00132876
eigenvalues EBANDS = -2554.40048669
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73623292 eV
energy without entropy = -417.73756169 energy(sigma->0) = -417.73667584
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6335
total energy-change (2. order) :-0.5411785E-03 (-0.1169737E-05)
number of electron 674.0000008 magnetization -0.0051450
augmentation part 200.2167279 magnetization -0.0035029
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.047602 electrons x Angstroem
Tr[quadrupol] -14406.584628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000066 eV
added-field ion interaction -4.395058 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95701E-03 rms(broyden)= 0.95653E-03
rms(prec ) = 0.12144E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3023
13.7430 10.8930 3.7781 1.8872 1.8872 2.2167 2.2167 1.8525 1.8525 1.1471
0.8561 0.8561 0.8433 0.8338 0.7844 0.6658 0.6658 0.6265 0.5877 0.5877
0.0911 0.4439 0.4439 0.3775 0.3661 0.3584 0.3300 0.1652 0.1669 0.1726
0.1847 0.1997 0.3093 0.2987 0.2788 0.2713 0.2312 0.2312 0.2511 0.2511
0.2455 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.25708541
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400068.88874300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04987206
PAW double counting = 62254.37811800 -60633.23133631
entropy T*S EENTRO = 0.00134085
eigenvalues EBANDS = -2553.89268610
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73677410 eV
energy without entropy = -417.73811495 energy(sigma->0) = -417.73722105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5188
total energy-change (2. order) :-0.3191039E-03 (-0.5482826E-06)
number of electron 674.0000008 magnetization 0.0002017
augmentation part 200.2168259 magnetization 0.0014837
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.048802 electrons x Angstroem
Tr[quadrupol] -14406.662074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000070 eV
added-field ion interaction -3.049738 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10550E-02 rms(broyden)= 0.10546E-02
rms(prec ) = 0.14920E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3036
13.7461 10.9620 4.0069 1.8829 1.8829 2.2484 2.2484 1.8767 1.8767 1.3499
0.9511 0.8582 0.8582 0.8578 0.8377 0.6706 0.6706 0.6945 0.6212 0.5464
0.5464 0.0867 0.4531 0.4072 0.3776 0.3601 0.3510 0.1652 0.1668 0.1724
0.1845 0.1997 0.3281 0.3069 0.2988 0.2779 0.2712 0.2284 0.2328 0.2502
0.2502 0.2455 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.60240248
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400069.01991109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04965305
PAW double counting = 62254.34009491 -60633.19293127
entropy T*S EENTRO = 0.00133844
eigenvalues EBANDS = -2555.10731471
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73709321 eV
energy without entropy = -417.73843165 energy(sigma->0) = -417.73753935
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4752
total energy-change (2. order) :-0.1508474E-03 (-0.2356073E-06)
number of electron 674.0000008 magnetization -0.0010466
augmentation part 200.2168054 magnetization -0.0007530
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.049099 electrons x Angstroem
Tr[quadrupol] -14406.703722
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000071 eV
added-field ion interaction -2.482321 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41702E-03 rms(broyden)= 0.41592E-03
rms(prec ) = 0.50800E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2986
13.7467 10.9443 4.1486 2.3832 2.3832 1.9062 1.9062 1.8818 1.8818 1.4611
1.0080 0.8513 0.8513 0.8576 0.8335 0.6633 0.6633 0.6835 0.6348 0.5550
0.5550 0.0679 0.4932 0.4932 0.3861 0.3767 0.3559 0.3512 0.1651 0.1680
0.1727 0.1845 0.2000 0.3281 0.3042 0.2985 0.2248 0.2759 0.2705 0.2336
0.2478 0.2478 0.2453 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.16981854
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400069.27210888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05000527
PAW double counting = 62254.34694505 -60633.19956043
entropy T*S EENTRO = 0.00134401
eigenvalues EBANDS = -2555.42326260
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73724405 eV
energy without entropy = -417.73858806 energy(sigma->0) = -417.73769206
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3848
total energy-change (2. order) :-0.7462633E-04 (-0.1279683E-06)
number of electron 674.0000008 magnetization -0.0034722
augmentation part 200.2167576 magnetization -0.0030972
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.049276 electrons x Angstroem
Tr[quadrupol] -14406.725865
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000071 eV
added-field ion interaction -2.197246 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28747E-03 rms(broyden)= 0.28608E-03
