./neb0_image01_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.23 19:33:44
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 0.663 0.665 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 19 2.80
18 2.80
2 0.414 0.915 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.80 21 2.80
19 2.81
3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.78 26 2.79 25 2.80
19 2.80
4 0.163 0.915 1.000- 6 2.77 2 2.77 8 2.77 3 2.77 12 2.77 9 2.77 32 2.80 26 2.80
23 2.81
5 0.914 0.415 0.000- 16 2.77 6 2.77 8 2.77 10 2.77 7 2.77 1 2.77 18 2.79 24 2.80
20 2.81
6 0.914 0.165 1.000- 7 2.77 5 2.77 4 2.77 13 2.77 8 2.77 9 2.77 32 2.79 29 2.80
24 2.82
7 0.664 0.415 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.79 29 2.80
18 2.81
8 0.164 0.165 0.000- 16 2.77 15 2.77 5 2.77 6 2.77 4 2.77 2 2.77 23 2.79 24 2.80
22 2.81
9 0.913 0.915 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 28 2.80 30 2.80
32 2.80
10 0.913 0.665 0.000- 11 2.77 5 2.77 1 2.77 12 2.77 16 2.77 9 2.77 28 2.79 17 2.79
20 2.82
11 0.664 0.915 1.000- 9 2.77 10 2.77 1 2.77 2 2.77 13 2.77 15 2.77 30 2.80 21 2.80
17 2.81
12 0.163 0.665 1.000- 10 2.77 9 2.77 4 2.77 3 2.77 16 2.77 14 2.78 28 2.79 26 2.79
27 2.80
13 0.664 0.164 1.000- 9 2.77 11 2.77 6 2.77 14 2.77 7 2.77 15 2.77 30 2.80 29 2.80
31 2.80
14 0.414 0.414 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.78 3 2.78 25 2.79 27 2.80
31 2.80
15 0.414 0.165 0.000- 8 2.77 2 2.77 11 2.77 14 2.77 16 2.77 13 2.77 31 2.79 21 2.79
22 2.81
16 0.163 0.415 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.79 20 2.80
22 2.81
17 0.747 0.748 0.079- 40 2.77 18 2.77 38 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.78
36 2.78 10 2.79 1 2.80 11 2.81
18 0.747 0.498 0.079- 41 2.76 17 2.77 29 2.77 36 2.77 19 2.77 24 2.77 25 2.77 20 2.77
44 2.77 5 2.79 1 2.80 7 2.81
19 0.497 0.748 0.079- 45 2.76 38 2.77 17 2.77 41 2.77 21 2.77 18 2.77 26 2.77 25 2.77
23 2.77 1 2.80 3 2.80 2 2.81
20 0.998 0.498 0.080- 24 2.76 34 2.76 36 2.76 22 2.76 27 2.77 28 2.77 18 2.77 17 2.77
35 2.79 16 2.80 5 2.81 10 2.82
21 0.497 0.998 0.079- 23 2.77 19 2.77 38 2.77 37 2.77 30 2.77 31 2.77 17 2.77 22 2.78
39 2.78 15 2.79 2 2.80 11 2.80
22 0.247 0.248 0.080- 33 2.75 24 2.76 39 2.76 31 2.76 27 2.76 20 2.76 23 2.77 21 2.78
35 2.79 16 2.81 8 2.81 15 2.81
23 0.247 0.998 0.079- 45 2.76 21 2.77 24 2.77 32 2.77 26 2.77 19 2.77 22 2.77 46 2.78
39 2.78 8 2.79 2 2.80 4 2.81
24 0.998 0.249 0.080- 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 2.80 35 2.80 5 2.80 6 2.82
25 0.497 0.498 0.079- 43 2.76 42 2.77 29 2.77 31 2.77 19 2.77 18 2.77 27 2.77 26 2.78
41 2.78 7 2.79 14 2.79 3 2.80
26 0.247 0.748 0.079- 43 2.76 47 2.76 19 2.77 45 2.77 23 2.77 28 2.77 32 2.78 27 2.78
25 2.78 3 2.79 12 2.79 4 2.80
27 0.247 0.498 0.079- 43 2.76 22 2.76 31 2.77 20 2.77 28 2.77 25 2.77 26 2.78 34 2.78
33 2.78 16 2.79 14 2.80 12 2.80
28 0.997 0.748 0.079- 47 2.76 40 2.77 20 2.77 17 2.77 27 2.77 26 2.77 30 2.78 34 2.78
32 2.78 10 2.79 12 2.79 9 2.80
29 0.747 0.248 0.079- 42 2.75 32 2.77 48 2.77 18 2.77 25 2.77 44 2.77 30 2.77 31 2.78
24 2.78 6 2.80 7 2.80 13 2.80
30 0.747 0.998 0.079- 40 2.76 21 2.77 37 2.77 29 2.77 31 2.77 48 2.78 17 2.78 28 2.78
32 2.78 13 2.80 11 2.80 9 2.80
31 0.497 0.248 0.079- 42 2.76 22 2.76 27 2.77 37 2.77 25 2.77 21 2.77 30 2.77 29 2.78
33 2.79 15 2.79 14 2.80 13 2.80
32 0.997 0.999 0.079- 47 2.75 29 2.77 23 2.77 26 2.78 48 2.78 30 2.78 24 2.78 46 2.78
28 2.78 6 2.79 4 2.80 9 2.80
33 0.329 0.332 0.157- 49 2.73 35 2.75 22 2.75 34 2.76 39 2.78 37 2.78 27 2.78 43 2.78
42 2.79 31 2.79 50 2.80 51 2.86
34 0.081 0.581 0.157- 35 2.76 20 2.76 33 2.76 53 2.77 40 2.77 36 2.78 27 2.78 43 2.78
28 2.78 47 2.78 55 2.80 51 2.84
35 0.082 0.332 0.159- 33 2.75 34 2.76 36 2.77 39 2.77 46 2.78 44 2.78 22 2.79 51 2.79
57 2.79 58 2.79 20 2.79 24 2.80
36 0.830 0.581 0.157- 20 2.76 41 2.77 44 2.77 38 2.77 18 2.77 35 2.77 34 2.78 17 2.78
40 2.78 55 2.79 64 2.80 58 2.81
37 0.580 0.081 0.157- 42 2.77 40 2.77 31 2.77 21 2.77 30 2.77 39 2.77 38 2.77 48 2.78
33 2.78 50 2.80 52 2.80 56 2.80
38 0.581 0.831 0.157- 19 2.77 17 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 64 2.81 61 2.81
39 0.331 0.081 0.157- 22 2.76 45 2.76 46 2.76 38 2.77 37 2.77 35 2.77 33 2.78 23 2.78
21 2.78 50 2.79 61 2.80 57 2.81
40 0.831 0.832 0.156- 30 2.76 17 2.77 47 2.77 28 2.77 37 2.77 48 2.77 38 2.77 34 2.77
36 2.78 55 2.79 54 2.81 56 2.81
41 0.581 0.580 0.157- 18 2.76 36 2.77 43 2.77 19 2.77 42 2.77 44 2.77 38 2.78 25 2.78
45 2.79 62 2.79 60 2.79 64 2.81
42 0.581 0.330 0.156- 29 2.75 31 2.76 48 2.76 49 2.76 37 2.77 25 2.77 41 2.77 44 2.78
43 2.78 33 2.79 60 2.81 52 2.82
43 0.331 0.582 0.156- 26 2.76 27 2.76 25 2.76 45 2.77 49 2.77 41 2.77 34 2.78 47 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.832 0.331 0.157- 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 2.79 58 2.80 59 2.81
45 0.330 0.832 0.157- 39 2.76 23 2.76 19 2.76 43 2.77 46 2.77 47 2.77 26 2.77 38 2.78
41 2.79 62 2.80 63 2.80 61 2.81
46 0.081 0.082 0.157- 24 2.76 44 2.76 39 2.76 47 2.77 45 2.77 48 2.77 23 2.78 35 2.78
32 2.78 63 2.80 59 2.81 57 2.81
47 0.080 0.833 0.156- 32 2.75 48 2.76 28 2.76 26 2.76 40 2.77 46 2.77 45 2.77 53 2.77
43 2.78 34 2.78 54 2.82 63 2.82
48 0.831 0.082 0.157- 47 2.76 42 2.76 44 2.77 29 2.77 40 2.77 46 2.77 30 2.78 32 2.78
37 2.78 54 2.80 59 2.80 52 2.80
49 0.414 0.414 0.233- 65 2.61 66 2.69 33 2.73 42 2.76 43 2.77 52 2.78 60 2.79 50 2.79
62 2.79 53 2.79 51 2.80
50 0.414 0.163 0.236- 61 2.76 56 2.76 57 2.77 52 2.78 49 2.79 39 2.79 37 2.80 33 2.80
51 2.82
51 0.160 0.416 0.238- 67 2.72 68 2.75 58 2.76 55 2.77 57 2.78 35 2.79 49 2.80 53 2.81
50 2.82 34 2.84 33 2.86
52 0.664 0.164 0.236- 54 2.76 56 2.77 59 2.77 50 2.78 60 2.78 49 2.78 37 2.80 48 2.80
42 2.82
53 0.163 0.668 0.234- 63 2.74 54 2.75 34 2.77 47 2.77 62 2.78 43 2.79 49 2.79 55 2.80
51 2.81
54 0.914 0.915 0.236- 53 2.75 52 2.76 59 2.76 55 2.77 56 2.77 63 2.78 48 2.80 40 2.81
47 2.82
55 0.911 0.667 0.236- 56 2.74 64 2.76 54 2.77 51 2.77 36 2.79 40 2.79 58 2.79 53 2.80
34 2.80
56 0.664 0.914 0.236- 55 2.74 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.80
40 2.81
57 0.164 0.163 0.237- 63 2.75 59 2.77 61 2.77 50 2.77 51 2.78 35 2.79 58 2.79 46 2.81
39 2.81
58 0.912 0.415 0.237- 60 2.74 51 2.76 64 2.76 59 2.77 35 2.79 57 2.79 55 2.79 44 2.80
36 2.81
59 0.914 0.164 0.236- 54 2.76 58 2.77 57 2.77 60 2.77 63 2.77 52 2.77 48 2.80 46 2.81
44 2.81
60 0.665 0.414 0.236- 58 2.74 59 2.77 64 2.77 52 2.78 62 2.78 49 2.79 41 2.79 44 2.79
42 2.81
61 0.414 0.914 0.236- 62 2.75 50 2.76 57 2.77 64 2.77 63 2.77 56 2.77 39 2.80 38 2.81
45 2.81
62 0.415 0.666 0.236- 66 2.69 61 2.75 64 2.75 63 2.77 53 2.78 60 2.78 49 2.79 41 2.79
45 2.80 43 2.82
63 0.164 0.915 0.236- 53 2.74 57 2.75 59 2.77 61 2.77 62 2.77 54 2.78 46 2.80 45 2.80
47 2.82
64 0.664 0.664 0.236- 62 2.75 55 2.76 58 2.76 61 2.77 60 2.77 56 2.77 36 2.80 38 2.81
41 2.81
65 0.522 0.368 0.316- 69 0.98 66 1.55 49 2.61
66 0.427 0.529 0.313- 69 0.99 65 1.55 49 2.69 62 2.69
67 0.251 0.458 0.320- 70 0.99 68 1.56 51 2.72
68 0.093 0.570 0.318- 70 0.98 67 1.56 51 2.75
69 0.425 0.443 0.321- 65 0.98 66 0.99
70 0.157 0.469 0.319- 68 0.98 67 0.99
71 0.569 0.445 0.405-
72 0.310 0.573 0.412-
73 0.442 0.444 0.414-
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
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
position of ions in fractional coordinates (direct lattice)
0.663433410 0.664798150 0.999924770
0.413698320 0.914543100 0.999789240
0.413683200 0.664870640 0.999870890
0.163497070 0.914901650 0.999617260
0.913690960 0.414629310 0.000309200
0.913568840 0.164878300 0.999904150
0.663795910 0.414568220 0.999770350
0.163624270 0.164923920 0.000406150
0.913302190 0.914916170 0.999612330
0.913403430 0.664673270 0.000006530
0.663583690 0.914628020 0.999748870
0.163417800 0.664822410 0.999807050
0.663824160 0.164457670 0.999846210
0.413677610 0.414477340 0.999788250
0.413568360 0.164510780 0.000228070
0.163486500 0.414500270 0.000315160
0.747193710 0.747620960 0.078969680
0.747388350 0.497843610 0.079034220
0.497324740 0.747746420 0.079094880
0.997654020 0.497601390 0.079643730
0.497129000 0.997687270 0.079027610
0.247160430 0.248383680 0.079951430
0.247388490 0.998097160 0.078905530
0.998121180 0.248580850 0.079654540
0.497355680 0.497627190 0.078620610
0.247104160 0.748100570 0.078593770
0.247156660 0.497734490 0.078969350
0.997137960 0.747602020 0.078673620
0.747473760 0.247942790 0.078961990
0.746939390 0.998092930 0.078910650
0.496534810 0.248022900 0.078986750
0.997034420 0.998641550 0.078659850
0.329482660 0.331631790 0.157396320
0.080582910 0.581275460 0.157089000
0.081665460 0.332034320 0.158765410
0.830473890 0.580828280 0.157053820
0.580379900 0.081339610 0.156873020
0.580849680 0.830976470 0.156842190
0.330574950 0.080712690 0.157215250
0.830544670 0.831730160 0.156433370
0.581188560 0.580365130 0.156747140
0.581346680 0.330269230 0.156194960
0.330755070 0.582005830 0.155948440
0.831804830 0.330504580 0.156846220
0.330143130 0.831745980 0.156511780
0.080672450 0.081915530 0.156941560
0.079678620 0.832718920 0.155923380
0.830788510 0.081505560 0.156817480
0.413532720 0.414385520 0.233429710
0.414464140 0.162548640 0.236115170
0.160114730 0.415914460 0.238307690
0.664490640 0.163527760 0.236167940
0.162983440 0.667919170 0.234308520
0.913621390 0.915102680 0.235857130
0.911203340 0.666853560 0.235503380
0.663773830 0.914386950 0.236033500
0.164105730 0.162947040 0.236832220
0.911876510 0.414570780 0.236672610
0.914064170 0.164081690 0.236267790
0.665029210 0.414081740 0.235673640
0.414156100 0.914032960 0.236176660
0.414679270 0.665557150 0.235585430
0.164099480 0.914756210 0.235766290
0.663625240 0.664478170 0.236213510
0.521851540 0.367924650 0.315688540
0.427254900 0.528602250 0.313342320
0.250702750 0.458395870 0.320461700
0.092635000 0.569725520 0.318113730
0.425108410 0.442571110 0.320557450
0.156929260 0.468674210 0.318852950
0.569390760 0.444587240 0.404530930
0.310399620 0.573111210 0.412157450
0.441787510 0.443598250 0.413963060
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)
0.030065514 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716665 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716665 0.034716665 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 13.205631 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
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 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)
0.66343341 0.66479815 0.99992477
0.41369832 0.91454310 0.99978924
0.41368320 0.66487064 0.99987089
0.16349707 0.91490165 0.99961726
0.91369096 0.41462931 0.00030920
0.91356884 0.16487830 0.99990415
0.66379591 0.41456822 0.99977035
0.16362427 0.16492392 0.00040615
0.91330219 0.91491617 0.99961233
0.91340343 0.66467327 0.00000653
0.66358369 0.91462802 0.99974887
0.16341780 0.66482241 0.99980705
0.66382416 0.16445767 0.99984621
0.41367761 0.41447734 0.99978825
0.41356836 0.16451078 0.00022807
0.16348650 0.41450027 0.00031516
0.74719371 0.74762096 0.07896968
0.74738835 0.49784361 0.07903422
0.49732474 0.74774642 0.07909488
0.99765402 0.49760139 0.07964373
0.49712900 0.99768727 0.07902761
0.24716043 0.24838368 0.07995143
0.24738849 0.99809716 0.07890553
0.99812118 0.24858085 0.07965454
0.49735568 0.49762719 0.07862061
0.24710416 0.74810057 0.07859377
0.24715666 0.49773449 0.07896935
0.99713796 0.74760202 0.07867362
0.74747376 0.24794279 0.07896199
0.74693939 0.99809293 0.07891065
0.49653481 0.24802290 0.07898675
0.99703442 0.99864155 0.07865985
0.32948266 0.33163179 0.15739632
0.08058291 0.58127546 0.15708900
0.08166546 0.33203432 0.15876541
0.83047389 0.58082828 0.15705382
0.58037990 0.08133961 0.15687302
0.58084968 0.83097647 0.15684219
0.33057495 0.08071269 0.15721525
0.83054467 0.83173016 0.15643337
0.58118856 0.58036513 0.15674714
0.58134668 0.33026923 0.15619496
0.33075507 0.58200583 0.15594844
0.83180483 0.33050458 0.15684622
0.33014313 0.83174598 0.15651178
0.08067245 0.08191553 0.15694156
0.07967862 0.83271892 0.15592338
0.83078851 0.08150556 0.15681748
0.41353272 0.41438552 0.23342971
0.41446414 0.16254864 0.23611517
0.16011473 0.41591446 0.23830769
0.66449064 0.16352776 0.23616794
0.16298344 0.66791917 0.23430852
0.91362139 0.91510268 0.23585713
0.91120334 0.66685356 0.23550338
0.66377383 0.91438695 0.23603350
0.16410573 0.16294704 0.23683222
0.91187651 0.41457078 0.23667261
0.91406417 0.16408169 0.23626779
0.66502921 0.41408174 0.23567364
0.41415610 0.91403296 0.23617666
0.41467927 0.66555715 0.23558543
0.16409948 0.91475621 0.23576629
0.66362524 0.66447817 0.23621351
0.52185154 0.36792465 0.31568854
0.42725490 0.52860225 0.31334232
0.25070275 0.45839587 0.32046170
0.09263500 0.56972552 0.31811373
0.42510841 0.44257111 0.32055745
0.15692926 0.46867421 0.31885295
0.56939076 0.44458724 0.40453093
0.31039962 0.57311121 0.41215745
0.44178751 0.44359825 0.41396306
position of ions in cartesian coordinates (Angst):
11.04069474 6.38308390 29.05022512
9.65635543 8.78101923 29.04628764
8.27214107 6.38377992 29.04865977
6.88438688 8.78446186 29.04129121
12.42847670 3.98107858 0.00898301
11.04264061 1.58308506 29.04962606
9.65757671 3.98049202 29.04573884
2.72833332 1.58352309 0.01179964
15.19748149 8.78460128 29.04114798
13.81139500 6.38188486 0.00018971
12.42728020 8.78183459 29.04511480
5.49720634 6.38331684 29.04680507
8.27141466 1.57904637 29.04794276
6.88403643 3.97961943 29.04625888
5.49714814 1.57955631 0.00662598
4.11031982 3.97983960 0.00915616
12.42846086 7.17831016 2.29425958
11.04599064 4.78006374 2.29613462
9.65888415 7.17951477 2.29789694
13.81931827 4.77773806 2.31384236
11.04224853 9.57933104 2.29594258
4.11714532 2.38486504 2.32278178
8.27567276 9.58326661 2.29239587
12.44406479 2.38675818 2.31415641
8.27270381 4.77798578 2.28411825
6.88667690 7.18291515 2.28333849
5.49936719 4.77901602 2.29424999
15.19946268 7.17812831 2.28565832
9.66162495 2.38063182 2.29403617
13.81412001 9.58322600 2.29254461
6.87993408 2.38140100 2.29475550
16.58993975 9.58849359 2.28525827
5.49132533 3.18417484 4.57274254
4.11568591 5.58113772 4.56381415
2.74603231 3.18803974 4.61251790
12.42717303 5.57684410 4.56279209
6.88551574 0.78098526 4.55753941
11.04629837 7.97865116 4.55664372
4.11247803 0.77496586 4.56748202
13.81881971 7.98588774 4.54476652
9.66080414 5.57239715 4.55388229
8.27616316 3.17109217 4.53784013
6.89336831 5.58815039 4.53067813
11.05427219 3.17335189 4.55676080
8.27100575 7.98603964 4.54704452
1.34850198 0.78651498 4.55953066
5.49952431 7.99538135 4.52995008
9.66269080 0.78257863 4.55592584
6.88192105 3.97873782 6.78169581
5.49620253 1.56071675 6.85971490
4.08077683 3.99341799 6.92341289
8.27364895 1.57011781 6.86124799
5.50955736 6.41305049 6.80722736
15.20205434 8.78639206 6.85221821
13.79908915 6.40281900 6.84194092
12.42805190 8.77951995 6.85734219
2.72271248 1.56454200 6.88054693
12.40803562 3.98051660 6.87590987
11.04371631 1.57543638 6.86414888
9.66855341 3.97582106 6.84688739
9.65860285 8.77612110 6.86150133
8.28699003 6.39037147 6.84432467
6.89025950 8.78306541 6.84957909
11.04104775 6.38001160 6.86257191
7.82528744 3.53264207 9.17151313
7.66721218 5.07539396 9.10334978
5.32061068 4.40130481 9.31018493
4.18527971 5.47024055 9.24197074
7.16650496 4.24936280 9.31296670
4.33793087 4.49999267 9.26344687
8.77732521 4.26872075 11.75259873
6.61838260 5.50274837 11.97416752
7.35711837 4.25922492 12.02662485
--------------------------------------------------------------------------------------------------------
