iterations/neb0_image01_iter57_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.23 00:10:02
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 0.664 0.665 1.000- 3 2.77 2 2.77 10 2.77 11 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 0.164 0.915 1.000- 2 2.77 6 2.77 12 2.77 3 2.77 8 2.77 9 2.77 32 2.80 26 2.80
23 2.81
5 0.914 0.415 0.000- 16 2.77 8 2.77 6 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 13 2.77 4 2.77 9 2.77 8 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 2.80
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 32 2.80 30 2.80
28 2.80
10 0.914 0.665 1.000- 11 2.77 5 2.77 1 2.77 16 2.77 12 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 15 2.77 13 2.77 30 2.80 21 2.80
17 2.80
12 0.164 0.665 1.000- 4 2.77 9 2.77 10 2.77 3 2.77 14 2.77 16 2.78 28 2.79 26 2.79
27 2.80
13 0.664 0.165 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.80 29 2.80
31 2.80
14 0.414 0.415 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.78 25 2.80 31 2.80
27 2.80
15 0.414 0.165 0.000- 8 2.77 2 2.77 11 2.77 16 2.77 14 2.77 13 2.77 31 2.79 21 2.79
22 2.81
16 0.164 0.415 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.78 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 2.78 36 2.78
30 2.78 10 2.79 1 2.80 11 2.80
18 0.747 0.498 0.079- 41 2.77 17 2.77 36 2.77 29 2.77 19 2.77 24 2.77 25 2.77 44 2.77
20 2.77 5 2.79 1 2.80 7 2.80
19 0.497 0.748 0.079- 45 2.76 38 2.77 17 2.77 21 2.77 41 2.77 18 2.77 26 2.77 23 2.77
25 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 2.78
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 31 2.77 37 2.77 30 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 2.76 24 2.76 39 2.76 31 2.76 20 2.76 27 2.76 23 2.77 21 2.78
35 2.79 16 2.81 8 2.81 15 2.81
23 0.248 0.998 0.079- 45 2.77 21 2.77 24 2.77 32 2.77 19 2.77 26 2.77 22 2.77 46 2.77
39 2.77 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 0.498 0.498 0.079- 43 2.76 42 2.77 29 2.77 18 2.77 31 2.77 19 2.77 27 2.77 26 2.78
41 2.78 7 2.79 14 2.80 3 2.80
26 0.247 0.748 0.079- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.77 25 2.78 32 2.78
27 2.78 3 2.79 12 2.79 4 2.80
27 0.247 0.498 0.079- 43 2.76 22 2.76 20 2.77 31 2.77 28 2.77 25 2.77 34 2.77 26 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 0.748 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 37 2.77 21 2.77 29 2.77 31 2.77 48 2.77 28 2.78 32 2.78
17 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 21 2.77 25 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 48 2.77 26 2.78 30 2.78 24 2.78 46 2.78
28 2.78 6 2.79 4 2.80 9 2.80
33 0.330 0.332 0.157- 49 2.73 35 2.74 22 2.76 34 2.76 39 2.78 37 2.78 27 2.78 43 2.78
31 2.79 42 2.79 50 2.81 51 2.86
34 0.081 0.581 0.157- 35 2.76 20 2.76 33 2.76 53 2.77 27 2.77 40 2.78 36 2.78 43 2.78
28 2.78 47 2.78 55 2.80 51 2.85
35 0.082 0.332 0.159- 33 2.74 34 2.76 36 2.77 39 2.77 46 2.78 44 2.78 22 2.79 58 2.79
57 2.79 51 2.79 20 2.79 24 2.80
36 0.831 0.581 0.157- 20 2.76 41 2.77 44 2.77 18 2.77 38 2.77 35 2.77 17 2.78 34 2.78