rms(prec ) = 0.38949E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2637
10.6605 10.6605 4.3030 2.4150 2.4150 1.9700 1.9700 1.3226 1.1388 1.1388
0.8248 0.8248 0.8437 0.6565 0.6565 0.7839 0.7359 0.5960 0.5960 0.0759
0.4966 0.4966 0.4641 0.3884 0.3718 0.1650 0.1704 0.1828 0.1915 0.3507
0.3261 0.3134 0.2935 0.2248 0.2760 0.2706 0.2359 0.2471 0.2471 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.45489245
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400069.44326678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05028135
PAW double counting = 62254.36504963 -60633.21740465
entropy T*S EENTRO = 0.00134177
eigenvalues EBANDS = -2555.53778743
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73731868 eV
energy without entropy = -417.73866045 energy(sigma->0) = -417.73776593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3586
total energy-change (2. order) :-0.5494784E-04 (-0.9574756E-07)
number of electron 674.0000008 magnetization -0.0007408
augmentation part 200.2167804 magnetization 0.0000518
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.049494 electrons x Angstroem
Tr[quadrupol] -14406.729035
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000072 eV
added-field ion interaction -2.206953 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35728E-03 rms(broyden)= 0.35615E-03
rms(prec ) = 0.44509E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2563
10.7882 10.7882 4.4688 2.4436 2.4436 1.9810 1.9353 1.3221 1.1199 1.1199
0.8669 0.8669 0.8413 0.8413 0.6589 0.6589 0.7577 0.6191 0.5764 0.5764
0.0632 0.4822 0.4759 0.3864 0.3713 0.3597 0.1650 0.1705 0.1829 0.1917
0.3241 0.3241 0.2958 0.2958 0.2240 0.2760 0.2704 0.2353 0.2491 0.2462
0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.44518534
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400069.50830963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05025066
PAW double counting = 62254.34398999 -60633.19621970
entropy T*S EENTRO = 0.00133941
eigenvalues EBANDS = -2555.46318469
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73737363 eV
energy without entropy = -417.73871304 energy(sigma->0) = -417.73782010
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2948
total energy-change (2. order) :-0.1475671E-04 (-0.4180369E-07)
number of electron 674.0000008 magnetization 0.0017408
augmentation part 200.2167592 magnetization 0.0019604
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.049732 electrons x Angstroem
Tr[quadrupol] -14406.724776
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000072 eV
added-field ion interaction -2.365976 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42182E-03 rms(broyden)= 0.42087E-03
rms(prec ) = 0.57981E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2569
10.8518 10.8518 4.8005 2.4891 2.4891 2.1066 1.8521 1.4637 1.1128 1.1128
1.1695 0.8746 0.8124 0.8124 0.6571 0.6571 0.7251 0.6264 0.6264 0.0531
0.5665 0.4805 0.4805 0.3978 0.3978 0.3738 0.3493 0.1650 0.1707 0.1830
0.1897 0.1970 0.3276 0.3160 0.2939 0.2757 0.2717 0.2280 0.2372 0.2476
0.2476 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.28616142
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400069.58126627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05041617
PAW double counting = 62254.37202246 -60633.22427357
entropy T*S EENTRO = 0.00133747
eigenvalues EBANDS = -2555.23136106
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73738838 eV
energy without entropy = -417.73872585 energy(sigma->0) = -417.73783421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3253
total energy-change (2. order) :-0.2226217E-04 (-0.5386150E-07)
number of electron 674.0000008 magnetization 0.0009726
augmentation part 200.2167329 magnetization 0.0006865
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.050062 electrons x Angstroem
Tr[quadrupol] -14406.723251
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000073 eV
added-field ion interaction -2.531044 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28054E-03 rms(broyden)= 0.27912E-03
rms(prec ) = 0.37709E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2526
10.8354 10.8354 4.9413 2.5213 2.5213 2.1211 1.7773 1.7773 1.1032 1.1032
1.2861 0.8691 0.8391 0.8391 0.6505 0.6505 0.6700 0.6700 0.6744 0.5643
0.5643 0.0621 0.4752 0.4752 0.3928 0.3744 0.3654 0.1650 0.1714 0.1736
0.1829 0.1927 0.3301 0.3244 0.3151 0.2944 0.2262 0.2757 0.2717 0.2371
0.2490 0.2472 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.12109210
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400069.70493531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05062813
PAW double counting = 62254.38877346 -60633.24110628
entropy T*S EENTRO = 0.00133996
eigenvalues EBANDS = -2554.94277770