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 4675 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4216007E+04 (-0.2538042E+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 266,
dipolmoment 0.000000 0.000000 -0.000152 electrons x Angstroem
Tr[quadrupol] -14406.096459
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010406 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64181932
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400716.07268545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.20571880
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00168440
eigenvalues EBANDS = 2462.57439975
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4216.00675571 eV
energy without entropy = 4216.00844011 energy(sigma->0) = 4216.00731718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.4322301E+04 (-0.3928272E+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 266,
dipolmoment 0.000000 0.000000 -0.000152 electrons x Angstroem
Tr[quadrupol] -14406.096459
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010406 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64181932
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400716.07268545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.20571880
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00256801
eigenvalues EBANDS = -1859.73076368
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.29415531 eV
energy without entropy = -106.29672332 energy(sigma->0) = -106.29501131
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10184
total energy-change (2. order) :-0.3211439E+03 (-0.3001254E+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 266,
dipolmoment 0.000000 0.000000 -0.000152 electrons x Angstroem
Tr[quadrupol] -14406.096459
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010406 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64181932
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400716.07268545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.20571880
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00965029
eigenvalues EBANDS = -2180.88176407
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.43807342 eV
energy without entropy = -427.44772371 energy(sigma->0) = -427.44129019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10800
total energy-change (2. order) :-0.8475207E+01 (-0.8376866E+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 266,
dipolmoment 0.000000 0.000000 -0.000152 electrons x Angstroem
Tr[quadrupol] -14406.096459
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010406 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64181932
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400716.07268545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.20571880
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01173205
eigenvalues EBANDS = -2189.35905275
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.91328035 eV
energy without entropy = -435.92501239 energy(sigma->0) = -435.91719103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11200
total energy-change (2. order) :-0.2909126E+00 (-0.2901520E+00)
number of electron 674.0000008 magnetization 69.8734812
augmentation part 188.3534951 magnetization 53.6279796
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.000152 electrons x Angstroem
Tr[quadrupol] -14406.096459
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010406 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99419E+01 rms(broyden)= 0.99414E+01
rms(prec ) = 0.10017E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64181932
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400716.07268545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.20571880
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01183726
eigenvalues EBANDS = -2189.65007056
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.20419295 eV
energy without entropy = -436.21603021 energy(sigma->0) = -436.20813870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9715
total energy-change (2. order) : 0.4738006E+02 (-0.1106991E+02)
number of electron 674.0000009 magnetization 67.0561690
augmentation part 199.3852116 magnetization 50.5839789
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.797049 electrons x Angstroem
Tr[quadrupol] -14393.288155
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018585 eV
added-field ion interaction 37.766776 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71721E+01 rms(broyden)= 0.71715E+01
rms(prec ) = 0.76606E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9201
0.9201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.40041562
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -399858.45563696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64941417
PAW double counting = 52066.87324012 -50358.65348193
entropy T*S EENTRO = 0.01937230
eigenvalues EBANDS = -2952.46471859
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.82413128 eV
energy without entropy = -388.84350358 energy(sigma->0) = -388.83058871
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11263
total energy-change (2. order) :-0.3871404E+03 (-0.4104838E+02)
number of electron 674.0000008 magnetization 65.4688890
augmentation part 182.1077048 magnetization 48.1220022
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -6.243470 electrons x Angstroem
Tr[quadrupol] -14405.899351
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.140395 eV
added-field ion interaction -239.951277 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14537E+02 rms(broyden)= 0.14536E+02
rms(prec ) = 0.19472E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6172
1.0801 0.1543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1112.56055361
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400721.42675904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.99668845
PAW double counting = 56064.81595264 -54390.23325997
entropy T*S EENTRO = 0.00273238
eigenvalues EBANDS = -2156.48767618
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -775.96450412 eV
energy without entropy = -775.96723650 energy(sigma->0) = -775.96541491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10069
total energy-change (2. order) : 0.2791227E+03 (-0.1116692E+02)
number of electron 674.0000008 magnetization 62.7020118
augmentation part 196.1834695 magnetization 50.2144287
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 2.473310 electrons x Angstroem
Tr[quadrupol] -14409.035227
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.178962 eV
added-field ion interaction 95.055127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90710E+01 rms(broyden)= 0.90707E+01
rms(prec ) = 0.10293E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6339
1.4099 0.3309 0.1609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1448.52839069
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400434.97284756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.17466583
PAW double counting = 58011.44125478 -56361.27731238
entropy T*S EENTRO = -0.01384238
eigenvalues EBANDS = -2475.52939994
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.84182697 eV
energy without entropy = -496.82798459 energy(sigma->0) = -496.83721284
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10183
total energy-change (2. order) : 0.8429380E+02 (-0.6710757E+01)
number of electron 674.0000009 magnetization 60.3345895
augmentation part 200.8865582 magnetization 48.3568977
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.201575 electrons x Angstroem
Tr[quadrupol] -14386.889988
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001189 eV
added-field ion interaction -8.949841 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55010E+01 rms(broyden)= 0.55008E+01
rms(prec ) = 0.72009E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7079
1.7022 0.6204 0.3868 0.1221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.70119571
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -399816.25805530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.44503840
PAW double counting = 60699.52472776 -59078.28622806
entropy T*S EENTRO = -0.00371594
eigenvalues EBANDS = -2881.47824967
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.54802309 eV
energy without entropy = -412.54430716 energy(sigma->0) = -412.54678445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10333
total energy-change (2. order) : 0.1473470E+02 (-0.4129732E+01)
number of electron 674.0000009 magnetization 58.6257988
augmentation part 199.9593032 magnetization 43.8927287
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -2.363562 electrons x Angstroem
Tr[quadrupol] -14411.522571
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.163432 eV
added-field ion interaction -90.837248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43920E+01 rms(broyden)= 0.43914E+01
rms(prec ) = 0.63014E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6929
1.8510 0.6460 0.4584 0.3829 0.1261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1262.65154553
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400444.96495435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.04249055
PAW double counting = 61192.88448415 -59564.73759301
entropy T*S EENTRO = -0.02613865
eigenvalues EBANDS = -2163.47042125
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.81332305 eV
energy without entropy = -397.78718440 energy(sigma->0) = -397.80461016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10332
total energy-change (2. order) : 0.4806728E+01 (-0.2500662E+01)
number of electron 674.0000009 magnetization 56.9080123
augmentation part 199.2970875 magnetization 41.0455007
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.634826 electrons x Angstroem
Tr[quadrupol] -14424.824191
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011790 eV
added-field ion interaction -26.291943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47045E+01 rms(broyden)= 0.47043E+01
rms(prec ) = 0.59806E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6761
2.1458 0.7328 0.4253 0.4253 0.1284 0.1993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.34849289
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400681.45775086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66221589
PAW double counting = 61661.36794456 -60034.72322958
entropy T*S EENTRO = -0.00877295
eigenvalues EBANDS = -1988.00275930
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.00659536 eV
energy without entropy = -392.99782241 energy(sigma->0) = -393.00367104
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9970
total energy-change (2. order) : 0.1639180E+02 (-0.7853722E+00)
number of electron 674.0000009 magnetization 55.9298309
augmentation part 200.3871668 magnetization 39.8460517
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.046566 electrons x Angstroem
Tr[quadrupol] -14416.767220
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000063 eV
added-field ion interaction 2.067492 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29977E+01 rms(broyden)= 0.29968E+01
rms(prec ) = 0.38137E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6372
2.0749 0.6206 0.6206 0.3800 0.3800 0.1272 0.2572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.71965420
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400488.48223435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95981603
PAW double counting = 62392.90370173 -60775.40247833
entropy T*S EENTRO = 0.01106323
eigenvalues EBANDS = -2183.13158370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.61479720 eV
energy without entropy = -376.62586043 energy(sigma->0) = -376.61848494
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10167
total energy-change (2. order) : 0.4810220E+00 (-0.3371440E+00)
number of electron 674.0000009 magnetization 55.3233890
augmentation part 200.8098305 magnetization 39.3598241
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.253830 electrons x Angstroem
Tr[quadrupol] -14411.778086
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001885 eV
added-field ion interaction 8.240635 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25086E+01 rms(broyden)= 0.25086E+01
rms(prec ) = 0.32520E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5952
2.0889 0.5701 0.4681 0.4681 0.4114 0.4114 0.1275 0.2159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.89097567
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400374.15168330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.46472812
PAW double counting = 62201.70102847 -60583.07958228
entropy T*S EENTRO = 0.00072738
eigenvalues EBANDS = -2302.76723324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.13377519 eV
energy without entropy = -376.13450257 energy(sigma->0) = -376.13401765
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10129
total energy-change (2. order) : 0.1648098E+01 (-0.1334743E+00)
number of electron 674.0000009 magnetization 53.9804027
augmentation part 200.9053874 magnetization 38.1723378
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.274906 electrons x Angstroem
Tr[quadrupol] -14408.800438
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002211 eV
added-field ion interaction 7.284425 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16875E+01 rms(broyden)= 0.16875E+01
rms(prec ) = 0.20718E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6131
2.1304 0.6969 0.6969 0.6136 0.4130 0.4130 0.1274 0.2343 0.1922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.93443989
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400316.77591074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.94650056
PAW double counting = 62206.55872838 -60588.03766030
entropy T*S EENTRO = -0.01186298
eigenvalues EBANDS = -2355.90717611
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.48567730 eV
energy without entropy = -374.47381432 energy(sigma->0) = -374.48172297
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10451
total energy-change (2. order) :-0.2261658E+01 (-0.1282318E+00)
number of electron 674.0000009 magnetization 52.2298645
augmentation part 201.0198573 magnetization 36.4938247
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.351810 electrons x Angstroem
Tr[quadrupol] -14403.547854
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003621 eV
added-field ion interaction 8.272543 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11837E+01 rms(broyden)= 0.11836E+01
rms(prec ) = 0.12604E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6208
2.1107 0.8624 0.8624 0.5444 0.5444 0.3621 0.3621 0.1274 0.2363 0.1961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.92114760
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400212.64347110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.07906484
PAW double counting = 62286.47733669 -60668.81208526
entropy T*S EENTRO = -0.00741292
eigenvalues EBANDS = -2459.56917926
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.74733543 eV
energy without entropy = -376.73992250 energy(sigma->0) = -376.74486445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10442
total energy-change (2. order) :-0.5060613E+01 (-0.1062869E+00)
number of electron 674.0000009 magnetization 49.4695482
augmentation part 201.0304161 magnetization 33.9968797
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.457953 electrons x Angstroem
Tr[quadrupol] -14401.535466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006135 eV
added-field ion interaction 25.798372 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13240E+01 rms(broyden)= 0.13240E+01