40 2.78 55 2.79 64 2.80 58 2.81
37 0.581 0.081 0.157- 42 2.76 40 2.77 31 2.77 30 2.77 21 2.77 39 2.77 38 2.77 48 2.78
33 2.78 50 2.80 52 2.81 56 2.81
38 0.581 0.831 0.157- 19 2.77 17 2.77 36 2.77 21 2.77 39 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.81 64 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 23 2.77 21 2.78
33 2.78 50 2.79 61 2.80 57 2.81
40 0.831 0.832 0.156- 30 2.76 17 2.77 28 2.77 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78
36 2.78 55 2.79 54 2.81 56 2.81
41 0.581 0.580 0.157- 18 2.77 36 2.77 43 2.77 19 2.77 42 2.77 44 2.77 25 2.78 38 2.78
45 2.78 62 2.80 60 2.80 64 2.81
42 0.582 0.330 0.156- 29 2.75 31 2.76 49 2.76 48 2.76 37 2.76 25 2.77 41 2.77 44 2.78
43 2.79 33 2.79 60 2.82 52 2.82
43 0.331 0.582 0.156- 26 2.76 25 2.76 27 2.76 45 2.76 49 2.77 41 2.77 34 2.78 47 2.78
33 2.78 42 2.79 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 2.80 58 2.80 59 2.81
45 0.330 0.832 0.157- 39 2.76 19 2.76 43 2.76 23 2.77 46 2.77 26 2.77 47 2.77 38 2.78
41 2.78 63 2.80 62 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 2.77 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 0.081 0.157- 47 2.76 42 2.76 44 2.77 29 2.77 40 2.77 46 2.77 30 2.77 32 2.77
37 2.78 54 2.80 59 2.80 52 2.80
49 0.414 0.414 0.233- 65 2.63 66 2.69 33 2.73 42 2.76 43 2.77 52 2.78 60 2.78 50 2.79
62 2.79 53 2.80 51 2.81
50 0.415 0.162 0.236- 61 2.76 56 2.76 57 2.77 52 2.78 49 2.79 39 2.79 37 2.80 33 2.81
51 2.82
51 0.161 0.416 0.238- 67 2.71 68 2.75 58 2.76 55 2.77 57 2.78 35 2.79 49 2.81 53 2.81
50 2.82 34 2.85 33 2.86
52 0.665 0.163 0.236- 54 2.76 56 2.77 59 2.77 50 2.78 49 2.78 60 2.78 48 2.80 37 2.81
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 55 2.80 49 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 0.235- 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 2.81
40 2.81
57 0.164 0.163 0.237- 63 2.75 61 2.77 59 2.77 50 2.77 51 2.78 35 2.79 58 2.79 46 2.81
39 2.81
58 0.912 0.414 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 60 2.77 57 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 2.78 41 2.80 44 2.80
42 2.82
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 0.665 0.236- 66 2.69 61 2.75 64 2.75 63 2.77 53 2.78 60 2.78 49 2.79 41 2.80
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 41 2.81
38 2.81
65 0.518 0.367 0.317- 69 0.98 66 1.56 49 2.63
66 0.425 0.529 0.314- 69 1.00 65 1.56 67 2.44 49 2.69 62 2.69
67 0.251 0.458 0.320- 70 0.99 68 1.56 66 2.44 51 2.71
68 0.093 0.568 0.319- 70 0.98 67 1.56 51 2.75
69 0.422 0.443 0.321- 65 0.98 66 1.00
70 0.157 0.467 0.319- 68 0.98 67 0.99
71 0.568 0.446 0.404-
72 0.309 0.574 0.412-
73 0.440 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)
0.663559860 0.664900730 0.999894980
0.413824340 0.914654540 0.999752590
0.413833950 0.664995900 0.999896400
0.163672500 0.914968530 0.999615830
0.913839750 0.414720440 0.000230710
0.913685940 0.164975710 0.999882280
0.663920240 0.414696980 0.999748900
0.163758240 0.165042930 0.000309420
0.913470950 0.915033920 0.999627950