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73741065 eV
energy without entropy = -417.73875061 energy(sigma->0) = -417.73785730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2742
total energy-change (2. order) :-0.2504981E-04 (-0.2503478E-07)
number of electron 674.0000008 magnetization 0.0004666
augmentation part 200.2167450 magnetization 0.0003364
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.050370 electrons x Angstroem
Tr[quadrupol] -14406.711700
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000074 eV
added-field ion interaction -2.847149 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21429E-03 rms(broyden)= 0.21244E-03
rms(prec ) = 0.30315E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2667
11.0979 11.0979 5.0068 2.7172 2.5160 2.1245 1.9266 1.9266 1.1119 1.1119
1.3004 0.9952 0.9102 0.8837 0.6552 0.6552 0.7523 0.6826 0.6826 0.5688
0.5688 0.0709 0.5151 0.4677 0.4193 0.3921 0.3735 0.1650 0.1717 0.1717
0.1828 0.1922 0.3528 0.3255 0.3153 0.2195 0.2934 0.2880 0.2368 0.2748
0.2716 0.2491 0.2460 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.80498635
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400069.77088572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05063647
PAW double counting = 62254.37862144 -60633.23111315
entropy T*S EENTRO = 0.00133934
eigenvalues EBANDS = -2554.56059541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73743570 eV
energy without entropy = -417.73877504 energy(sigma->0) = -417.73788214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2964
total energy-change (2. order) :-0.1739655E-04 (-0.3092809E-07)
number of electron 674.0000008 magnetization 0.0004813
augmentation part 200.2167607 magnetization 0.0004248
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.050469 electrons x Angstroem
Tr[quadrupol] -14406.705900
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000075 eV
added-field ion interaction -3.003341 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93175E-04 rms(broyden)= 0.88816E-04
rms(prec ) = 0.12637E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1202
10.5471 4.9357 3.9001 2.9466 2.2388 2.1734 1.7674 1.4829 1.4829 1.0973
0.9333 0.8755 0.8323 0.6868 0.6868 0.7160 0.6799 0.5395 0.5395 0.0596
0.4396 0.4167 0.3981 0.3766 0.1649 0.1695 0.1725 0.1984 0.3536 0.3305
0.3216 0.2960 0.2960 0.2302 0.2302 0.2773 0.2716 0.2498 0.2456 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.64879454
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400069.80463381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05062869
PAW double counting = 62254.37358661 -60633.22608145
entropy T*S EENTRO = 0.00134053
eigenvalues EBANDS = -2554.37066319
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73745309 eV
energy without entropy = -417.73879362 energy(sigma->0) = -417.73789994
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2501
total energy-change (2. order) :-0.5945709E-05 (-0.1297089E-07)
number of electron 674.0000008 magnetization 0.0004813
augmentation part 200.2167607 magnetization 0.0004248
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.050651 electrons x Angstroem
Tr[quadrupol] -14406.692354
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000075 eV
added-field ion interaction -3.316418 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.33571715
Ewald energy TEWEN = 350177.63894168
-Hartree energ DENC = -400069.83989221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05064444
PAW double counting = 62254.37830837 -60633.23093842
entropy T*S EENTRO = 0.00134069
eigenvalues EBANDS = -2554.02221405
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73745904 eV
energy without entropy = -417.73879973 energy(sigma->0) = -417.73790593
--------------------------------------------------------------------------------------------------------
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 -73.8802 2 -73.8756 3 -73.8835 4 -73.8700 5 -73.8848
6 -73.8587 7 -73.8771 8 -73.8838 9 -73.8561 10 -73.8744
11 -73.8716 12 -73.8730 13 -73.8602 14 -73.8661 15 -73.8769
16 -73.8678 17 -74.3865 18 -74.3850 19 -74.3926 20 -74.3783
21 -74.3818 22 -74.3822 23 -74.3841 24 -74.3647 25 -74.3912
26 -74.3965 27 -74.3772 28 -74.3644 29 -74.4010 30 -74.3891
31 -74.3591 32 -74.3958 33 -74.3808 34 -74.3563 35 -74.3977
36 -74.3738 37 -74.3630 38 -74.3732 39 -74.3730 40 -74.3670
41 -74.3790 42 -74.3885 43 -74.3894 44 -74.3744 45 -74.3749
46 -74.3789 47 -74.3777 48 -74.3651 49 -73.9691 50 -73.8346
51 -74.0836 52 -73.8464 53 -73.8646 54 -73.8787 55 -73.8606
56 -73.8870 57 -73.8406 58 -73.8551 59 -73.8710 60 -73.8795
61 -73.8894 62 -73.8672 63 -73.8965 64 -73.8844 65 -41.0040
66 -40.9946 67 -40.0554 68 -40.6554 69 -77.5034 70 -77.0120
71 -76.3138 72 -76.6406 73 -94.6004