rms(prec ) = 0.15875E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6456
1.9646 1.0893 1.0893 0.6625 0.6625 0.3648 0.3648 0.3468 0.1274 0.2447
0.1847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.44446239
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400169.31473599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.11070557
PAW double counting = 62243.31220430 -60624.50671781
entropy T*S EENTRO = -0.01157308
eigenvalues EBANDS = -2523.64955753
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.80794816 eV
energy without entropy = -381.79637508 energy(sigma->0) = -381.80409047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11227
total energy-change (2. order) :-0.5178435E+01 (-0.1845062E+00)
number of electron 674.0000009 magnetization 47.0350674
augmentation part 200.6614358 magnetization 32.1459694
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.565458 electrons x Angstroem
Tr[quadrupol] -14401.897022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009354 eV
added-field ion interaction 36.915885 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10188E+01 rms(broyden)= 0.10187E+01
rms(prec ) = 0.11461E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6663
1.7765 1.7765 0.9758 0.6904 0.6904 0.5692 0.3648 0.3648 0.1274 0.2514
0.2261 0.1827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.55875604
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400186.85697642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.10381729
PAW double counting = 62110.57570690 -60488.65082865
entropy T*S EENTRO = -0.00399110
eigenvalues EBANDS = -2522.52013130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.98638325 eV
energy without entropy = -386.98239215 energy(sigma->0) = -386.98505288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10722
total energy-change (2. order) :-0.3769533E+01 (-0.1020597E+00)
number of electron 674.0000009 magnetization 44.8139483
augmentation part 200.4839727 magnetization 30.3320805
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.675236 electrons x Angstroem
Tr[quadrupol] -14402.102447
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013339 eV
added-field ion interaction 48.112046 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69583E+00 rms(broyden)= 0.69580E+00
rms(prec ) = 0.74083E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6697
1.9523 1.9523 0.8553 0.6716 0.6716 0.7114 0.3758 0.3758 0.3547 0.1274
0.2381 0.2381 0.1822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.75093266
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400191.30023256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.52098981
PAW double counting = 62085.90776709 -60462.89300893
entropy T*S EENTRO = -0.00928893
eigenvalues EBANDS = -2531.54033927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.75591613 eV
energy without entropy = -390.74662721 energy(sigma->0) = -390.75281983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10511
total energy-change (2. order) :-0.3266176E+01 (-0.5323756E-01)
number of electron 674.0000009 magnetization 41.7617679
augmentation part 200.4758206 magnetization 27.9349404
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.746307 electrons x Angstroem
Tr[quadrupol] -14401.234198
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016294 eV
added-field ion interaction 50.949350 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65509E+00 rms(broyden)= 0.65509E+00
rms(prec ) = 0.73032E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7038
2.1097 2.1097 0.8668 0.8668 0.7043 0.7043 0.6370 0.3810 0.3810 0.1274
0.3150 0.2430 0.2250 0.1823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.58528144
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400174.40387173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.17111183
PAW double counting = 62117.63388616 -60494.90349654
entropy T*S EENTRO = -0.01324057
eigenvalues EBANDS = -2551.89902709
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.02209253 eV
energy without entropy = -394.00885196 energy(sigma->0) = -394.01767901
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11435
total energy-change (2. order) :-0.3546429E+01 (-0.9532008E-01)
number of electron 674.0000009 magnetization 38.2931786
augmentation part 200.4912224 magnetization 25.5185523
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.766622 electrons x Angstroem
Tr[quadrupol] -14400.614030
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017194 eV
added-field ion interaction 52.336179 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74167E+00 rms(broyden)= 0.74166E+00
rms(prec ) = 0.87718E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7257
2.2713 2.2713 1.0602 1.0602 0.6987 0.6987 0.6177 0.3735 0.3735 0.3931
0.1274 0.2940 0.2381 0.2251 0.1821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.97121131
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400159.45699455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.76621199
PAW double counting = 62124.85502739 -60502.45277673
entropy T*S EENTRO = -0.01652007
eigenvalues EBANDS = -2569.04194477
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.56852145 eV
energy without entropy = -397.55200137 energy(sigma->0) = -397.56301475
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11940
total energy-change (2. order) :-0.3039141E+01 (-0.1152749E+00)
number of electron 674.0000009 magnetization 35.4759154
augmentation part 200.4354368 magnetization 24.0495289
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.765363 electrons x Angstroem
Tr[quadrupol] -14400.634357
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017137 eV
added-field ion interaction 47.683166 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72723E+00 rms(broyden)= 0.72722E+00
rms(prec ) = 0.85755E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7432
2.4424 2.4424 1.2065 1.2065 0.6757 0.6757 0.5876 0.5876 0.3732 0.3732
0.1274 0.3226 0.1822 0.2361 0.2361 0.2154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.31825466
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400163.04616134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.70678797
PAW double counting = 62095.83144461 -60473.39912831
entropy T*S EENTRO = -0.01736688
eigenvalues EBANDS = -2561.80875739
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.60766269 eV
energy without entropy = -400.59029581 energy(sigma->0) = -400.60187373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11537
total energy-change (2. order) :-0.2388283E+01 (-0.7116711E-01)
number of electron 674.0000009 magnetization 29.7635383
augmentation part 200.3425949 magnetization 19.3945103
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.704921 electrons x Angstroem
Tr[quadrupol] -14401.294374
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014537 eV
added-field ion interaction 41.814293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63573E+00 rms(broyden)= 0.63572E+00
rms(prec ) = 0.74779E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8249
3.6822 2.4250 1.3855 1.3855 0.6774 0.6774 0.6838 0.6838 0.3758 0.3758
0.4032 0.1274 0.2931 0.2425 0.2252 0.1823 0.1979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.45198087
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400178.92941858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.90297276
PAW double counting = 62035.85041321 -60413.05495757
entropy T*S EENTRO = -0.01740982
eigenvalues EBANDS = -2541.00679051
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.99594564 eV
energy without entropy = -402.97853583 energy(sigma->0) = -402.99014237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12944
total energy-change (2. order) :-0.4241192E+01 (-0.2055318E+00)
number of electron 674.0000009 magnetization 26.4926882
augmentation part 200.1121627 magnetization 18.4628927
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.492499 electrons x Angstroem
Tr[quadrupol] -14403.041053
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007096 eV
added-field ion interaction 23.336186 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64636E+00 rms(broyden)= 0.64635E+00
rms(prec ) = 0.76892E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8460
4.3643 2.5071 1.4294 1.4294 0.6826 0.6826 0.6759 0.6759 0.4949 0.3758
0.3758 0.1274 0.2936 0.2771 0.2308 0.2308 0.1822 0.1926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.98131563
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400221.13487650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.74285397
PAW double counting = 61901.42357928 -60277.84248202
entropy T*S EENTRO = -0.02224758
eigenvalues EBANDS = -2482.19254444
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.23713767 eV
energy without entropy = -407.21489009 energy(sigma->0) = -407.22972181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11804
total energy-change (2. order) :-0.2062351E+01 (-0.6263153E-01)
number of electron 674.0000009 magnetization 25.5753742
augmentation part 199.9976816 magnetization 19.1030195
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.307676 electrons x Angstroem
Tr[quadrupol] -14404.533941
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002769 eV
added-field ion interaction 12.742710 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65530E+00 rms(broyden)= 0.65530E+00
rms(prec ) = 0.79239E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8026
4.3455 2.4919 1.4255 1.4255 0.6822 0.6822 0.6797 0.6797 0.4925 0.3758
0.3758 0.1274 0.2976 0.2760 0.2313 0.2313 0.1822 0.1928 0.0540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.39216583
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400250.85453940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.11698095
PAW double counting = 61815.39016197 -60191.39233226
entropy T*S EENTRO = -0.02156071
eigenvalues EBANDS = -2442.73762892
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.29948855 eV
energy without entropy = -409.27792784 energy(sigma->0) = -409.29230165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10543
total energy-change (2. order) :-0.3711850E+00 (-0.6848983E-02)
number of electron 674.0000009 magnetization 24.8421691
augmentation part 199.9783754 magnetization 18.7892413
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.243472 electrons x Angstroem
Tr[quadrupol] -14405.108689
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001734 eV
added-field ion interaction 9.357206 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63911E+00 rms(broyden)= 0.63911E+00
rms(prec ) = 0.77455E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7723
4.3400 2.4891 1.4242 1.4242 0.6823 0.6823 0.6806 0.6806 0.4965 0.3759
0.3759 0.1274 0.2975 0.2785 0.2313 0.2313 0.1822 0.1930 0.1705 0.0819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.00769734
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400260.88780786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.82321094
PAW double counting = 61791.26231360 -60167.18332764
entropy T*S EENTRO = -0.02106346
eigenvalues EBANDS = -2429.47896050
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.67067360 eV
energy without entropy = -409.64961013 energy(sigma->0) = -409.66365244
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10690
total energy-change (2. order) :-0.2688367E+00 (-0.3835426E-02)
number of electron 674.0000009 magnetization 23.4412179
augmentation part 199.9648673 magnetization 17.7479215
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.242259 electrons x Angstroem
Tr[quadrupol] -14406.152308
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001717 eV
added-field ion interaction 19.429902 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60589E+00 rms(broyden)= 0.60589E+00
rms(prec ) = 0.71690E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7464
4.3434 2.4900 1.4249 1.4249 0.6822 0.6822 0.6811 0.6811 0.4944 0.3758
0.3758 0.2979 0.2785 0.2314 0.2314 0.1274 0.1822 0.1932 0.1774 0.1774
0.1224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.08041071
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400268.76181834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.55722097
PAW double counting = 61776.02753271 -60151.93376318
entropy T*S EENTRO = -0.02126728
eigenvalues EBANDS = -2431.69508992
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.93951033 eV
energy without entropy = -409.91824305 energy(sigma->0) = -409.93242123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11336
total energy-change (2. order) :-0.7243805E+00 (-0.6499522E-02)
number of electron 674.0000009 magnetization 24.5057429
augmentation part 199.9487950 magnetization 19.5150286
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.144672 electrons x Angstroem
Tr[quadrupol] -14406.599493
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000612 eV
added-field ion interaction 8.149995 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63661E+00 rms(broyden)= 0.63661E+00
rms(prec ) = 0.76094E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8161
4.3312 2.4567 1.6363 1.4096 1.4096 0.6932 0.6932 0.6524 0.6524 0.5756
0.5756 0.3755 0.3755 0.4209 0.1274 0.3008 0.2582 0.2374 0.2269 0.1822
0.1926 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.80160772
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400280.54736872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.92308964
PAW double counting = 61750.68099098 -60126.59554307
entropy T*S EENTRO = -0.01745900
eigenvalues EBANDS = -2408.71647241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.66389087 eV
energy without entropy = -410.64643187 energy(sigma->0) = -410.65807120
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10410
total energy-change (2. order) : 0.4638407E+00 (-0.2101151E-02)
number of electron 674.0000009 magnetization 27.2518752
augmentation part 199.9615611 magnetization 21.7117974
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.228649 electrons x Angstroem
Tr[quadrupol] -14406.459482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001529 eV
added-field ion interaction 20.384976 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60246E+00 rms(broyden)= 0.60246E+00
rms(prec ) = 0.70568E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8809
4.3709 3.1479 2.4580 1.4001 1.4001 0.7569 0.7569 0.6952 0.6952 0.6925
0.6925 0.4444 0.3756 0.3756 0.1274 0.3126 0.3041 0.2423 0.2423 0.2250
0.1823 0.1915 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.03567195
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400273.26451652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.33092425
PAW double counting = 61765.98894123 -60141.92625966
entropy T*S EENTRO = -0.02152211
eigenvalues EBANDS = -2428.15055334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.20005021 eV
energy without entropy = -410.17852810 energy(sigma->0) = -410.19287617
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12670
total energy-change (2. order) : 0.3975621E+00 (-0.1132686E-01)
number of electron 674.0000009 magnetization 32.0115097
augmentation part 199.9952225 magnetization 24.9602950
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.287301 electrons x Angstroem
Tr[quadrupol] -14404.710130
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002415 eV
added-field ion interaction 17.899250 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66934E+00 rms(broyden)= 0.66933E+00
rms(prec ) = 0.82293E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0851
7.2069 5.0200 2.5273 1.4173 1.4173 1.0053 1.0053 0.6848 0.6848 0.7067
0.7067 0.5558 0.3754 0.3754 0.1274 0.3380 0.3380 0.2934 0.2474 0.2389
0.2260 0.1822 0.1917 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.54906040
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400252.69466470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.88285808
PAW double counting = 61783.31858536 -60159.26961754
entropy T*S EENTRO = -0.02206422
eigenvalues EBANDS = -2446.37390946
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.80248808 eV
energy without entropy = -409.78042386 energy(sigma->0) = -409.79513334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14617
total energy-change (2. order) : 0.1041490E+01 (-0.2171037E-01)
number of electron 674.0000009 magnetization 34.6459894
augmentation part 200.0114028 magnetization 25.2746520
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.376568 electrons x Angstroem
Tr[quadrupol] -14402.684376
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004148 eV
added-field ion interaction 17.843011 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74233E+00 rms(broyden)= 0.74232E+00
rms(prec ) = 0.91819E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1020
8.5229 4.9955 2.5449 1.4217 1.4217 1.0226 1.0226 0.6844 0.6844 0.7079
0.7079 0.5595 0.3754 0.3754 0.3461 0.3461 0.1274 0.2950 0.2483 0.2389
0.2260 0.1822 0.1918 0.1698 0.1307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.49108830
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400228.63109703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.41827324
PAW double counting = 61802.54842227 -60178.41653721
entropy T*S EENTRO = -0.01236294
eigenvalues EBANDS = -2470.96604905
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.76099843 eV
energy without entropy = -408.74863549 energy(sigma->0) = -408.75687745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12061
total energy-change (2. order) : 0.5035701E+00 (-0.4851267E-02)
number of electron 674.0000009 magnetization 20.6996340
augmentation part 199.9955006 magnetization 10.6248137
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.434943 electrons x Angstroem
Tr[quadrupol] -14401.502670
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005534 eV
added-field ion interaction 18.013591 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76877E+00 rms(broyden)= 0.76877E+00
rms(prec ) = 0.93124E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0127
7.8384 2.2124 2.2124 2.3762 1.4685 1.4685 1.0084 1.0084 0.6859 0.6859
0.6896 0.6896 0.6567 0.3754 0.3754 0.3491 0.3491 0.1274 0.2953 0.2473
0.2393 0.2259 0.1822 0.1915 0.2004 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.66028254
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400216.56187040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.10935708
PAW double counting = 61823.17764759 -60199.00940417
entropy T*S EENTRO = -0.00939467
eigenvalues EBANDS = -2483.43131031
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.25742834 eV
energy without entropy = -408.24803367 energy(sigma->0) = -408.25429678
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16584
total energy-change (2. order) :-0.3440998E+01 (-0.1487584E+00)
number of electron 674.0000009 magnetization 12.3078664
augmentation part 199.9415656 magnetization 7.8432779
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.081840 electrons x Angstroem
Tr[quadrupol] -14408.030938
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000196 eV
added-field ion interaction -2.168587 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82950E+00 rms(broyden)= 0.82946E+00
rms(prec ) = 0.99817E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1068
9.6760 2.8822 2.8822 2.3626 1.5011 1.5011 1.0346 1.0346 0.6855 0.6855
0.6612 0.6612 0.6409 0.3755 0.3755 0.3834 0.3834 0.1274 0.2986 0.2876
0.2449 0.2403 0.2260 0.1822 0.1700 0.1917 0.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.48344253
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400307.68287840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.50298551
PAW double counting = 61671.01310393 -60046.85000011
entropy T*S EENTRO = -0.00894887
eigenvalues EBANDS = -2371.96339506
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.69842648 eV
energy without entropy = -411.68947761 energy(sigma->0) = -411.69544352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15844
total energy-change (2. order) :-0.1463067E+01 (-0.4935129E-01)
number of electron 674.0000009 magnetization 2.2454926
augmentation part 199.8526143 magnetization 0.4595975
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.321203 electrons x Angstroem
Tr[quadrupol] -14412.163765
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003018 eV
added-field ion interaction -21.928048 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54964E+00 rms(broyden)= 0.54961E+00
rms(prec ) = 0.58713E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2074
12.6332 3.2028 3.2028 2.3090 1.5309 1.5309 0.9870 0.9870 0.6855 0.6855
0.6350 0.6350 0.6000 0.6000 0.3754 0.3754 0.3724 0.1274 0.3099 0.3099
0.2700 0.2460 0.2390 0.2260 0.1698 0.1823 0.1921 0.1862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.72115958
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400377.57762258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.95180501
PAW double counting = 61582.55089176 -59958.17988587
entropy T*S EENTRO = 0.01370405
eigenvalues EBANDS = -2282.44880917
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.16149322 eV
energy without entropy = -413.17519727 energy(sigma->0) = -413.16606123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15413
total energy-change (2. order) :-0.2024024E+01 (-0.4136888E-01)
number of electron 674.0000009 magnetization 3.1445590
augmentation part 199.3540853 magnetization 2.4713874
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.610837 electrons x Angstroem
Tr[quadrupol] -14416.253880
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010916 eV
added-field ion interaction -50.813547 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69639E+00 rms(broyden)= 0.69495E+00
rms(prec ) = 0.78369E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1614
12.4978 3.1790 3.1790 2.3197 1.5281 1.5281 0.9491 0.9491 0.6852 0.6852
0.6321 0.6321 0.6028 0.6028 0.3754 0.3754 0.3775 0.1274 0.2995 0.2995
0.2679 0.2492 0.2365 0.2263 0.1823 0.1929 0.1867 0.1696 0.1441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.82776264
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400445.17662527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.09790522
PAW double counting = 61525.42356927 -59901.05656264
entropy T*S EENTRO = 0.01164891
eigenvalues EBANDS = -2186.12047911
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.18551698 eV
energy without entropy = -415.19716589 energy(sigma->0) = -415.18939995
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10845
total energy-change (2. order) : 0.2828224E+00 (-0.2093185E-02)
number of electron 674.0000009 magnetization 1.6121716
augmentation part 199.8584418 magnetization 1.2632248
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.518615 electrons x Angstroem
Tr[quadrupol] -14415.237501
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007869 eV
added-field ion interaction -47.783970 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42363E+00 rms(broyden)= 0.42230E+00
rms(prec ) = 0.43963E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1636
13.6518 3.0675 3.0675 2.1981 1.5576 1.5576 0.8498 0.8498 0.6854 0.6854
0.7385 0.7385 0.5759 0.4594 0.4594 0.3751 0.3751 0.3799 0.3799 0.1274
0.2904 0.2747 0.2463 0.2393 0.2260 0.1822 0.1699 0.1917 0.1873 0.1191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.86038716
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400424.14264838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.28697848
PAW double counting = 61523.78027069 -59899.39668865
entropy T*S EENTRO = 0.00545855
eigenvalues EBANDS = -2210.10371645
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.90269461 eV
energy without entropy = -414.90815316 energy(sigma->0) = -414.90451412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11175
total energy-change (2. order) :-0.2305317E+00 (-0.2336355E-02)
number of electron 674.0000009 magnetization 4.5481994
augmentation part 199.4651211 magnetization 4.1814446
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.614354 electrons x Angstroem
Tr[quadrupol] -14416.119326
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011042 eV
added-field ion interaction -58.438060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59049E+00 rms(broyden)= 0.58981E+00
rms(prec ) = 0.66426E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1744
13.6739 3.1699 3.1699 2.1158 1.6009 1.6009 0.9328 0.9328 0.9026 0.9026
0.6859 0.6859 0.6570 0.6218 0.6218 0.4801 0.3755 0.3755 0.3624 0.1274
0.3281 0.2997 0.2463 0.2463 0.2370 0.2260 0.1919 0.1822 0.1699 0.1846
0.0975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.20312363
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400444.42458331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.06543487
PAW double counting = 61569.39621554 -59945.49332376
entropy T*S EENTRO = 0.00687940
eigenvalues EBANDS = -2178.69423665
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13322631 eV
energy without entropy = -415.14010570 energy(sigma->0) = -415.13551944
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12972
total energy-change (2. order) :-0.3898668E+00 (-0.6810375E-02)
number of electron 674.0000009 magnetization 4.2797382
augmentation part 199.8949592 magnetization 3.7771839
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.524036 electrons x Angstroem
Tr[quadrupol] -14415.032178
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008034 eV
added-field ion interaction -49.846918 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34222E+00 rms(broyden)= 0.34094E+00
rms(prec ) = 0.37560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2148
15.1856 3.2821 3.2821 1.8603 1.7267 1.7267 1.0607 1.0607 1.0263 1.0263
0.6853 0.6853 0.6076 0.6076 0.5820 0.5820 0.3754 0.3754 0.3533 0.3470
0.1274 0.3016 0.2686 0.2454 0.2394 0.2260 0.2008 0.1699 0.1918 0.1822
0.1845 0.0981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.79727326
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400414.94833048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.53082582
PAW double counting = 61628.21921021 -60004.85207441
entropy T*S EENTRO = 0.00580447
eigenvalues EBANDS = -2216.08306591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.52309307 eV
energy without entropy = -415.52889753 energy(sigma->0) = -415.52502789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13047
total energy-change (2. order) :-0.6960042E+00 (-0.6603362E-02)
number of electron 674.0000009 magnetization 1.6154255
augmentation part 199.9243699 magnetization 1.1712198
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.575485 electrons x Angstroem
Tr[quadrupol] -14415.337440
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009689 eV
added-field ion interaction -54.740796 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27907E+00 rms(broyden)= 0.27901E+00
rms(prec ) = 0.31913E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2659
17.5446 3.1342 3.1342 1.9947 1.9947 1.4797 1.1331 1.1331 1.0892 1.0892
0.6852 0.6852 0.6209 0.6209 0.5945 0.5945 0.3754 0.3754 0.4170 0.3632
0.3352 0.1274 0.2966 0.2475 0.2475 0.2377 0.2261 0.1919 0.1822 0.1856
0.1700 0.1720 0.0979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.90174079
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400411.44048761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.68554299
PAW double counting = 61681.09654198 -60058.44644347
entropy T*S EENTRO = 0.00567341
eigenvalues EBANDS = -2213.82892934
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.21909725 eV
energy without entropy = -416.22477066 energy(sigma->0) = -416.22098839
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12165
total energy-change (2. order) :-0.2692879E+00 (-0.4418863E-02)
number of electron 674.0000009 magnetization 0.4712494
augmentation part 199.9223198 magnetization 0.5383478
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.672237 electrons x Angstroem
Tr[quadrupol] -14416.278140
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013221 eV
added-field ion interaction -61.938288 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25306E+00 rms(broyden)= 0.25302E+00
rms(prec ) = 0.30047E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3200
19.6719 2.9974 2.9974 2.1699 2.1699 1.3519 1.3519 1.3559 1.0920 1.0920
0.6857 0.6857 0.6834 0.6834 0.5731 0.5731 0.5886 0.3754 0.3754 0.3627
0.3627 0.1274 0.3092 0.2974 0.2456 0.2434 0.2261 0.2357 0.1919 0.1822
0.1846 0.1699 0.1680 0.0979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1291.70071678
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400415.84217161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.27491564
PAW double counting = 61686.48532689 -60064.22880568
entropy T*S EENTRO = 0.00495226
eigenvalues EBANDS = -2201.69058341
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.48838513 eV
energy without entropy = -416.49333739 energy(sigma->0) = -416.49003589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11083
total energy-change (2. order) :-0.8008398E-01 (-0.1974403E-02)
number of electron 674.0000009 magnetization 0.7652959
augmentation part 199.9557717 magnetization 1.1150876
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.734908 electrons x Angstroem
Tr[quadrupol] -14417.473904
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015800 eV
added-field ion interaction -41.400403 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22080E+00 rms(broyden)= 0.22075E+00
rms(prec ) = 0.25589E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2875
19.5097 3.0387 3.0387 2.1646 2.1646 1.4173 1.4173 1.3057 1.0891 1.0891
0.6857 0.6857 0.6863 0.6863 0.5870 0.5577 0.5577 0.3754 0.3754 0.3801
0.3608 0.3013 0.3013 0.1274 0.2488 0.2405 0.2333 0.2257 0.2154 0.1920
0.1822 0.1858 0.1699 0.1667 0.0979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.23602220
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400401.95156365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03179015
PAW double counting = 61683.28814337 -60061.23321875
entropy T*S EENTRO = 0.00544164
eigenvalues EBANDS = -2235.75234807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56846912 eV
energy without entropy = -416.57391076 energy(sigma->0) = -416.57028300
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10517
total energy-change (2. order) :-0.1612426E+00 (-0.8095393E-03)
number of electron 674.0000009 magnetization 0.9312813
augmentation part 200.0432559 magnetization 1.1352395
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.680241 electrons x Angstroem
Tr[quadrupol] -14416.592760
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013537 eV
added-field ion interaction -46.439119 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19461E+00 rms(broyden)= 0.19452E+00
rms(prec ) = 0.23749E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3200
20.9768 2.9159 2.9159 2.3649 2.3649 1.5396 1.3841 1.3841 1.0509 1.0509
0.6860 0.6860 0.7796 0.7796 0.5678 0.5678 0.5620 0.5620 0.3754 0.3754