E-fermi : -0.2137 XC(G=0): -5.1662 alpha+bet : -5.3887
Fermi energy: -0.2137162434
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.7279 1.00000
2 -22.1576 1.00000
3 -21.4910 1.00000
4 -21.1518 1.00000
5 -10.1360 1.00000
6 -9.8128 1.00000
7 -9.7852 1.00000
8 -9.4093 1.00000
9 -8.4630 1.00000
10 -7.9812 1.00000
11 -7.9770 1.00000
12 -7.9722 1.00000
13 -7.9704 1.00000
14 -7.9661 1.00000
15 -7.9636 1.00000
16 -7.4367 1.00000
17 -7.3310 1.00000
18 -7.2900 1.00000
19 -7.0452 1.00000
20 -7.0422 1.00000
21 -7.0395 1.00000
22 -6.9161 1.00000
23 -6.9006 1.00000
24 -6.8985 1.00000
25 -6.8981 1.00000
26 -6.8961 1.00000
27 -6.8910 1.00000
28 -6.8866 1.00000
29 -6.8853 1.00000
30 -6.8834 1.00000
31 -6.6986 1.00000
32 -6.5267 1.00000
33 -6.5004 1.00000
34 -6.4383 1.00000
35 -6.4347 1.00000
36 -6.4217 1.00000
37 -6.1556 1.00000
38 -6.1453 1.00000
39 -6.1419 1.00000
40 -6.1376 1.00000
41 -6.1368 1.00000
42 -6.1321 1.00000
43 -6.1290 1.00000
44 -6.1281 1.00000
45 -6.1277 1.00000
46 -6.1233 1.00000
47 -6.1223 1.00000
48 -6.1208 1.00000
49 -6.1173 1.00000
50 -6.1162 1.00000
51 -6.1150 1.00000
52 -6.0468 1.00000
53 -6.0415 1.00000
54 -6.0404 1.00000
55 -5.9831 1.00000
56 -5.9799 1.00000
57 -5.9697 1.00000
58 -5.9654 1.00000
59 -5.9639 1.00000
60 -5.9594 1.00000
61 -5.8288 1.00000
62 -5.7899 1.00000
63 -5.7817 1.00000
64 -5.7796 1.00000
65 -5.7737 1.00000
66 -5.7712 1.00000
67 -5.6757 1.00000
68 -5.6525 1.00000
69 -5.6485 1.00000
70 -5.6464 1.00000
71 -5.6436 1.00000
72 -5.6427 1.00000
73 -5.5777 1.00000
74 -5.3084 1.00000
75 -5.3013 1.00000
76 -5.3003 1.00000
77 -5.2981 1.00000
78 -5.2966 1.00000
79 -5.2938 1.00000
80 -5.2273 1.00000
81 -5.2149 1.00000
82 -5.2115 1.00000
83 -5.1671 1.00000
84 -5.1425 1.00000
85 -5.1408 1.00000
86 -5.1392 1.00000
87 -5.1348 1.00000
88 -5.1105 1.00000
89 -5.1056 1.00000
90 -5.1048 1.00000
91 -5.1011 1.00000
92 -5.0992 1.00000
93 -5.0928 1.00000
94 -5.0888 1.00000
95 -4.8395 1.00000
96 -4.7223 1.00000
97 -4.6991 1.00000
98 -4.6966 1.00000
99 -4.6907 1.00000
100 -4.6857 1.00000
101 -4.6694 1.00000
102 -4.6427 1.00000
103 -4.6407 1.00000
104 -4.6385 1.00000
105 -4.6368 1.00000
106 -4.6333 1.00000
107 -4.6281 1.00000
108 -4.6253 1.00000
109 -4.6249 1.00000
110 -4.6221 1.00000
111 -4.6166 1.00000
112 -4.6095 1.00000
113 -4.5739 1.00000
114 -4.5060 1.00000
115 -4.4949 1.00000
116 -4.4938 1.00000
117 -4.4888 1.00000
118 -4.4867 1.00000
119 -4.4297 1.00000
120 -4.3438 1.00000
121 -4.2219 1.00000
122 -4.2147 1.00000
123 -4.2098 1.00000
124 -4.2047 1.00000
125 -4.1985 1.00000
126 -4.1951 1.00000
127 -4.1934 1.00000
128 -4.1891 1.00000
129 -4.1436 1.00000
130 -4.1184 1.00000
131 -4.1150 1.00000
132 -4.1049 1.00000
133 -4.0731 1.00000
134 -4.0547 1.00000
135 -4.0466 1.00000
136 -4.0430 1.00000
137 -4.0358 1.00000
138 -4.0348 1.00000
139 -4.0135 1.00000
140 -3.9144 1.00000
141 -3.9044 1.00000
142 -3.8989 1.00000
143 -3.8980 1.00000
144 -3.8938 1.00000
145 -3.8798 1.00000
146 -3.8755 1.00000
147 -3.8740 1.00000
148 -3.8657 1.00000
149 -3.7815 1.00000
150 -3.7646 1.00000
151 -3.7630 1.00000
152 -3.6757 1.00000
153 -3.6698 1.00000
154 -3.6676 1.00000
155 -3.6642 1.00000
156 -3.6500 1.00000
157 -3.6460 1.00000
158 -3.5722 1.00000
159 -3.5651 1.00000
160 -3.5621 1.00000
161 -3.4319 1.00000
162 -3.4197 1.00000
163 -3.4174 1.00000
164 -3.4144 1.00000
165 -3.4136 1.00000
166 -3.4022 1.00000
167 -3.3430 1.00000
168 -3.3343 1.00000
169 -3.3199 1.00000
170 -3.3185 1.00000
171 -3.3147 1.00000
172 -3.3074 1.00000
173 -3.3021 1.00000
174 -3.2994 1.00000
175 -3.2946 1.00000
176 -3.2585 1.00000
177 -3.2453 1.00000
178 -3.2399 1.00000
179 -3.2296 1.00000
180 -3.2247 1.00000
181 -3.2232 1.00000
182 -3.2212 1.00000
183 -3.2180 1.00000
184 -3.2169 1.00000
185 -3.2142 1.00000
186 -3.2114 1.00000
187 -3.2091 1.00000
188 -3.2059 1.00000
189 -3.1985 1.00000
190 -3.1954 1.00000
191 -3.1929 1.00000
192 -3.1898 1.00000
193 -3.1824 1.00000
194 -3.1791 1.00000
195 -3.1724 1.00000
196 -3.0867 1.00000
197 -3.0834 1.00000
198 -3.0795 1.00000
199 -3.0750 1.00000
200 -3.0725 1.00000
201 -3.0669 1.00000
202 -3.0352 1.00000
203 -3.0244 1.00000
204 -3.0194 1.00000
205 -3.0042 1.00000
206 -2.9968 1.00000
207 -2.9834 1.00000
208 -2.9577 1.00000
209 -2.9214 1.00000
210 -2.9195 1.00000
211 -2.9080 1.00000
212 -2.8994 1.00000
213 -2.8937 1.00000
214 -2.8833 1.00000
215 -2.8810 1.00000
216 -2.8718 1.00000
217 -2.7821 1.00000
218 -2.5119 1.00000
219 -2.5080 1.00000
220 -2.5069 1.00000
221 -2.5033 1.00000
222 -2.4976 1.00000
223 -2.4954 1.00000
224 -2.4486 1.00000
225 -2.4462 1.00000
226 -2.4449 1.00000
227 -2.4406 1.00000
228 -2.4384 1.00000
229 -2.4364 1.00000
230 -2.3963 1.00000
231 -2.3935 1.00000
232 -2.3888 1.00000
233 -2.3358 1.00000
234 -2.3231 1.00000
235 -2.3007 1.00000
236 -2.2701 1.00000