0.3540 0.3540 0.1274 0.3080 0.2991 0.2489 0.2489 0.2259 0.2353 0.2353
0.1919 0.1822 0.1846 0.1699 0.1674 0.0979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.19956902
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400387.39216062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.80061059
PAW double counting = 61685.48808193 -60063.49095118
entropy T*S EENTRO = 0.00443268
eigenvalues EBANDS = -2245.14655814
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72971172 eV
energy without entropy = -416.73414440 energy(sigma->0) = -416.73118928
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11167
total energy-change (2. order) :-0.1578317E-01 (-0.9484980E-03)
number of electron 674.0000009 magnetization 1.1926146
augmentation part 200.0680466 magnetization 1.3339262
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.633076 electrons x Angstroem
Tr[quadrupol] -14415.784086
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011725 eV
added-field ion interaction -46.996917 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16893E+00 rms(broyden)= 0.16891E+00
rms(prec ) = 0.21239E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3158
21.1479 2.9221 2.9221 2.4412 2.4412 1.5741 1.3919 1.3919 1.0633 1.0633
0.8633 0.8633 0.6853 0.6853 0.6079 0.6079 0.5513 0.5513 0.3754 0.3754
0.4167 0.4167 0.3644 0.1274 0.3049 0.3049 0.2804 0.2451 0.2423 0.2261
0.2349 0.1919 0.1822 0.1847 0.1699 0.1674 0.0979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.64358379
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400368.67211656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68383683
PAW double counting = 61699.48566699 -60077.59717515
entropy T*S EENTRO = 0.00292160
eigenvalues EBANDS = -2263.09947638
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.74549489 eV
energy without entropy = -416.74841649 energy(sigma->0) = -416.74646876
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10959
total energy-change (2. order) :-0.5073815E-01 (-0.6840479E-03)
number of electron 674.0000009 magnetization 1.3642237
augmentation part 200.0838161 magnetization 1.4188139
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.600447 electrons x Angstroem
Tr[quadrupol] -14415.076684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010548 eV
added-field ion interaction -44.574661 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13941E+00 rms(broyden)= 0.13940E+00
rms(prec ) = 0.16895E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3057
21.3306 2.9158 2.9158 2.4767 2.4767 1.6264 1.3661 1.3661 1.0798 1.0798
1.0151 1.0151 0.6852 0.6852 0.6069 0.6069 0.5729 0.5729 0.4685 0.3754
0.3754 0.4183 0.3528 0.1274 0.3288 0.2991 0.2935 0.2460 0.2460 0.2260
0.2356 0.2356 0.1919 0.1822 0.1847 0.1699 0.1674 0.0979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.06701639
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400349.68944006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.54319178
PAW double counting = 61703.81288132 -60081.94622464
entropy T*S EENTRO = 0.00170282
eigenvalues EBANDS = -2284.39262464
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79623304 eV
energy without entropy = -416.79793586 energy(sigma->0) = -416.79680064
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11653
total energy-change (2. order) :-0.1490233E+00 (-0.9388280E-03)
number of electron 674.0000009 magnetization 1.3145335
augmentation part 200.1044454 magnetization 1.2815399
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.567231 electrons x Angstroem
Tr[quadrupol] -14414.731923
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009413 eV
added-field ion interaction -28.569657 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96227E-01 rms(broyden)= 0.96223E-01
rms(prec ) = 0.10702E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3000
21.5516 2.8958 2.8958 2.5237 2.5237 1.8624 1.2394 1.2394 1.2699 1.2699
1.0182 1.0182 0.6854 0.6854 0.6313 0.6313 0.5947 0.5947 0.4855 0.4855
0.3754 0.3754 0.3546 0.3546 0.1274 0.3029 0.3029 0.2720 0.2469 0.2260
0.2412 0.2358 0.1822 0.1919 0.1848 0.1895 0.1699 0.1674 0.0979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.07315504
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400323.26038179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27140394
PAW double counting = 61705.84298233 -60083.98587781
entropy T*S EENTRO = 0.00189804
eigenvalues EBANDS = -2326.69570010
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94525635 eV
energy without entropy = -416.94715439 energy(sigma->0) = -416.94588903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10774
total energy-change (2. order) :-0.2035663E+00 (-0.4164190E-03)
number of electron 674.0000009 magnetization 1.1174467
augmentation part 200.1176521 magnetization 1.0602655
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.530650 electrons x Angstroem
Tr[quadrupol] -14413.861601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008238 eV
added-field ion interaction -31.476940 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77683E-01 rms(broyden)= 0.77681E-01
rms(prec ) = 0.84785E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3060
21.8139 2.8830 2.8830 2.7569 2.7569 2.0522 1.3580 1.3580 1.2117 1.2117
1.0294 1.0294 0.6856 0.6856 0.7084 0.7084 0.5915 0.5915 0.5112 0.5112
0.3754 0.3754 0.3515 0.3515 0.3219 0.3219 0.1274 0.2935 0.2652 0.2457
0.2410 0.2261 0.2342 0.0979 0.1919 0.1822 0.1847 0.1699 0.1674 0.1761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.16704793
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400306.74819056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99837165
PAW double counting = 61705.45259022 -60083.58944133
entropy T*S EENTRO = 0.00153111
eigenvalues EBANDS = -2340.23799567
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14882266 eV
energy without entropy = -417.15035377 energy(sigma->0) = -417.14933303
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11068
total energy-change (2. order) :-0.1443491E+00 (-0.4986989E-03)
number of electron 674.0000009 magnetization 0.9980630
augmentation part 200.1349300 magnetization 0.9344030
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.481897 electrons x Angstroem
Tr[quadrupol] -14413.002407
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006794 eV
added-field ion interaction -28.585030 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63514E-01 rms(broyden)= 0.63512E-01
rms(prec ) = 0.70028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3180
21.9413 3.0783 3.0783 2.8846 2.8846 1.9866 1.4636 1.4636 1.2343 1.2343
1.0839 1.0839 0.6855 0.6855 0.7800 0.7800 0.5998 0.5998 0.5760 0.5760
0.4650 0.3754 0.3754 0.3649 0.3649 0.1274 0.3084 0.3084 0.2885 0.2470
0.2470 0.2260 0.2399 0.2349 0.0979 0.1919 0.1822 0.1847 0.1673 0.1699
0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.06040155
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400286.01630661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76899209
PAW double counting = 61706.87552795 -60085.02398138
entropy T*S EENTRO = 0.00149636
eigenvalues EBANDS = -2363.76656567
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29317173 eV
energy without entropy = -417.29466809 energy(sigma->0) = -417.29367052
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11106
total energy-change (2. order) :-0.6745042E-01 (-0.4114237E-03)
number of electron 674.0000009 magnetization 0.8753085
augmentation part 200.1535657 magnetization 0.7990502
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.426432 electrons x Angstroem
Tr[quadrupol] -14412.238218
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005320 eV
added-field ion interaction -21.478055 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61192E-01 rms(broyden)= 0.61190E-01
rms(prec ) = 0.69594E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3194
21.9395 3.3291 3.3291 2.8896 2.8896 1.7954 1.7954 1.7477 1.1335 1.1335
1.1225 1.1225 0.8398 0.8398 0.6855 0.6855 0.6056 0.6056 0.6064 0.6064
0.4881 0.3754 0.3754 0.3675 0.3675 0.3522 0.1274 0.3071 0.3071 0.2898
0.2464 0.2464 0.2260 0.2388 0.2346 0.0979 0.1919 0.1822 0.1847 0.1673
0.1699 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.16885038
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400264.46301484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61881190
PAW double counting = 61712.33178138 -60090.54384911
entropy T*S EENTRO = 0.00126507
eigenvalues EBANDS = -2392.28173090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36062215 eV
energy without entropy = -417.36188721 energy(sigma->0) = -417.36104384
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11225
total energy-change (2. order) :-0.2824552E-02 (-0.3512599E-03)
number of electron 674.0000009 magnetization 0.7473596
augmentation part 200.1675883 magnetization 0.6692913
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.372198 electrons x Angstroem
Tr[quadrupol] -14411.357538
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004053 eV
added-field ion interaction -16.525457 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58308E-01 rms(broyden)= 0.58307E-01
rms(prec ) = 0.67768E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3394
22.0169 4.3706 2.8980 2.8980 2.8882 2.2194 2.2194 1.5484 1.2231 1.2231
1.0273 1.0273 0.9659 0.9659 0.6855 0.6855 0.7017 0.5968 0.5968 0.6003
0.6003 0.4585 0.3754 0.3754 0.3693 0.3693 0.1274 0.3289 0.3016 0.3016
0.2741 0.2455 0.2455 0.2260 0.2394 0.2345 0.0979 0.1919 0.1822 0.1847
0.1673 0.1699 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.12271528
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400242.88351375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54394481
PAW double counting = 61720.07438177 -60098.36743220
entropy T*S EENTRO = 0.00132159
eigenvalues EBANDS = -2418.66212820
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36344670 eV
energy without entropy = -417.36476829 energy(sigma->0) = -417.36388723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12167
total energy-change (2. order) :-0.4707892E-01 (-0.7335730E-03)
number of electron 674.0000009 magnetization 0.4616472
augmentation part 200.1829331 magnetization 0.3880622
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.310784 electrons x Angstroem
Tr[quadrupol] -14410.444726
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002826 eV
added-field ion interaction -9.162364 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53276E-01 rms(broyden)= 0.53274E-01
rms(prec ) = 0.60706E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3615
22.1676 5.9317 2.9001 2.9001 2.4654 2.4654 2.2430 1.6154 1.2659 1.2659
1.0408 1.0408 0.9706 0.9205 0.9205 0.6855 0.6855 0.5963 0.5963 0.6033
0.6033 0.4857 0.3754 0.3754 0.3968 0.3661 0.3661 0.1274 0.3094 0.3094
0.2889 0.2674 0.2260 0.2450 0.2450 0.2344 0.2385 0.0979 0.1919 0.1822
0.1847 0.1673 0.1699 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.48703549
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400217.78659769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42872873
PAW double counting = 61730.06899137 -60108.45868353
entropy T*S EENTRO = 0.00102548
eigenvalues EBANDS = -2450.95828945
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41052562 eV
energy without entropy = -417.41155110 energy(sigma->0) = -417.41086745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11804
total energy-change (2. order) :-0.9333242E-01 (-0.5682403E-03)
number of electron 674.0000009 magnetization 0.0808816
augmentation part 200.1900040 magnetization 0.0476992
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.290260 electrons x Angstroem
Tr[quadrupol] -14409.024816
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002465 eV
added-field ion interaction -20.681656 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47598E-01 rms(broyden)= 0.47597E-01
rms(prec ) = 0.55288E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3590
22.4343 4.6822 2.8131 2.8131 2.4839 2.4839 1.6033 1.6033 0.9624 0.9624
1.0186 1.0186 0.5733 0.5733 0.7054 0.6559 0.6559 0.5362 0.4529 0.4529
0.4442 0.1102 0.1102 0.3527 0.3527 0.3208 0.3208 0.2947 0.2947 0.1672
0.1730 0.1696 0.1836 0.1851 0.1920 0.2276 0.2559 0.2350 0.2451 0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.96810416
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400201.66356026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30248642
PAW double counting = 61735.88802854 -60114.32604631
entropy T*S EENTRO = 0.00092201
eigenvalues EBANDS = -2455.48105660
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.50385804 eV
energy without entropy = -417.50478005 energy(sigma->0) = -417.50416538
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12013
total energy-change (2. order) :-0.4854687E-01 (-0.5706286E-03)
number of electron 674.0000009 magnetization 0.3421781
augmentation part 200.1771013 magnetization 0.3985107
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.318849 electrons x Angstroem
Tr[quadrupol] -14409.885358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002974 eV
added-field ion interaction -16.059427 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45626E-01 rms(broyden)= 0.45624E-01
rms(prec ) = 0.56134E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3507
22.0784 5.2436 2.7792 2.7792 2.6739 2.2413 1.7679 1.7679 0.9594 0.9594
1.0441 1.0441 0.8128 0.5744 0.5744 0.6353 0.6353 0.5275 0.5275 0.4622
0.4622 0.4194 0.1110 0.1110 0.3498 0.3498 0.3153 0.3153 0.2935 0.2935
0.1672 0.1731 0.1696 0.1838 0.1849 0.1920 0.2275 0.2523 0.2352 0.2411
0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.58982452
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400215.23917387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32484693
PAW double counting = 61725.47127938 -60103.81826738
entropy T*S EENTRO = 0.00156345
eigenvalues EBANDS = -2446.68974193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55240491 eV
energy without entropy = -417.55396836 energy(sigma->0) = -417.55292606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11607
total energy-change (2. order) :-0.6327986E-01 (-0.4470083E-03)
number of electron 674.0000009 magnetization 0.4004114
augmentation part 200.1720948 magnetization 0.3866307
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.297271 electrons x Angstroem
Tr[quadrupol] -14409.572540
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002585 eV
added-field ion interaction -11.424841 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38247E-01 rms(broyden)= 0.38246E-01
rms(prec ) = 0.46524E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3666
21.9206 6.2699 2.7994 2.7994 2.8774 1.9787 1.9787 1.8959 1.1019 1.1019
0.9628 0.9628 0.9852 0.5793 0.5793 0.6375 0.6375 0.6125 0.6125 0.4563
0.4563 0.4385 0.1114 0.1114 0.3608 0.3608 0.3296 0.3138 0.3138 0.2901
0.2901 0.1672 0.1732 0.1696 0.1839 0.1850 0.1920 0.2275 0.2518 0.2352
0.2445 0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.22479894
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400206.81995034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.27896890
PAW double counting = 61726.58755043 -60104.88051016
entropy T*S EENTRO = 0.00152795
eigenvalues EBANDS = -2459.81533447
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61568477 eV
energy without entropy = -417.61721271 energy(sigma->0) = -417.61619408
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11767
total energy-change (2. order) :-0.3919745E-01 (-0.3881974E-03)
number of electron 674.0000009 magnetization 0.1902073
augmentation part 200.1695776 magnetization 0.1408641
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.286862 electrons x Angstroem
Tr[quadrupol] -14409.176009
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002407 eV
added-field ion interaction -9.313013 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28957E-01 rms(broyden)= 0.28956E-01
rms(prec ) = 0.31800E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3963
22.0463 8.0400 2.7572 2.7572 2.8796 2.0198 2.0198 1.9196 1.2333 1.2333
0.9688 0.9688 0.7885 0.7885 0.5747 0.5747 0.6660 0.5790 0.5790 0.5733
0.4543 0.4543 0.4507 0.1119 0.1119 0.3547 0.3547 0.3176 0.3176 0.2973
0.2973 0.2837 0.1672 0.1732 0.1696 0.1839 0.1851 0.1919 0.2276 0.2352
0.2493 0.2407 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.33680549
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400198.49372767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25156291
PAW double counting = 61727.91851476 -60106.18029605
entropy T*S EENTRO = 0.00128513
eigenvalues EBANDS = -2470.29629077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.65488221 eV
energy without entropy = -417.65616734 energy(sigma->0) = -417.65531059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11021
total energy-change (2. order) :-0.4083266E-01 (-0.1381483E-03)
number of electron 674.0000009 magnetization 0.0325892
augmentation part 200.1728790 magnetization 0.0070665
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.277417 electrons x Angstroem
Tr[quadrupol] -14408.263380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002251 eV
added-field ion interaction -19.766550 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23632E-01 rms(broyden)= 0.23632E-01
rms(prec ) = 0.28521E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4161
22.1565 9.4097 2.7356 2.7356 2.8608 2.0745 2.0745 1.9667 1.2994 1.2994
0.9618 0.9618 0.8517 0.8517 0.5774 0.5774 0.6558 0.5605 0.5605 0.5792
0.5792 0.4426 0.4426 0.1123 0.1123 0.3684 0.3684 0.3411 0.3411 0.1672
0.1734 0.1696 0.1839 0.1851 0.1920 0.3137 0.3009 0.2912 0.2759 0.2276
0.2352 0.2491 0.2402 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.88342382
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400191.98826573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20296946
PAW double counting = 61729.43179951 -60107.70536913
entropy T*S EENTRO = 0.00121992
eigenvalues EBANDS = -2466.32875672
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.69571487 eV
energy without entropy = -417.69693480 energy(sigma->0) = -417.69612151
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10908
total energy-change (2. order) :-0.4881505E-01 (-0.7108659E-04)
number of electron 674.0000009 magnetization -0.0435485
augmentation part 200.1757681 magnetization -0.0455121
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.276656 electrons x Angstroem
Tr[quadrupol] -14407.847766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002239 eV
added-field ion interaction -23.839578 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23847E-01 rms(broyden)= 0.23847E-01
rms(prec ) = 0.30871E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3736
20.2651 7.8654 2.5513 2.5513 2.3826 2.3826 1.8184 1.2925 1.0511 1.0511
0.9334 0.9334 0.7671 0.6718 0.6718 0.5966 0.5966 0.5951 0.5547 0.4571
0.4571 0.0889 0.1077 0.3628 0.3628 0.3268 0.3268 0.2916 0.2886 0.1672
0.1695 0.1745 0.2130 0.1858 0.1921 0.2682 0.2508 0.2347 0.2443 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.81040794
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400187.92461440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.14843176
PAW double counting = 61731.29076349 -60109.58191119
entropy T*S EENTRO = 0.00119008
eigenvalues EBANDS = -2466.29606159
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74452993 eV
energy without entropy = -417.74572000 energy(sigma->0) = -417.74492662
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10730
total energy-change (2. order) :-0.3618867E-01 (-0.3582170E-04)
number of electron 674.0000009 magnetization 0.0181802
augmentation part 200.1775392 magnetization 0.0320552
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.282522 electrons x Angstroem
Tr[quadrupol] -14407.653269
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002335 eV
added-field ion interaction -26.873863 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25649E-01 rms(broyden)= 0.25649E-01
rms(prec ) = 0.35241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3578
19.8056 8.1923 2.5986 2.5986 2.4350 2.4350 1.8654 1.2356 1.0484 1.0484
0.9063 0.9063 0.8674 0.7343 0.7343 0.6418 0.6418 0.6065 0.5334 0.5334
0.0728 0.4442 0.1064 0.4130 0.3538 0.3538 0.3270 0.3116 0.2899 0.2899
0.1671 0.1694 0.1740 0.1854 0.2141 0.1923 0.2670 0.2494 0.2348 0.2442
0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.77602689
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400186.62613052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11609685
PAW double counting = 61731.25252704 -60109.54214454
entropy T*S EENTRO = 0.00122753
eigenvalues EBANDS = -2464.56558584
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78071859 eV
energy without entropy = -417.78194612 energy(sigma->0) = -417.78112777
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10335
total energy-change (2. order) :-0.1564082E-01 (-0.1512240E-04)
number of electron 674.0000009 magnetization 0.0368215
augmentation part 200.1767450 magnetization 0.0376476
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.279314 electrons x Angstroem
Tr[quadrupol] -14407.573752
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002282 eV
added-field ion interaction -27.402046 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19456E-01 rms(broyden)= 0.19456E-01
rms(prec ) = 0.25819E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3620
19.8075 8.8712 2.5825 2.5825 2.5188 2.5188 1.9854 1.1475 1.1475 0.9105
0.9105 1.0023 1.0023 0.7208 0.7208 0.6990 0.6075 0.6075 0.5753 0.5753
0.4530 0.4530 0.0873 0.0945 0.3927 0.3539 0.3539 0.3251 0.1670 0.1694
0.1730 0.1853 0.1913 0.2136 0.2884 0.2884 0.2916 0.2622 0.2349 0.2494
0.2447 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.24789704
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400185.98462728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10558169
PAW double counting = 61732.71620598 -60111.00892534
entropy T*S EENTRO = 0.00121236
eigenvalues EBANDS = -2464.68096786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79635941 eV
energy without entropy = -417.79757178 energy(sigma->0) = -417.79676353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9365
total energy-change (2. order) :-0.1150907E-01 (-0.1056210E-04)
number of electron 674.0000009 magnetization -0.0443055
augmentation part 200.1771388 magnetization -0.0485851
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.277080 electrons x Angstroem
Tr[quadrupol] -14407.563243
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002246 eV
added-field ion interaction -27.182909 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16208E-01 rms(broyden)= 0.16208E-01
rms(prec ) = 0.19889E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3444
19.5021 8.9804 2.5980 2.5980 2.5568 2.5568 2.0479 1.2144 1.2144 0.9045
0.9045 1.0011 1.0011 0.7459 0.7459 0.6699 0.6699 0.6341 0.5820 0.5820
0.5153 0.0882 0.0882 0.4538 0.4237 0.3592 0.3592 0.1670 0.1696 0.1696
0.1839 0.1907 0.2131 0.3192 0.3192 0.2919 0.2919 0.2716 0.2583 0.2358
0.2470 0.2447 0.2399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.46707064
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400185.63025149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09737453
PAW double counting = 61732.82714668 -60111.12023313
entropy T*S EENTRO = 0.00127518
eigenvalues EBANDS = -2465.25751488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80786848 eV
energy without entropy = -417.80914366 energy(sigma->0) = -417.80829354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9070
total energy-change (2. order) :-0.9044506E-02 (-0.6380836E-05)
number of electron 674.0000009 magnetization -0.0322221
augmentation part 200.1798157 magnetization -0.0218073
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.278883 electrons x Angstroem
Tr[quadrupol] -14407.521141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002275 eV
added-field ion interaction -28.191833 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15047E-01 rms(broyden)= 0.15047E-01
rms(prec ) = 0.18182E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3670
19.8473 9.8672 2.5656 2.5656 2.5862 2.5862 2.1413 1.4152 1.1030 1.0764
1.0764 0.9126 0.9126 0.7960 0.7960 0.7115 0.7115 0.6282 0.6282 0.6207
0.5203 0.5203 0.0870 0.0870 0.4534 0.4052 0.3607 0.3607 0.3264 0.3136
0.2911 0.2911 0.1670 0.1695 0.1698 0.1840 0.1908 0.2130 0.2682 0.2550
0.2356 0.2470 0.2447 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.45811727
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400185.31003735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08725668
PAW double counting = 61731.68150030 -60109.97866511
entropy T*S EENTRO = 0.00128741
eigenvalues EBANDS = -2464.56363619
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81691299 eV
energy without entropy = -417.81820039 energy(sigma->0) = -417.81734212
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8764
total energy-change (2. order) :-0.5620629E-02 (-0.7475922E-05)
number of electron 674.0000009 magnetization 0.0180799
augmentation part 200.1817430 magnetization 0.0248533
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.277766 electrons x Angstroem
Tr[quadrupol] -14407.489336
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002257 eV
added-field ion interaction -28.078987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14028E-01 rms(broyden)= 0.14028E-01
rms(prec ) = 0.17065E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3195
16.0277 10.2598 2.6969 2.0423 2.0423 2.2324 2.2324 1.3316 1.3316 0.7954
0.7954 0.8427 0.8427 0.7879 0.7879 0.6520 0.6520 0.5312 0.4844 0.4844
0.0792 0.0792 0.3943 0.3943 0.3488 0.3488 0.1714 0.1693 0.1670 0.1924
0.1842 0.3148 0.3019 0.2939 0.2688 0.2356 0.2405 0.2499 0.2480 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.57098108
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400184.41501241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08241351
PAW double counting = 61731.43641469 -60109.73644789
entropy T*S EENTRO = 0.00130469
eigenvalues EBANDS = -2465.56945126
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82253361 eV
energy without entropy = -417.82383830 energy(sigma->0) = -417.82296851
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7906
total energy-change (2. order) :-0.1655945E-02 (-0.4736253E-05)
number of electron 674.0000009 magnetization 0.0095753
augmentation part 200.1817048 magnetization 0.0054735
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.275648 electrons x Angstroem
Tr[quadrupol] -14407.469168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002223 eV
added-field ion interaction -27.864851 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13242E-01 rms(broyden)= 0.13242E-01
rms(prec ) = 0.16063E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3271
16.1761 10.6955 2.7805 2.1449 2.1449 2.2399 2.2399 1.4486 1.4486 0.8000
0.8000 0.8565 0.8565 0.7920 0.7920 0.6546 0.6546 0.5461 0.5008 0.5008
0.4508 0.0756 0.0894 0.3862 0.3782 0.3563 0.1670 0.1693 0.1717 0.1927
0.1842 0.3272 0.3068 0.3068 0.2850 0.2689 0.2357 0.2405 0.2503 0.2476
0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.78515131
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400183.89189824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08379215
PAW double counting = 61731.58391927 -60109.88110917
entropy T*S EENTRO = 0.00130180
eigenvalues EBANDS = -2466.31261067
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82418956 eV
energy without entropy = -417.82549136 energy(sigma->0) = -417.82462349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7285
total energy-change (2. order) :-0.1147530E-02 (-0.2424931E-05)
number of electron 674.0000009 magnetization 0.0016711
augmentation part 200.1822583 magnetization -0.0012194
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.274103 electrons x Angstroem
Tr[quadrupol] -14407.449566
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002198 eV
added-field ion interaction -27.708690 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12516E-01 rms(broyden)= 0.12516E-01
rms(prec ) = 0.15189E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3376
16.7047 10.8212 2.9079 2.2166 2.2166 2.2418 2.2418 1.6281 1.6281 0.8211
0.8211 0.8355 0.8355 0.7978 0.7978 0.6729 0.6729 0.5589 0.5589 0.5211
0.4813 0.0794 0.0794 0.3891 0.3791 0.3610 0.1671 0.1693 0.1722 0.1900
0.1846 0.3281 0.3281 0.3041 0.3019 0.2783 0.2687 0.2356 0.2407 0.2491
0.2475 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.94133716
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400183.29359216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08432796
PAW double counting = 61731.72861019 -60110.02604037
entropy T*S EENTRO = 0.00129803
eigenvalues EBANDS = -2467.06854189
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82533709 eV
energy without entropy = -417.82663512 energy(sigma->0) = -417.82576977
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7036
total energy-change (2. order) :-0.5540164E-03 (-0.2030912E-05)
number of electron 674.0000009 magnetization -0.0153012
augmentation part 200.1831080 magnetization -0.0166959
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.272170 electrons x Angstroem
Tr[quadrupol] -14407.430218
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002167 eV
added-field ion interaction -27.513244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11883E-01 rms(broyden)= 0.11883E-01
rms(prec ) = 0.14478E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3339
16.7609 11.1921 3.0463 2.1058 2.1058 2.2399 2.0521 1.7661 1.7661 0.8418
0.8418 0.8755 0.8755 0.7541 0.7541 0.8099 0.8099 0.6006 0.6006 0.5484
0.0836 0.0836 0.4492 0.4492 0.3938 0.3753 0.3369 0.3369 0.1670 0.1694
0.1723 0.1846 0.1897 0.3087 0.3087 0.2824 0.2712 0.2274 0.2353 0.2413
0.2494 0.2494 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.13681399
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400182.60311667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08494335
PAW double counting = 61731.69699681 -60109.99421234
entropy T*S EENTRO = 0.00130102
eigenvalues EBANDS = -2467.95588126
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82589111 eV
energy without entropy = -417.82719212 energy(sigma->0) = -417.82632478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7063
total energy-change (2. order) :-0.4227469E-03 (-0.2087504E-05)
number of electron 674.0000009 magnetization -0.0017775
augmentation part 200.1839056 magnetization 0.0001765
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.270034 electrons x Angstroem
Tr[quadrupol] -14407.451348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002133 eV
added-field ion interaction -26.491687 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11223E-01 rms(broyden)= 0.11223E-01
rms(prec ) = 0.13738E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3358