237 -2.2457 1.00000
238 -2.2437 1.00000
239 -2.2407 1.00000
240 -2.2345 1.00000
241 -2.2322 1.00000
242 -2.2215 1.00000
243 -2.1549 1.00000
244 -2.1520 1.00000
245 -2.1490 1.00000
246 -2.1450 1.00000
247 -2.1029 1.00000
248 -2.0433 1.00000
249 -1.8755 1.00000
250 -1.8662 1.00000
251 -1.8647 1.00000
252 -1.8457 1.00000
253 -1.8439 1.00000
254 -1.8413 1.00000
255 -1.7944 1.00000
256 -1.7880 1.00000
257 -1.7873 1.00000
258 -1.7716 1.00000
259 -1.7668 1.00000
260 -1.7636 1.00000
261 -1.7603 1.00000
262 -1.7553 1.00000
263 -1.7289 1.00000
264 -1.7283 1.00000
265 -1.7251 1.00000
266 -1.7236 1.00000
267 -1.7201 1.00000
268 -1.7117 1.00000
269 -1.5724 1.00000
270 -1.5653 1.00000
271 -1.5631 1.00000
272 -1.5474 1.00000
273 -1.5398 1.00000
274 -1.5357 1.00000
275 -1.5032 1.00000
276 -1.4982 1.00000
277 -1.4843 1.00000
278 -1.4786 1.00000
279 -1.4682 1.00000
280 -1.4502 1.00000
281 -1.4356 1.00000
282 -1.4277 1.00000
283 -1.4249 1.00000
284 -1.4212 1.00000
285 -1.4096 1.00000
286 -1.4034 1.00000
287 -1.3878 1.00000
288 -1.2909 1.00000
289 -1.2845 1.00000
290 -1.2761 1.00000
291 -1.2697 1.00000
292 -1.2674 1.00000
293 -1.2640 1.00000
294 -1.2516 1.00000
295 -1.1677 1.00000
296 -1.1622 1.00000
297 -1.1547 1.00000
298 -0.9836 1.00000
299 -0.9798 1.00000
300 -0.9445 1.00000
301 -0.7743 1.00000
302 -0.7653 1.00000
303 -0.7524 1.00000
304 -0.7456 1.00000
305 -0.7415 1.00000
306 -0.7387 1.00000
307 -0.6906 1.00000
308 -0.6883 1.00000
309 -0.6519 1.00000
310 -0.5593 1.00000
311 -0.5521 1.00000
312 -0.5502 1.00000
313 -0.5417 1.00000
314 -0.5274 1.00000
315 -0.4841 1.00000
316 -0.4403 1.00000
317 -0.4291 1.00000
318 -0.3827 1.00001
319 -0.3506 1.00038
320 -0.3485 1.00046
321 -0.3428 1.00080
322 -0.2407 0.89141
323 -0.2387 0.86946
324 -0.1935 0.18747
325 -0.1876 0.11839
326 -0.1803 0.05170
327 -0.1753 0.01836
328 -0.1717 0.00051
329 -0.1682 -0.01315
330 -0.1673 -0.01611
331 -0.1643 -0.02386
332 -0.1622 -0.02793
333 -0.1614 -0.02925
334 -0.1551 -0.03500
335 -0.1416 -0.03010
336 -0.1108 -0.00659
337 -0.1093 -0.00595
338 -0.1081 -0.00546
339 0.0262 -0.00000
340 0.0405 -0.00000
341 0.0434 -0.00000
342 0.0494 -0.00000
343 0.0641 -0.00000
344 0.0667 -0.00000
345 0.0677 -0.00000
346 0.0766 -0.00000
347 0.0857 -0.00000
348 0.0862 -0.00000
349 0.0873 -0.00000
350 0.0922 -0.00000
351 0.0952 -0.00000
352 0.1095 -0.00000
353 0.2034 -0.00000
354 0.3578 -0.00000
355 0.3636 -0.00000
356 0.3696 -0.00000
357 0.3909 -0.00000
358 0.3919 -0.00000
359 0.3949 -0.00000
360 0.4797 -0.00000
361 0.7296 -0.00000
362 0.7370 -0.00000
363 0.7721 -0.00000
364 1.5698 0.00000
365 1.8494 0.00000
366 1.8511 0.00000
367 1.8536 0.00000
368 1.8557 0.00000
369 1.8561 0.00000
370 1.8573 0.00000
371 2.1138 0.00000
372 2.1291 0.00000
373 2.1502 0.00000
374 2.1595 0.00000
375 2.1724 0.00000
376 2.1815 0.00000
377 2.1851 0.00000
378 2.1927 0.00000
379 2.3264 0.00000
380 2.3709 0.00000
381 2.3752 0.00000
382 2.3841 0.00000
383 2.3873 0.00000
384 2.4001 0.00000
385 2.4248 0.00000
386 2.5186 0.00000
387 2.5240 0.00000
388 2.5453 0.00000
389 2.8617 0.00000
390 2.8662 0.00000
391 2.8733 0.00000
392 3.4602 0.00000
393 3.4847 0.00000
394 3.4946 0.00000
395 3.5002 0.00000
396 3.5325 0.00000
397 3.5853 0.00000
398 4.2586 0.00000
399 4.3269 0.00000
400 4.3761 0.00000
401 4.4660 0.00000
402 4.4788 0.00000
403 4.5767 0.00000
404 4.7711 0.00000
405 5.1654 0.00000
406 5.2713 0.00000
407 5.2909 0.00000
408 5.3207 0.00000
409 5.3393 0.00000
410 5.3654 0.00000
411 5.4276 0.00000
412 5.4563 0.00000
413 5.5092 0.00000
414 5.6195 0.00000
415 5.7130 0.00000
416 5.7988 0.00000
417 5.8456 0.00000
418 5.8794 0.00000
419 5.8945 0.00000
420 5.9876 0.00000
421 5.9984 0.00000
422 6.0432 0.00000
423 6.1425 0.00000
424 6.2835 0.00000
425 6.3269 0.00000
426 6.3757 0.00000
427 6.4085 0.00000
428 6.4239 0.00000
429 6.4857 0.00000
430 6.5864 0.00000
431 6.6733 0.00000
432 6.7868 0.00000
433 6.8151 0.00000
434 6.8598 0.00000
435 6.9049 0.00000
436 7.0280 0.00000
437 7.0700 0.00000
438 7.0964 0.00000
439 7.1551 0.00000
440 7.1664 0.00000
441 7.1786 0.00000
442 7.1878 0.00000
443 7.2186 0.00000
444 7.2788 0.00000
445 7.2898 0.00000
446 7.3452 0.00000
447 7.4166 0.00000
448 7.4702 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.7278 1.00000
2 -22.1575 1.00000
3 -21.4909 1.00000
4 -21.1517 1.00000
5 -10.1359 1.00000
6 -9.7858 1.00000
7 -9.5688 1.00000
8 -9.4090 1.00000
9 -8.8886 1.00000
10 -8.2793 1.00000
11 -8.2767 1.00000
12 -8.2231 1.00000
13 -7.5924 1.00000
14 -7.4230 1.00000
15 -7.3870 1.00000
16 -7.3788 1.00000
17 -7.2573 1.00000
18 -7.0975 1.00000
19 -7.0649 1.00000
20 -7.0579 1.00000
21 -7.0523 1.00000
22 -7.0497 1.00000
23 -6.8744 1.00000
24 -6.8704 1.00000
25 -6.8155 1.00000
26 -6.7166 1.00000
27 -6.7125 1.00000
28 -6.7026 1.00000
29 -6.6795 1.00000