16.4913 11.2741 3.2024 2.1793 2.1793 2.3490 2.0609 2.0609 1.9506 1.0238
1.0238 0.8062 0.8062 0.7556 0.7556 0.7707 0.7707 0.6792 0.6792 0.5537
0.4916 0.4916 0.0821 0.0821 0.3847 0.3847 0.3706 0.3458 0.1671 0.1694
0.1718 0.1847 0.1917 0.1917 0.3204 0.3102 0.2922 0.2772 0.2697 0.2356
0.2407 0.2495 0.2489 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.15840497
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400181.86761990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08571031
PAW double counting = 61731.85396447 -60110.15256093
entropy T*S EENTRO = 0.00130188
eigenvalues EBANDS = -2469.71277864
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82631385 eV
energy without entropy = -417.82761573 energy(sigma->0) = -417.82674781
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7219
total energy-change (2. order) :-0.7247807E-04 (-0.2814208E-05)
number of electron 674.0000009 magnetization -0.0025281
augmentation part 200.1844613 magnetization -0.0031609
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.266753 electrons x Angstroem
Tr[quadrupol] -14407.750524
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002082 eV
added-field ion interaction -19.802636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10443E-01 rms(broyden)= 0.10443E-01
rms(prec ) = 0.12786E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1622
9.2507 9.2507 3.0159 3.0159 2.3352 2.0815 1.8208 1.4300 1.1748 1.1748
0.9244 0.8226 0.8226 0.6774 0.6774 0.6008 0.6008 0.6056 0.5370 0.5370
0.0569 0.4949 0.0953 0.4421 0.3730 0.3444 0.1670 0.1693 0.1768 0.1832
0.1852 0.3261 0.3059 0.2959 0.2692 0.2738 0.2364 0.2410 0.2500 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.84750802
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400180.88629511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08743004
PAW double counting = 61732.06495559 -60110.36254192
entropy T*S EENTRO = 0.00130179
eigenvalues EBANDS = -2477.38600873
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82638633 eV
energy without entropy = -417.82768812 energy(sigma->0) = -417.82682026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7036
total energy-change (2. order) : 0.4456530E-04 (-0.2283677E-05)
number of electron 674.0000009 magnetization 0.0073338
augmentation part 200.1851962 magnetization 0.0070793
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.264333 electrons x Angstroem
Tr[quadrupol] -14407.883442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002044 eV
added-field ion interaction -16.468317 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97490E-02 rms(broyden)= 0.97489E-02
rms(prec ) = 0.12015E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1613
9.0080 8.1044 4.0242 4.0242 2.2827 2.0865 1.7908 1.1838 1.1838 1.3860
1.1838 0.8230 0.8230 0.6801 0.6801 0.5601 0.5601 0.6099 0.6099 0.0571
0.5452 0.5012 0.0973 0.4423 0.3728 0.1669 0.1693 0.1755 0.1819 0.1857
0.3416 0.3416 0.3210 0.3013 0.2935 0.2718 0.2680 0.2367 0.2405 0.2502
0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.18186426
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400179.96505619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08875906
PAW double counting = 61732.36186731 -60110.66055860
entropy T*S EENTRO = 0.00129646
eigenvalues EBANDS = -2481.64177805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82634177 eV
energy without entropy = -417.82763822 energy(sigma->0) = -417.82677392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7281
total energy-change (2. order) : 0.2652324E-03 (-0.3350135E-05)
number of electron 674.0000009 magnetization -0.0027849
augmentation part 200.1860772 magnetization -0.0048231
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.260416 electrons x Angstroem
Tr[quadrupol] -14407.850078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001984 eV
added-field ion interaction -16.224253 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88379E-02 rms(broyden)= 0.88378E-02
rms(prec ) = 0.10734E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1605
8.7043 8.7043 4.4265 3.7670 2.2888 2.1499 1.8151 1.1071 1.1071 1.3439
1.3439 0.8284 0.8284 0.7392 0.7392 0.6452 0.6452 0.6318 0.6318 0.5384
0.0645 0.4839 0.4399 0.1007 0.3870 0.3812 0.3495 0.3249 0.1670 0.1698
0.1737 0.1817 0.1844 0.3014 0.2943 0.2268 0.2425 0.2446 0.2446 0.2541
0.2717 0.2680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.42598870
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400178.95915934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09072386
PAW double counting = 61732.56163122 -60110.86114491
entropy T*S EENTRO = 0.00131060
eigenvalues EBANDS = -2482.89269066
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82607653 eV
energy without entropy = -417.82738713 energy(sigma->0) = -417.82651340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7281
total energy-change (2. order) : 0.2862808E-03 (-0.3217966E-05)
number of electron 674.0000009 magnetization -0.0005291
augmentation part 200.1873613 magnetization -0.0006816
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.255013 electrons x Angstroem
Tr[quadrupol] -14407.652258
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001903 eV
added-field ion interaction -18.931105 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78446E-02 rms(broyden)= 0.78444E-02
rms(prec ) = 0.94021E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3056
11.7305 11.7305 4.9874 3.3021 2.1620 2.1620 1.9941 1.2756 1.2756 1.3514
1.3514 0.9968 0.9968 0.7485 0.7485 0.6464 0.6464 0.6567 0.6567 0.5368
0.5368 0.5085 0.0785 0.0785 0.4079 0.3884 0.3448 0.3448 0.1670 0.1692
0.1747 0.1801 0.1842 0.1870 0.3201 0.3012 0.2945 0.2716 0.2674 0.2387
0.2410 0.2495 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.71921764
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400177.67533268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09171924
PAW double counting = 61732.61080472 -60110.91119533
entropy T*S EENTRO = 0.00131536
eigenvalues EBANDS = -2481.46958319
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82579025 eV
energy without entropy = -417.82710561 energy(sigma->0) = -417.82622871
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8385
total energy-change (2. order) : 0.6193673E-03 (-0.9268307E-05)
number of electron 674.0000009 magnetization 0.0056644
augmentation part 200.1890760 magnetization 0.0050449
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.246372 electrons x Angstroem
Tr[quadrupol] -14407.534139
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001776 eV
added-field ion interaction -19.024719 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62236E-02 rms(broyden)= 0.62231E-02
rms(prec ) = 0.75134E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3637
13.2640 13.2640 4.7712 3.3309 2.1932 2.1932 1.9839 1.4175 1.4175 1.4237
1.1327 1.1327 1.1190 0.7395 0.7395 0.6591 0.6591 0.6634 0.6634 0.6375
0.5144 0.5144 0.0583 0.4387 0.4387 0.0994 0.3737 0.3389 0.3389 0.1669
0.1692 0.1762 0.1762 0.1841 0.1864 0.3074 0.3074 0.2905 0.2719 0.2674
0.2381 0.2409 0.2496 0.2496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.62573084
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400175.27224099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09447283
PAW double counting = 61733.04274757 -60111.34432176
entropy T*S EENTRO = 0.00131469
eigenvalues EBANDS = -2483.78013806
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82517089 eV
energy without entropy = -417.82648558 energy(sigma->0) = -417.82560912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7595
total energy-change (2. order) : 0.2992181E-03 (-0.5315096E-05)
number of electron 674.0000009 magnetization -0.0144546
augmentation part 200.1903214 magnetization -0.0161963
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.239259 electrons x Angstroem
Tr[quadrupol] -14407.468173
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001675 eV
added-field ion interaction -18.475481 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50725E-02 rms(broyden)= 0.50721E-02
rms(prec ) = 0.62180E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4248
15.1003 10.1370 6.5814 3.0239 2.3403 2.3403 1.8657 1.6782 1.0786 1.0786
1.0386 0.8506 0.7499 0.7499 0.6813 0.6813 0.5092 0.5092 0.0511 0.5290
0.1014 0.4471 0.4471 0.3791 0.1669 0.1686 0.1768 0.1822 0.2069 0.3454
0.3369 0.3090 0.3090 0.3016 0.2731 0.2703 0.2635 0.2392 0.2460 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.17507009
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400173.32338707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09626780
PAW double counting = 61733.42760549 -60111.73016392
entropy T*S EENTRO = 0.00130876
eigenvalues EBANDS = -2486.27883680
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82487167 eV
energy without entropy = -417.82618043 energy(sigma->0) = -417.82530792
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8873
total energy-change (2. order) : 0.1726272E-03 (-0.1164018E-04)
number of electron 674.0000009 magnetization -0.0084415
augmentation part 200.1927511 magnetization -0.0058365
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.228358 electrons x Angstroem
Tr[quadrupol] -14407.303030
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001526 eV
added-field ion interaction -18.996342 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32492E-02 rms(broyden)= 0.32480E-02
rms(prec ) = 0.39342E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4481
16.6442 10.1504 6.6209 3.1582 2.3351 2.3351 1.9226 1.6462 1.1372 1.0435
1.0435 0.9514 0.7495 0.7495 0.6811 0.6811 0.5603 0.5603 0.5867 0.0525
0.4507 0.4507 0.1003 0.3786 0.3786 0.1669 0.1686 0.1771 0.1811 0.2008
0.3367 0.3198 0.3198 0.3088 0.2947 0.2694 0.2694 0.2395 0.2506 0.2506
0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.65435786
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400170.31777643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09764528
PAW double counting = 61733.83058265 -60112.13574882
entropy T*S EENTRO = 0.00131274
eigenvalues EBANDS = -2488.76233631
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82469904 eV
energy without entropy = -417.82601178 energy(sigma->0) = -417.82513662
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6888
total energy-change (2. order) : 0.3865254E-04 (-0.1861871E-05)
number of electron 674.0000009 magnetization -0.0026397
augmentation part 200.1933607 magnetization -0.0010299
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.223687 electrons x Angstroem
Tr[quadrupol] -14407.233423
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001464 eV
added-field ion interaction -19.275209 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26439E-02 rms(broyden)= 0.26435E-02
rms(prec ) = 0.31522E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4583
17.3079 10.3523 6.4946 3.3835 2.3180 2.3180 2.1002 1.5410 1.5410 1.0266
1.0266 1.0292 0.7842 0.7842 0.6870 0.6870 0.6541 0.5607 0.5607 0.0630
0.0793 0.4817 0.4266 0.3914 0.3914 0.1667 0.1685 0.1763 0.1793 0.1947
0.3429 0.2223 0.3264 0.3197 0.3088 0.2956 0.2712 0.2712 0.2701 0.2421
0.2519 0.2505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.37555240
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400169.19603243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09835739
PAW double counting = 61734.02264699 -60112.32784774
entropy T*S EENTRO = 0.00132510
eigenvalues EBANDS = -2489.60592609
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82466039 eV
energy without entropy = -417.82598549 energy(sigma->0) = -417.82510209
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6513
total energy-change (2. order) :-0.3550107E-05 (-0.1644997E-05)
number of electron 674.0000009 magnetization -0.0026397
augmentation part 200.1933607 magnetization -0.0010299
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.218998 electrons x Angstroem
Tr[quadrupol] -14407.192736
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001403 eV
added-field ion interaction -18.871131 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.77969092
Ewald energy TEWEN = 350228.85663068
-Hartree energ DENC = -400167.98697477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09870364
PAW double counting = 61734.27219970 -60112.57744503
entropy T*S EENTRO = 0.00131672
eigenvalues EBANDS = -2491.21941911
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82466394 eV
energy without entropy = -417.82598066 energy(sigma->0) = -417.82510285
--------------------------------------------------------------------------------------------------------
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 -73.7778 2 -73.7712 3 -73.7821 4 -73.7626 5 -73.7860
6 -73.7556 7 -73.7740 8 -73.7836 9 -73.7513 10 -73.7710
11 -73.7659 12 -73.7681 13 -73.7573 14 -73.7565 15 -73.7751
16 -73.7692 17 -74.2866 18 -74.2893 19 -74.2963 20 -74.2831
21 -74.2802 22 -74.2881 23 -74.2872 24 -74.2744 25 -74.2937
26 -74.2989 27 -74.2806 28 -74.2684 29 -74.2978 30 -74.2866
31 -74.2627 32 -74.2954 33 -74.3042 34 -74.2661 35 -74.3122
36 -74.2855 37 -74.2691 38 -74.2831 39 -74.2815 40 -74.2764
41 -74.2924 42 -74.2984 43 -74.3038 44 -74.2820 45 -74.2839
46 -74.2880 47 -74.2887 48 -74.2738 49 -73.9463 50 -73.7378
51 -73.9353 52 -73.7532 53 -73.7830 54 -73.7951 55 -73.7807
56 -73.7989 57 -73.7470 58 -73.7697 59 -73.7843 60 -73.7889
61 -73.8063 62 -73.7773 63 -73.8120 64 -73.7983 65 -40.7640
66 -40.6235 67 -39.9550 68 -40.2550 69 -77.3903 70 -76.7935
71 -76.7340 72 -76.7209 73 -94.9560
E-fermi : -0.1262 XC(G=0): -5.1505 alpha+bet : -5.4118
Fermi energy: -0.1261932258
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5550 1.00000
2 -21.8945 1.00000
3 -21.2176 1.00000
4 -21.1277 1.00000
5 -10.5920 1.00000
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319 -0.2625 1.00040
320 -0.2606 1.00048
321 -0.2559 1.00075
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323 -0.1509 0.86675
324 -0.1083 0.21812
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327 -0.0913 0.04098
328 -0.0855 0.00633
329 -0.0832 -0.00372
330 -0.0808 -0.01275
331 -0.0760 -0.02556
332 -0.0738 -0.02947
333 -0.0721 -0.03165
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335 -0.0529 -0.02918
336 -0.0164 -0.00403
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350 0.1806 -0.00000
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353 0.2815 -0.00000
354 0.4466 -0.00000
355 0.4541 -0.00000
356 0.4610 -0.00000
357 0.4901 -0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.62326
E6 (eV) : -19.8876
E8 (eV) : -17.7357
% E8 : 47.14
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65223 1353.65223 1353.65223
Ewald 385955.66186385174.97898************ -296.60544 106.50049 157.50583
Hartree396165.74561395534.91435************ -157.05491 95.58756 166.04356
E(xc) -2990.03836 -2990.51187 -3009.99562 -0.53593 0.03501 -0.14631
Local ************************800248.11142 430.10417 -197.76433 -324.87487
n-local 305.86399 306.52070 239.55990 -0.51741 -0.84634 -0.29315
augment 3336.13574 3335.66497 3452.58533 0.80203 -0.38161 -0.18520
Kinetic 9845.84547 9849.87162 10183.79875 23.56258 -3.91164 1.86399
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.60196 -39.53801 -26.57706 0.00895 -0.01115 -0.03619
-------------------------------------------------------------------------------------
Total -67.72336 -67.65493 -3.03512 -0.23596 -0.79201 -0.12234
in kB -35.08456 -35.04911 -1.57237 -0.12224 -0.41031 -0.06338