30 -6.6459 1.00000
31 -6.6453 1.00000
32 -6.5733 1.00000
33 -6.5511 1.00000
34 -6.5239 1.00000
35 -6.5130 1.00000
36 -6.4834 1.00000
37 -6.4312 1.00000
38 -6.4276 1.00000
39 -6.4129 1.00000
40 -6.3222 1.00000
41 -6.3123 1.00000
42 -6.3083 1.00000
43 -6.2851 1.00000
44 -6.2820 1.00000
45 -6.1829 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) -37.64167
E6 (eV) : -19.8942
E8 (eV) : -17.7474
% 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 385855.43203385077.50114************ -290.35629 190.91172 152.61927
Hartree396033.53580395405.58700************ -138.07489 141.31354 173.73150
E(xc) -2991.06768 -2991.63591 -3010.92427 -0.55833 0.16849 -0.17594
Local ************************799932.24718 400.70302 -327.33004 -331.95590
n-local 307.06009 307.80167 241.71720 -1.24945 -0.09632 -0.53352
augment 3336.34776 3336.45544 3451.79681 1.04990 -0.51572 0.14447
Kinetic 9851.86758 9857.11581 10183.36576 26.69854 -4.69370 5.99954
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.61794 -39.55273 -26.57432 0.00576 -0.01516 -0.03622
-------------------------------------------------------------------------------------
Total -64.17684 -61.64554 0.53859 -1.78175 -0.25719 -0.20681
in kB -33.24726 -31.93590 0.27902 -0.92305 -0.13324 -0.10714
external pressure = -21.63 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449800 9.601536890 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410480 0.000000000 0.000000000 0.034420552
length of vectors
11.086899760 11.086899762 29.052410480 0.104149993 0.104149993 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.144E+01 0.103E+01 0.286E+04 -.144E+01 -.102E+01 -.286E+04 0.785E-02 -.473E-02 -.102E+01 0.124E-03 0.274E-05 -.153E-02
0.594E+00 -.929E+00 0.105E+04 -.596E+00 0.911E+00 -.105E+04 -.897E-03 0.100E-01 -.303E+00 -.449E-04 0.211E-03 -.427E-02
-.192E+01 -.170E+00 0.106E+04 0.194E+01 0.178E+00 -.106E+04 -.216E-01 -.131E-03 -.309E+00 -.557E-03 -.644E-04 -.409E-02
-.226E+01 -.215E+01 0.105E+04 0.227E+01 0.216E+01 -.105E+04 -.796E-02 -.589E-02 -.315E+00 -.493E-03 -.127E-03 -.437E-02
0.350E+01 0.486E+00 0.105E+04 -.349E+01 -.499E+00 -.105E+04 0.147E-01 -.209E-02 -.270E+00 0.507E-04 0.247E-03 -.390E-02
0.215E+00 0.184E+01 0.105E+04 -.231E+00 -.183E+01 -.105E+04 0.730E-02 -.121E-01 -.296E+00 0.572E-04 0.136E-03 -.417E-02
0.392E+01 0.347E+01 0.104E+04 -.388E+01 -.343E+01 -.104E+04 -.439E-01 -.990E-02 -.338E+00 0.398E-03 -.329E-03 -.386E-02
0.163E+00 -.920E+00 0.106E+04 -.137E+00 0.959E+00 -.106E+04 -.171E-01 -.384E-01 -.287E+00 -.725E-04 -.407E-03 -.429E-02
-.143E+00 0.820E+00 0.104E+04 0.257E+00 -.762E+00 -.104E+04 -.845E-01 -.408E-01 -.385E+00 -.325E-03 -.239E-03 -.418E-02
-.366E+01 -.721E+00 0.107E+04 0.366E+01 0.733E+00 -.107E+04 0.116E-01 0.125E-02 -.288E+00 -.321E-03 0.868E-05 -.382E-02
-.816E+00 -.460E+01 0.107E+04 0.819E+00 0.456E+01 -.106E+04 0.630E-02 0.419E-01 -.338E+00 0.423E-04 -.282E-03 -.404E-02
0.224E+01 -.456E+00 0.106E+04 -.227E+01 0.438E+00 -.106E+04 -.288E-02 0.834E-02 -.222E+00 0.831E-03 0.331E-03 -.364E-02
0.229E+01 -.231E+01 0.106E+04 -.231E+01 0.226E+01 -.106E+04 0.249E-01 0.256E-01 -.283E+00 0.495E-03 0.119E-03 -.399E-02
-.334E+01 0.258E+01 0.106E+04 0.331E+01 -.257E+01 -.106E+04 0.334E-01 -.245E-01 -.373E+00 -.404E-03 0.257E-03 -.406E-02
-.233E+00 0.114E+01 0.106E+04 0.215E+00 -.113E+01 -.106E+04 0.288E-01 -.416E-02 -.319E+00 -.947E-04 0.231E-03 -.419E-02
-.132E+00 0.419E+01 0.106E+04 0.622E-01 -.419E+01 -.106E+04 0.483E-01 0.318E-02 -.291E+00 0.339E-03 0.225E-03 -.378E-02
-.223E+00 -.189E+01 0.106E+04 0.233E+00 0.191E+01 -.106E+04 -.119E-01 -.142E-01 -.290E+00 0.110E-03 -.313E-03 -.432E-02
0.565E+01 0.145E+02 -.758E+03 -.580E+01 -.144E+02 0.758E+03 0.137E+00 -.834E-01 0.749E-01 0.558E-03 0.153E-03 -.401E-02
0.121E+02 -.102E+02 -.763E+03 -.122E+02 0.101E+02 0.763E+03 0.854E-02 0.904E-01 0.213E+00 0.587E-03 0.144E-03 -.393E-02
0.150E+02 0.941E+01 -.799E+03 -.148E+02 -.924E+01 0.799E+03 -.283E+00 -.153E+00 -.565E-01 0.748E-04 -.998E-04 -.372E-02
0.537E+01 -.507E+01 -.778E+03 -.537E+01 0.506E+01 0.778E+03 -.354E-02 0.118E-01 0.388E+00 -.414E-04 -.138E-03 -.392E-02
-.122E+01 0.146E+02 -.774E+03 0.126E+01 -.145E+02 0.774E+03 -.328E-01 -.119E-01 0.430E+00 -.132E-03 0.451E-03 -.430E-02
-.126E+01 -.163E+01 -.785E+03 0.129E+01 0.163E+01 0.785E+03 -.202E-01 0.133E-02 0.426E+00 -.158E-03 0.228E-03 -.416E-02
0.383E+01 0.103E+02 -.782E+03 -.384E+01 -.103E+02 0.782E+03 0.139E-01 0.295E-01 0.384E+00 0.980E-04 -.625E-05 -.395E-02
0.563E+01 -.573E+01 -.774E+03 -.558E+01 0.574E+01 0.773E+03 -.397E-01 -.954E-02 0.488E+00 0.199E-03 -.482E-04 -.420E-02
-.120E+02 -.804E+01 -.769E+03 0.120E+02 0.801E+01 0.768E+03 0.317E-02 0.288E-01 0.378E+00 -.656E-03 -.443E-03 -.407E-02
-.135E+02 0.106E+02 -.746E+03 0.135E+02 -.107E+02 0.745E+03 -.754E-02 0.957E-01 0.449E+00 -.219E-03 0.437E-03 -.424E-02
-.580E+01 -.128E+02 -.733E+03 0.581E+01 0.129E+02 0.733E+03 -.699E-02 -.360E-01 0.343E+00 0.108E-03 -.810E-04 -.420E-02
-.477E+01 0.435E+01 -.776E+03 0.482E+01 -.441E+01 0.775E+03 -.482E-01 0.692E-01 0.479E+00 -.418E-03 0.172E-03 -.395E-02
-.600E+01 -.101E+02 -.774E+03 0.599E+01 0.101E+02 0.774E+03 0.125E-01 -.125E-01 0.440E+00 -.435E-03 -.259E-03 -.408E-02
0.105E+01 0.982E+00 -.784E+03 -.108E+01 -.940E+00 0.784E+03 0.173E-01 -.393E-01 0.430E+00 0.140E-03 -.259E-03 -.397E-02
0.155E+01 -.146E+02 -.759E+03 -.162E+01 0.147E+02 0.759E+03 0.586E-01 -.550E-01 0.538E+00 0.395E-03 -.482E-03 -.421E-02
-.353E+01 0.484E+01 -.783E+03 0.354E+01 -.484E+01 0.783E+03 -.798E-02 0.593E-02 0.358E+00 -.106E-03 0.228E-03 -.429E-02
-.259E+02 0.275E+02 -.239E+04 0.262E+02 -.278E+02 0.239E+04 -.212E+00 0.232E+00 0.198E+01 0.178E-03 0.300E-03 -.204E-02
0.115E+02 0.748E+02 -.258E+04 -.114E+02 -.751E+02 0.257E+04 -.831E-01 0.363E+00 0.993E+00 -.126E-03 0.149E-03 -.167E-02
0.631E+02 0.380E+02 -.247E+04 -.636E+02 -.384E+02 0.247E+04 0.452E+00 0.344E+00 0.232E+01 0.184E-03 0.303E-04 -.141E-02
-.287E+02 0.586E+02 -.259E+04 0.287E+02 -.587E+02 0.259E+04 -.247E-01 0.948E-01 0.627E+00 -.133E-03 0.497E-03 -.171E-02
0.114E+02 -.845E+02 -.250E+04 -.113E+02 0.850E+02 0.250E+04 -.123E+00 -.499E+00 0.847E+00 0.387E-03 -.157E-03 -.189E-02
0.518E+01 -.215E+02 -.262E+04 -.521E+01 0.215E+02 0.262E+04 0.203E-01 -.151E-01 0.886E+00 0.277E-03 -.244E-03 -.154E-02
0.446E+02 -.471E+02 -.258E+04 -.448E+02 0.473E+02 0.258E+04 0.149E+00 -.259E+00 0.726E+00 0.178E-03 -.215E-03 -.149E-02
0.281E+01 0.989E+01 -.263E+04 -.281E+01 -.992E+01 0.263E+04 0.335E-02 0.394E-01 0.941E+00 -.111E-03 0.114E-03 -.144E-02
0.271E+02 0.368E+02 -.262E+04 -.273E+02 -.371E+02 0.262E+04 0.116E+00 0.272E+00 0.109E+01 0.129E-03 -.119E-03 -.143E-02
0.291E+02 0.934E+01 -.261E+04 -.294E+02 -.934E+01 0.261E+04 0.294E+00 0.107E-01 0.106E+01 -.811E-04 -.372E-04 -.145E-02
-.103E+02 0.189E+02 -.263E+04 0.103E+02 -.189E+02 0.263E+04 -.625E-02 0.125E-01 0.929E+00 0.128E-03 0.200E-03 -.148E-02
-.582E+02 0.123E+02 -.256E+04 0.584E+02 -.123E+02 0.256E+04 -.209E+00 0.113E-01 0.705E+00 -.290E-03 0.889E-04 -.177E-02
-.641E+01 -.238E+01 -.263E+04 0.642E+01 0.237E+01 0.263E+04 -.170E-01 0.171E-01 0.951E+00 -.319E-03 0.199E-03 -.151E-02
-.431E+02 -.637E+02 -.255E+04 0.432E+02 0.637E+02 0.255E+04 -.109E+00 -.423E-01 0.385E+00 -.393E-03 -.256E-03 -.181E-02
-.141E+01 -.341E+02 -.262E+04 0.146E+01 0.342E+02 0.262E+04 -.523E-01 -.132E-01 0.921E+00 0.151E-03 -.266E-03 -.159E-02
-.144E+02 -.241E+02 -.262E+04 0.144E+02 0.241E+02 0.262E+04 0.203E-01 0.468E-02 0.950E+00 -.173E-03 -.294E-03 -.147E-02
-.572E+02 0.814E+02 -.280E+03 0.624E+02 -.883E+02 0.279E+03 -.492E+01 0.664E+01 0.145E+01 0.613E-05 -.279E-04 0.543E-04
-.495E+02 -.763E+02 -.268E+03 0.540E+02 0.839E+02 0.264E+03 -.407E+01 -.689E+01 0.295E+01 0.378E-05 0.236E-04 0.267E-04
-.444E+02 0.730E+01 -.311E+03 0.524E+02 -.786E+01 0.312E+03 -.781E+01 0.542E+00 -.998E+00 0.510E-05 -.520E-05 0.805E-04
0.398E+02 -.883E+02 -.316E+03 -.424E+02 0.972E+02 0.316E+03 0.242E+01 -.825E+01 -.486E+00 -.262E-04 0.365E-04 0.107E-03
0.193E+01 0.343E+02 -.173E+04 -.391E+02 -.351E+02 0.175E+04 0.365E+02 0.399E+00 -.184E+02 -.661E-04 -.244E-04 0.325E-03
0.147E+03 0.484E+02 -.187E+04 -.173E+03 -.842E+02 0.187E+04 0.258E+02 0.351E+02 -.207E+01 -.141E-03 -.331E-04 0.720E-03
-.317E+03 0.392E+02 -.145E+04 0.367E+03 -.423E+02 0.144E+04 -.493E+02 0.344E+01 0.810E+01 0.152E-03 -.979E-04 0.112E-02
0.159E+03 -.256E+03 -.146E+04 -.189E+03 0.303E+03 0.146E+04 0.284E+02 -.442E+02 -.716E+01 -.127E-03 0.134E-03 0.118E-02
0.803E+02 0.208E+03 -.149E+04 -.850E+02 -.215E+03 0.150E+04 0.535E+01 0.427E+01 -.213E+01 -.298E-04 -.123E-03 0.112E-02
-----------------------------------------------------------------------------------------------
-.324E+02 0.855E+01 0.190E+02 -.966E-12 0.341E-12 0.105E-10 0.324E+02 -.855E+01 -.189E+02 -.233E-03 -.125E-03 -.174E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.05613 6.38908 29.05088 -0.000876 0.001110 -0.071212
9.67128 8.78783 29.04826 0.001284 -0.003494 -0.065959
8.28652 6.38954 29.04983 0.000418 -0.000103 -0.079237
6.89939 8.79012 29.04492 0.000069 -0.000754 -0.081928
12.44326 3.98761 0.00592 -0.002979 -0.002208 -0.067511
11.05741 1.58882 29.05047 -0.008110 -0.003128 -0.080570
9.67209 3.98722 29.04788 -0.000843 -0.002325 -0.081861
2.74282 1.58911 0.00780 -0.003075 -0.001680 -0.067549
15.21318 8.79023 29.04483 0.000608 0.008537 -0.077086
13.82717 6.38829 0.00005 -0.001047 0.006336 -0.070927
12.44247 8.78837 29.04747 0.000172 -0.000098 -0.078706
5.51265 6.38924 29.04860 0.003513 0.002814 -0.075518
8.28604 1.58613 29.04935 0.007810 -0.002266 -0.081422