external pressure = -23.90 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.147E+01 0.104E+01 0.286E+04 0.146E+01 -.100E+01 -.286E+04 0.835E-02 -.320E-01 -.979E+00 0.316E-02 -.418E-02 0.276E-01
-.185E+00 -.205E+01 0.287E+04 0.187E+00 0.205E+01 -.286E+04 -.132E-02 0.123E-03 -.992E+00 0.665E-03 0.300E-02 0.258E-01
-.375E+00 0.706E-01 0.287E+04 0.371E+00 -.485E-01 -.286E+04 0.174E-02 -.215E-01 -.103E+01 -.110E-02 -.382E-02 0.256E-01
-.762E+00 -.212E+01 0.287E+04 0.746E+00 0.211E+01 -.287E+04 0.199E-01 -.277E-02 -.107E+01 -.453E-02 0.322E-02 0.265E-01
-.144E+01 0.717E+00 0.286E+04 0.142E+01 -.738E+00 -.286E+04 0.140E-01 0.208E-01 -.102E+01 0.528E-04 -.196E-02 0.316E-01
-.307E+01 -.168E+01 0.286E+04 0.298E+01 0.163E+01 -.286E+04 0.875E-01 0.480E-01 -.105E+01 -.193E-02 0.167E-02 0.303E-01
-.177E+01 0.398E+00 0.287E+04 0.176E+01 -.421E+00 -.287E+04 0.641E-02 0.253E-01 -.105E+01 0.118E-02 -.476E-02 0.292E-01
-.263E+00 -.142E+01 0.286E+04 0.250E+00 0.142E+01 -.285E+04 0.147E-01 -.577E-02 -.102E+01 -.172E-02 0.440E-02 0.304E-01
-.910E-01 0.260E+00 0.287E+04 0.684E-01 -.228E+00 -.287E+04 0.268E-01 -.346E-01 -.105E+01 -.597E-03 0.211E-02 0.289E-01
0.729E+00 0.262E+01 0.286E+04 -.729E+00 -.254E+01 -.286E+04 -.683E-03 -.695E-01 -.102E+01 0.151E-02 -.129E-02 0.303E-01
0.705E+00 -.142E+00 0.286E+04 -.700E+00 0.145E+00 -.286E+04 -.909E-02 -.784E-02 -.103E+01 0.446E-02 0.191E-02 0.280E-01
0.963E+00 0.133E+01 0.287E+04 -.988E+00 -.128E+01 -.287E+04 0.322E-01 -.481E-01 -.106E+01 -.356E-02 -.976E-03 0.285E-01
0.864E+00 -.553E+00 0.286E+04 -.828E+00 0.496E+00 -.286E+04 -.365E-01 0.558E-01 -.104E+01 0.200E-02 0.799E-03 0.302E-01
0.137E+01 0.798E+00 0.287E+04 -.137E+01 -.823E+00 -.287E+04 -.480E-02 0.279E-01 -.101E+01 -.122E-03 -.325E-02 0.305E-01
0.230E+01 -.528E+00 0.286E+04 -.225E+01 0.491E+00 -.286E+04 -.497E-01 0.306E-01 -.101E+01 0.167E-02 0.344E-02 0.305E-01
0.173E+01 0.142E+01 0.286E+04 -.174E+01 -.142E+01 -.286E+04 0.120E-01 -.518E-02 -.958E+00 -.111E-02 -.279E-03 0.325E-01
0.500E+00 -.152E+01 0.106E+04 -.506E+00 0.151E+01 -.106E+04 0.164E-02 0.207E-01 -.356E+00 0.542E-02 -.339E-02 0.412E-01
-.193E+01 0.146E+00 0.106E+04 0.196E+01 -.130E+00 -.106E+04 -.264E-01 -.435E-02 -.374E+00 0.431E-02 -.638E-02 0.414E-01
-.251E+01 -.260E+01 0.106E+04 0.252E+01 0.261E+01 -.105E+04 -.153E-01 0.362E-03 -.408E+00 0.300E-02 -.279E-02 0.406E-01
0.436E+01 0.264E+00 0.105E+04 -.434E+01 -.275E+00 -.105E+04 -.751E-02 0.197E-01 -.393E+00 0.106E-02 -.349E-02 0.435E-01
-.354E-01 0.177E+01 0.105E+04 0.233E-01 -.177E+01 -.105E+04 0.806E-02 -.575E-02 -.351E+00 0.317E-02 0.642E-02 0.409E-01
0.420E+01 0.465E+01 0.104E+04 -.414E+01 -.461E+01 -.104E+04 -.610E-01 -.396E-01 -.494E+00 -.330E-03 0.583E-02 0.439E-01
0.352E+00 -.119E+01 0.106E+04 -.320E+00 0.123E+01 -.106E+04 -.295E-01 -.393E-01 -.336E+00 -.212E-02 0.851E-02 0.410E-01
0.883E+00 0.157E+01 0.104E+04 -.749E+00 -.151E+01 -.104E+04 -.138E+00 -.598E-01 -.494E+00 0.208E-03 0.377E-02 0.424E-01
-.413E+01 -.433E+00 0.107E+04 0.413E+01 0.445E+00 -.107E+04 0.401E-02 0.334E-02 -.329E+00 -.760E-03 -.814E-02 0.404E-01
-.708E+00 -.541E+01 0.107E+04 0.716E+00 0.536E+01 -.107E+04 0.353E-02 0.549E-01 -.405E+00 -.596E-02 -.146E-02 0.400E-01
0.201E+01 -.600E+00 0.107E+04 -.203E+01 0.586E+00 -.107E+04 0.220E-01 0.250E-01 -.297E+00 -.460E-02 -.534E-02 0.427E-01
0.249E+01 -.369E+01 0.107E+04 -.252E+01 0.364E+01 -.107E+04 0.337E-01 0.599E-01 -.335E+00 -.243E-02 -.204E-02 0.408E-01
-.351E+01 0.278E+01 0.106E+04 0.348E+01 -.277E+01 -.106E+04 0.337E-01 -.109E-01 -.452E+00 0.770E-03 -.499E-03 0.403E-01
-.668E-01 0.110E+01 0.106E+04 0.391E-01 -.110E+01 -.106E+04 0.299E-01 -.468E-02 -.384E+00 0.261E-02 0.271E-02 0.394E-01
-.974E+00 0.525E+01 0.106E+04 0.900E+00 -.526E+01 -.106E+04 0.810E-01 0.120E-01 -.338E+00 -.630E-03 0.176E-02 0.414E-01
-.302E+00 -.211E+01 0.106E+04 0.313E+00 0.213E+01 -.106E+04 -.863E-02 -.220E-01 -.336E+00 -.364E-02 0.457E-02 0.399E-01
0.746E+01 0.159E+02 -.758E+03 -.753E+01 -.158E+02 0.758E+03 0.721E-01 -.769E-01 0.438E-01 -.330E-02 0.112E-02 0.168E-01
0.127E+02 -.976E+01 -.758E+03 -.127E+02 0.972E+01 0.758E+03 0.964E-02 0.520E-01 0.239E+00 -.247E-02 -.579E-02 0.170E-01
0.150E+02 0.102E+02 -.806E+03 -.148E+02 -.101E+02 0.806E+03 -.282E+00 -.144E+00 -.860E-01 0.839E-03 0.187E-02 0.169E-01
0.511E+01 -.544E+01 -.777E+03 -.512E+01 0.544E+01 0.777E+03 0.970E-02 0.191E-01 0.371E+00 0.398E-02 -.615E-02 0.180E-01
-.839E+00 0.152E+02 -.774E+03 0.870E+00 -.152E+02 0.774E+03 -.263E-01 -.669E-02 0.386E+00 0.516E-03 0.521E-02 0.162E-01
-.173E+01 -.250E+01 -.783E+03 0.175E+01 0.251E+01 0.783E+03 -.263E-01 -.115E-02 0.416E+00 0.315E-02 -.656E-03 0.199E-01
0.359E+01 0.101E+02 -.785E+03 -.361E+01 -.102E+02 0.784E+03 0.229E-01 0.450E-01 0.369E+00 -.817E-03 0.899E-02 0.195E-01
0.608E+01 -.634E+01 -.770E+03 -.604E+01 0.636E+01 0.770E+03 -.379E-01 -.196E-01 0.474E+00 0.209E-02 -.236E-02 0.165E-01
-.128E+02 -.870E+01 -.763E+03 0.128E+02 0.867E+01 0.763E+03 0.395E-02 0.510E-01 0.347E+00 0.299E-02 -.636E-02 0.205E-01
-.138E+02 0.119E+02 -.740E+03 0.138E+02 -.120E+02 0.740E+03 -.154E-02 0.985E-01 0.391E+00 -.812E-03 -.159E-02 0.176E-01
-.544E+01 -.135E+02 -.724E+03 0.547E+01 0.135E+02 0.724E+03 -.267E-01 -.367E-01 0.306E+00 -.453E-02 -.663E-02 0.206E-01
-.547E+01 0.478E+01 -.774E+03 0.552E+01 -.486E+01 0.774E+03 -.528E-01 0.894E-01 0.467E+00 0.325E-02 -.737E-03 0.179E-01
-.638E+01 -.112E+02 -.769E+03 0.636E+01 0.113E+02 0.769E+03 0.257E-01 -.305E-01 0.447E+00 -.124E-02 0.217E-02 0.224E-01
0.729E+00 0.954E+00 -.784E+03 -.743E+00 -.919E+00 0.784E+03 0.922E-02 -.414E-01 0.393E+00 -.111E-02 0.725E-02 0.190E-01
0.192E+01 -.156E+02 -.752E+03 -.197E+01 0.156E+02 0.752E+03 0.580E-01 -.744E-01 0.540E+00 -.404E-02 0.603E-03 0.189E-01
-.326E+01 0.544E+01 -.779E+03 0.327E+01 -.544E+01 0.779E+03 -.188E-01 0.229E-02 0.359E+00 0.141E-02 0.309E-02 0.160E-01
-.158E+02 0.321E+02 -.237E+04 0.157E+02 -.325E+02 0.237E+04 0.715E-01 0.347E+00 0.264E+01 -.334E-02 -.167E-02 -.431E-01
0.144E+02 0.729E+02 -.258E+04 -.144E+02 -.733E+02 0.258E+04 -.183E-01 0.373E+00 0.990E+00 -.440E-02 0.311E-02 -.368E-01
0.636E+02 0.445E+02 -.249E+04 -.642E+02 -.449E+02 0.248E+04 0.624E+00 0.449E+00 0.242E+01 -.422E-02 -.223E-02 -.401E-01
-.266E+02 0.628E+02 -.259E+04 0.267E+02 -.629E+02 0.259E+04 -.499E-01 0.135E+00 0.595E+00 0.131E-02 0.110E-02 -.387E-01
0.124E+02 -.853E+02 -.249E+04 -.123E+02 0.859E+02 0.249E+04 -.867E-01 -.550E+00 0.852E+00 -.295E-02 -.201E-02 -.363E-01
0.558E+01 -.215E+02 -.262E+04 -.560E+01 0.216E+02 0.262E+04 0.217E-01 -.304E-01 0.866E+00 0.129E-02 0.243E-03 -.335E-01
0.454E+02 -.463E+02 -.258E+04 -.456E+02 0.466E+02 0.258E+04 0.164E+00 -.271E+00 0.762E+00 -.336E-03 -.530E-02 -.335E-01
0.338E+01 0.891E+01 -.263E+04 -.339E+01 -.894E+01 0.263E+04 0.940E-02 0.468E-01 0.938E+00 -.291E-03 -.898E-03 -.320E-01
0.247E+02 0.353E+02 -.263E+04 -.248E+02 -.355E+02 0.263E+04 0.725E-01 0.220E+00 0.104E+01 -.617E-03 0.461E-02 -.338E-01
0.252E+02 0.101E+02 -.261E+04 -.255E+02 -.101E+02 0.261E+04 0.232E+00 0.249E-01 0.104E+01 0.293E-02 -.212E-02 -.357E-01
-.125E+02 0.205E+02 -.263E+04 0.124E+02 -.205E+02 0.263E+04 -.874E-02 0.233E-01 0.903E+00 0.375E-02 0.284E-02 -.352E-01
-.633E+02 0.139E+02 -.255E+04 0.635E+02 -.139E+02 0.255E+04 -.288E+00 0.306E-01 0.609E+00 0.453E-02 -.157E-02 -.401E-01
-.708E+01 -.500E+01 -.263E+04 0.711E+01 0.501E+01 0.263E+04 -.262E-01 -.106E-01 0.931E+00 -.105E-02 0.327E-02 -.308E-01
-.428E+02 -.695E+02 -.254E+04 0.429E+02 0.696E+02 0.254E+04 -.181E+00 -.101E+00 0.301E+00 0.636E-03 -.797E-04 -.363E-01
-.166E+01 -.356E+02 -.262E+04 0.171E+01 0.356E+02 0.262E+04 -.634E-01 -.338E-01 0.905E+00 0.537E-04 0.394E-02 -.317E-01
-.171E+02 -.263E+02 -.262E+04 0.170E+02 0.263E+02 0.262E+04 0.132E-01 0.904E-02 0.931E+00 0.281E-02 -.348E-02 -.332E-01
-.621E+02 0.743E+02 -.289E+03 0.674E+02 -.804E+02 0.287E+03 -.529E+01 0.600E+01 0.113E+01 0.501E-03 -.146E-02 -.123E-01
-.492E+02 -.774E+02 -.282E+03 0.531E+02 0.841E+02 0.281E+03 -.386E+01 -.670E+01 0.166E+01 0.322E-03 0.135E-02 -.119E-01
-.472E+02 0.114E+02 -.308E+03 0.551E+02 -.124E+02 0.308E+03 -.785E+01 0.103E+01 -.398E+00 -.319E-02 -.965E-04 -.987E-02
0.306E+02 -.894E+02 -.311E+03 -.321E+02 0.973E+02 0.310E+03 0.149E+01 -.796E+01 0.151E+00 -.170E-02 -.519E-04 -.769E-02
0.916E+00 0.352E+02 -.177E+04 -.397E+02 -.383E+02 0.178E+04 0.389E+02 0.298E+01 -.132E+02 -.456E-02 -.379E-03 -.838E-01
0.148E+03 0.389E+02 -.187E+04 -.178E+03 -.713E+02 0.188E+04 0.300E+02 0.323E+02 -.613E+01 -.129E-01 -.925E-03 -.481E-01
-.306E+03 0.361E+02 -.144E+04 0.356E+03 -.373E+02 0.144E+04 -.492E+02 0.130E+01 0.914E+01 0.597E-01 0.507E-03 -.400E-01
0.153E+03 -.244E+03 -.146E+04 -.180E+03 0.286E+03 0.146E+04 0.270E+02 -.421E+02 0.138E+01 -.328E-01 0.522E-01 -.291E-01
0.866E+02 0.207E+03 -.152E+04 -.901E+02 -.214E+03 0.152E+04 0.334E+01 0.642E+01 -.230E+01 -.612E-02 -.844E-02 -.238E-01
-----------------------------------------------------------------------------------------------
-.348E+02 0.606E+01 0.831E+01 -.526E-12 0.114E-12 -.157E-10 0.348E+02 -.610E+01 -.889E+01 -.575E-03 0.426E-01 0.583E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.04069 6.38308 29.05023 0.003222 -0.001812 0.008116
9.65636 8.78102 29.04629 0.000456 -0.000821 0.013691
8.27214 6.38378 29.04866 -0.003022 -0.003163 -0.005765
6.88439 8.78446 29.04129 -0.000723 -0.003002 0.005656
12.42848 3.98108 0.00898 0.002093 -0.002372 0.008253
11.04264 1.58309 29.04963 0.000776 -0.002604 0.009433
9.65758 3.98049 29.04574 -0.000056 -0.002402 0.007410
2.72833 1.58352 0.01180 -0.000111 -0.001553 0.006197
15.19748 8.78460 29.04115 0.003594 -0.000627 0.008766
13.81139 6.38188 0.00019 0.000800 0.001111 0.004321
12.42728 8.78183 29.04511 0.001145 -0.002595 0.009555
5.49721 6.38332 29.04681 0.003560 -0.002127 -0.001796
8.27141 1.57905 29.04794 0.001733 -0.000527 0.006841
6.88404 3.97962 29.04626 0.001904 0.000534 0.004746
5.49715 1.57956 0.00663 0.003310 -0.002524 0.007019
4.11032 3.97984 0.00916 0.003251 -0.001264 0.006415
12.42846 7.17831 2.29426 0.000779 0.004070 0.013242
11.04599 4.78006 2.29613 0.000035 0.005193 0.003310
9.65888 7.17951 2.29790 0.001376 0.007241 -0.007235
13.81932 4.77774 2.31384 0.005035 0.006123 0.005539
11.04225 9.57933 2.29594 -0.000783 0.003179 0.011969
4.11715 2.38487 2.32278 0.002087 0.003858 -0.001017
8.27567 9.58327 2.29240 0.000803 0.003018 0.010990
12.44406 2.38676 2.31416 -0.004436 0.000988 0.004623
8.27270 4.77799 2.28412 0.006809 0.007266 -0.003119
6.88668 7.18292 2.28334 0.005036 0.005691 -0.002323
5.49937 4.77902 2.29425 -0.005194 0.005315 0.005045
15.19946 7.17813 2.28566 0.003744 0.005809 0.009576
9.66162 2.38063 2.29404 0.001898 0.000809 -0.003649
13.81412 9.58323 2.29254 0.004711 0.004467 -0.000787
6.87993 2.38140 2.29476 0.006777 0.001943 0.002783
16.58994 9.58849 2.28526 -0.000734 0.002035 0.005867
5.49133 3.18417 4.57274 0.003273 0.008879 -0.029872
4.11569 5.58114 4.56381 -0.000372 0.004012 -0.027513
2.74603 3.18804 4.61252 0.001135 0.006719 -0.026484
12.42717 5.57684 4.56279 0.001346 0.004836 -0.017631
6.88552 0.78099 4.55754 0.004956 0.008484 -0.024937
11.04630 7.97865 4.55664 0.001345 0.010548 -0.023598
4.11248 0.77497 4.56748 -0.000197 0.008658 -0.019289
13.81882 7.98589 4.54477 0.002768 0.004547 -0.018212
9.66080 5.57240 4.55388 0.003319 0.013959 -0.035090
8.27616 3.17109 4.53784 -0.003931 0.016107 -0.016350
6.89337 5.58815 4.53068 -0.004455 -0.002857 -0.012113
11.05427 3.17335 4.55676 -0.005711 0.010423 -0.023330
8.27101 7.98604 4.54704 0.005088 0.008873 -0.030125
1.34850 0.78651 4.55953 -0.005416 0.001203 -0.022551
5.49952 7.99538 4.52995 -0.000460 -0.001436 -0.017509
9.66269 0.78258 4.55593 -0.000071 0.006045 -0.026873
6.88192 3.97874 6.78170 -0.011468 0.009424 0.001534
5.49620 1.56072 6.85971 -0.000193 0.011413 -0.004079
4.08078 3.99342 6.92341 0.014764 -0.000827 -0.010157
8.27365 1.57012 6.86125 -0.001543 0.023362 -0.013482
5.50956 6.41305 6.80723 0.001077 0.007178 0.014607
15.20205 8.78639 6.85222 -0.004224 0.007485 -0.008951
13.79909 6.40282 6.84194 -0.004537 0.004426 0.001883
12.42805 8.77952 6.85734 0.003025 0.013554 -0.004966
2.72271 1.56454 6.88055 -0.009526 0.001320 -0.012358
12.40804 3.98052 6.87591 -0.005937 0.009160 -0.011297
11.04372 1.57544 6.86415 -0.012193 0.013254 -0.010208
9.66855 3.97582 6.84689 -0.017187 0.017912 -0.005831
9.65860 8.77612 6.86150 -0.002964 0.006789 -0.012502
8.28699 6.39037 6.84432 -0.013503 0.000072 -0.002427
6.89026 8.78307 6.84958 -0.007029 0.001263 -0.009161
11.04105 6.38001 6.86257 -0.007677 0.014320 -0.012669
7.82529 3.53264 9.17151 -0.028123 -0.051999 -0.033927
7.66721 5.07539 9.10335 -0.043717 -0.000294 0.000867
5.32061 4.40130 9.31018 0.010480 -0.020959 0.074688
4.18528 5.47024 9.24197 -0.034886 -0.105925 -0.026245
7.16650 4.24936 9.31297 0.087162 -0.078178 0.173654
4.33793 4.49999 9.26345 -0.009052 -0.126687 -0.093125
8.77733 4.26872 11.75260 0.199431 0.051191 0.099902
6.61838 5.50275 11.97417 0.024932 0.093425 0.097070
7.35712 4.25922 12.02662 -0.179605 -0.050938 0.024988
-----------------------------------------------------------------------------------
total drift: -0.000018 -0.001663 0.006817
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4479224203 eV
energy without entropy= -455.4492391415 energy(sigma->0) = -455.44836133
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.213 7.204 7.791
5 0.376 0.214 7.201 7.791
6 0.376 0.213 7.204 7.792
7 0.375 0.213 7.202 7.791
8 0.376 0.214 7.201 7.791
9 0.374 0.213 7.204 7.791
10 0.375 0.214 7.202 7.791
11 0.374 0.213 7.203 7.790
12 0.374 0.213 7.203 7.790
13 0.374 0.213 7.204 7.791
14 0.375 0.213 7.203 7.791
15 0.375 0.214 7.202 7.791
16 0.376 0.214 7.201 7.791
17 0.365 0.272 7.197 7.834
18 0.365 0.273 7.197 7.835
19 0.365 0.273 7.197 7.834
20 0.365 0.272 7.197 7.834
21 0.365 0.272 7.197 7.834
22 0.366 0.273 7.197 7.835
23 0.365 0.272 7.197 7.835
24 0.365 0.272 7.199 7.835
25 0.365 0.273 7.197 7.836
26 0.366 0.274 7.197 7.836
27 0.365 0.273 7.198 7.836
28 0.364 0.272 7.199 7.835
29 0.365 0.273 7.196 7.834
30 0.365 0.272 7.196 7.832
31 0.364 0.272 7.200 7.836
32 0.365 0.272 7.195 7.832
33 0.366 0.275 7.193 7.834
34 0.365 0.272 7.199 7.836
35 0.365 0.274 7.191 7.830
36 0.365 0.272 7.198 7.835
37 0.364 0.271 7.199 7.834
38 0.365 0.271 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 7.197 7.835
42 0.366 0.274 7.196 7.837
43 0.367 0.275 7.197 7.839
44 0.366 0.273 7.199 7.837
45 0.365 0.272 7.199 7.837
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 7.836
49 0.368 0.228 7.208 7.803
50 0.374 0.212 7.211 7.796
51 0.353 0.223 7.187 7.762
52 0.375 0.215 7.208 7.798
53 0.377 0.217 7.216 7.811
54 0.376 0.216 7.200 7.793
55 0.378 0.217 7.209 7.803
56 0.376 0.216 7.200 7.793
57 0.374 0.212 7.207 7.792
58 0.375 0.214 7.205 7.794
59 0.376 0.215 7.201 7.792
60 0.377 0.218 7.207 7.802
61 0.377 0.217 7.199 7.792
62 0.379 0.218 7.209 7.807
63 0.377 0.217 7.199 7.793
64 0.377 0.216 7.200 7.793
65 1.154 0.630 0.349 2.133
66 1.148 0.627 0.346 2.121
67 1.152 0.664 0.344 2.161
68 1.165 0.623 0.347 2.135
69 0.148 0.640 0.000 0.788
70 0.148 0.637 0.000 0.785
71 0.155 0.624 0.000 0.779
72 0.155 0.623 0.000 0.778
73 0.521 0.698 0.113 1.331
--------------------------------------------------
tot 29.42 21.37 462.32 513.11
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): 6672.176
User time (sec): 5207.919
System time (sec): 1464.257
Elapsed time (sec): 6685.131
Maximum memory used (kb): 202056.
Average memory used (kb): N/A
Minor page faults: 644048
Major page faults: 8
Voluntary context switches: 3914