6.89916 3.98664 29.04824 0.005427 -0.000793 -0.068888
5.51262 1.58647 0.00434 0.005271 -0.003459 -0.070233
4.12611 3.98679 0.00602 0.001519 -0.000886 -0.079919
12.44324 7.18592 2.28393 -0.002692 -0.006835 0.080533
11.05964 4.78698 2.28517 0.003921 0.007573 0.071022
9.67295 7.18673 2.28636 0.000810 0.000393 0.084537
13.83245 4.78541 2.29703 0.023537 -0.014220 0.121881
11.05713 9.58674 2.28505 -0.008807 -0.000860 0.078825
4.13063 2.39007 2.30297 -0.009088 0.023869 0.106275
8.28886 9.58936 2.28268 0.008570 0.000548 0.074225
12.45367 2.39132 2.29721 0.029339 0.016831 0.097791
8.28688 4.78560 2.27716 0.008321 0.013094 0.062679
6.90091 7.18900 2.27664 0.009194 0.003356 0.068751
5.51404 4.78626 2.28395 -0.027186 -0.008978 0.104655
15.21448 7.18578 2.27821 0.002535 -0.023984 0.086756
9.67478 2.38721 2.28377 0.008663 -0.011163 0.070305
13.82898 9.58934 2.28278 0.010804 0.009256 0.067840
6.89638 2.38774 2.28426 -0.021280 0.007843 0.079219
16.60342 9.59285 2.27792 -0.001536 0.007571 0.067888
5.50546 3.18878 4.56030 -0.019126 -0.003950 -0.038553
4.13038 5.58362 4.55628 -0.000171 0.005171 -0.028571
2.75896 3.19265 4.59161 0.011988 0.011691 -0.005350
12.44255 5.58351 4.54955 0.001774 0.002250 -0.004704
6.90218 0.78609 4.54382 0.003384 0.008119 -0.009973
11.06129 7.98444 4.54468 0.003792 0.008647 -0.011111
4.12797 0.78025 4.55183 0.001144 0.008985 -0.005387
13.83384 7.98964 4.53500 0.002604 0.003020 -0.004284
9.67475 5.57937 4.54398 0.004837 0.005650 -0.021824
8.29141 3.17713 4.52863 -0.005985 0.012900 0.005792
6.90693 5.59219 4.52608 -0.004321 -0.004206 0.002557
11.06682 3.17994 4.54322 -0.005203 0.007984 -0.004470
8.28596 7.98929 4.53874 0.002052 0.006631 -0.012917
1.36094 0.79009 4.54491 -0.004654 0.002723 -0.010164
5.51369 7.99692 4.52436 -0.004034 -0.001252 -0.003042
9.67633 0.78654 4.54628 -0.000329 0.004150 -0.011431
6.90714 3.98109 6.78126 0.016371 -0.000925 -0.077197
5.51636 1.56212 6.84425 -0.000066 0.022971 -0.004779
4.10701 3.98945 6.91106 0.016237 -0.009701 -0.021472
8.29007 1.57502 6.85211 -0.005157 0.028238 -0.006969
5.52610 6.41173 6.80860 0.003972 -0.010700 0.012046
15.21746 8.78793 6.84386 -0.001580 0.008329 -0.015739
13.81641 6.40358 6.83464 -0.002100 0.002354 -0.002183
12.44496 8.78226 6.84635 0.001372 0.007241 -0.012134
2.73714 1.56504 6.85906 -0.001974 0.006628 -0.006129
12.42345 3.98395 6.85734 0.002596 0.004600 -0.011419
11.05890 1.57944 6.85166 -0.012558 0.006762 -0.013316
9.68186 3.97987 6.84094 -0.044152 0.014591 0.009147
9.67416 8.77820 6.84951 -0.003375 0.005010 -0.015950
8.29912 6.39058 6.84201 -0.027457 -0.026449 0.013981
6.90445 8.78477 6.84095 -0.005256 -0.000753 -0.015233
11.05634 6.38361 6.85107 -0.005021 0.009630 -0.015715
7.62347 3.48462 9.31692 0.197854 -0.297070 -0.125613
7.51699 5.01353 9.15407 0.440697 0.690406 -0.324496
5.27652 4.31444 9.33758 0.204685 -0.018130 0.022101
4.05242 5.28342 9.26816 -0.174599 0.589991 0.044992
7.03802 4.24306 9.49272 -0.682396 -0.421303 0.247913
4.29673 4.35000 9.21398 -0.131795 -0.752951 -0.148067
8.67290 4.33231 11.74621 0.810324 0.377561 0.107764
6.55962 5.56486 12.15030 -1.318118 3.064245 0.326010
7.25524 4.36520 11.98040 0.689479 -3.400987 0.071231
-----------------------------------------------------------------------------------
total drift: -0.000007 0.000254 -0.001559
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.3791240829 eV
energy without entropy= -455.3804647714 energy(sigma->0) = -455.37957098
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.214 7.204 7.794
14 0.375 0.214 7.203 7.793
15 0.375 0.215 7.203 7.793
16 0.376 0.215 7.202 7.794
17 0.366 0.274 7.197 7.837
18 0.366 0.274 7.198 7.838
19 0.366 0.274 7.197 7.837
20 0.365 0.273 7.198 7.836
21 0.366 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 7.214 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 7.214 7.807
54 0.376 0.216 7.201 7.792
55 0.377 0.216 7.210 7.803
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.207 7.793
58 0.375 0.213 7.206 7.794
59 0.376 0.215 7.201 7.792
60 0.376 0.217 7.204 7.798
61 0.376 0.216 7.200 7.792
62 0.378 0.218 7.206 7.803
63 0.377 0.217 7.199 7.792
64 0.376 0.216 7.200 7.793
65 1.165 0.637 0.357 2.159
66 1.173 0.658 0.364 2.195
67 1.152 0.688 0.346 2.185
68 1.185 0.646 0.361 2.192
69 0.147 0.644 0.000 0.791
70 0.147 0.640 0.000 0.787
71 0.155 0.626 0.000 0.781
72 0.154 0.631 0.000 0.786
73 0.519 0.707 0.129 1.354
--------------------------------------------------
tot 29.49 21.52 462.39 513.40
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): 5991.648
User time (sec): 4734.496
System time (sec): 1257.153
Elapsed time (sec): 6004.758
Maximum memory used (kb): 221568.
Average memory used (kb): N/A
Minor page faults: 378811
Major page faults: 6
Voluntary context switches: 3508