0.913542510 0.664776310 0.999978570
0.663732670 0.914746980 0.999726780
0.163605540 0.664947250 0.999841830
0.663987970 0.164595760 0.999829350
0.413824820 0.414617030 0.999799910
0.413677950 0.164628900 0.000158680
0.163621950 0.414624050 0.000211210
0.747305030 0.747690060 0.078932780
0.747475560 0.497927090 0.078994430
0.497456690 0.747841230 0.079109530
0.997817590 0.497612680 0.079587080
0.497236810 0.997782310 0.078976540
0.247253570 0.248481880 0.079874720
0.247550170 0.998126380 0.078861910
0.998234830 0.248615430 0.079574170
0.497516570 0.497712100 0.078653520
0.247291840 0.748143980 0.078652380
0.247287860 0.497765120 0.078964790
0.997266200 0.747655340 0.078685910
0.747599800 0.248019150 0.078958100
0.747079810 0.998189770 0.078896830
0.496687800 0.248058740 0.078957200
0.997179060 0.998712090 0.078652740
0.329621640 0.331619640 0.157346700
0.080859110 0.581187310 0.157043650
0.081855930 0.332068380 0.158654670
0.830599080 0.580866090 0.156955520
0.580555620 0.081364540 0.156826290
0.581036030 0.830984780 0.156781100
0.330792200 0.080627940 0.157097510
0.830749800 0.831689090 0.156392770
0.581336180 0.580322670 0.156781010
0.581595570 0.330192170 0.156189270
0.330964980 0.582004460 0.156001490
0.831942070 0.330531230 0.156793220
0.330322340 0.831681250 0.156541480
0.080877530 0.081877910 0.156867500
0.079785700 0.832731210 0.155923320
0.830990000 0.081460530 0.156796340
0.414299370 0.414092920 0.233389880
0.414793860 0.162348270 0.236065840
0.160576700 0.415964870 0.238372720
0.664933470 0.163254960 0.236224990
0.163263070 0.667884400 0.234355380
0.913909150 0.914966630 0.235911350
0.911462700 0.666731840 0.235472000
0.664074530 0.914167450 0.236026910
0.164447030 0.162930460 0.236709500
0.912339870 0.414415540 0.236570010
0.914401960 0.163965820 0.236233000
0.665386490 0.413948540 0.235786070
0.414421900 0.913908970 0.236160760
0.415009560 0.665416880 0.235787510
0.164382040 0.914644890 0.235821430
0.663981050 0.664315670 0.236207170
0.518350680 0.367351140 0.317142300
0.425108420 0.529312380 0.313815790
0.250698760 0.457980440 0.320391020
0.092749780 0.568380090 0.318513680
0.421774320 0.443123140 0.320784310
0.157450290 0.467371300 0.318831620
0.567658600 0.445635320 0.403672910
0.308986080 0.573669270 0.412024900
0.440022370 0.444069660 0.413680410
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)
0.66355986 0.66490073 0.99989498
0.41382434 0.91465454 0.99975259
0.41383395 0.66499590 0.99989640
0.16367250 0.91496853 0.99961583
0.91383975 0.41472044 0.00023071
0.91368594 0.16497571 0.99988228
0.66392024 0.41469698 0.99974890
0.16375824 0.16504293 0.00030942
0.91347095 0.91503392 0.99962795
0.91354251 0.66477631 0.99997857
0.66373267 0.91474698 0.99972678
0.16360554 0.66494725 0.99984183
0.66398797 0.16459576 0.99982935
0.41382482 0.41461703 0.99979991
0.41367795 0.16462890 0.00015868
0.16362195 0.41462405 0.00021121
0.74730503 0.74769006 0.07893278
0.74747556 0.49792709 0.07899443
0.49745669 0.74784123 0.07910953
0.99781759 0.49761268 0.07958708
0.49723681 0.99778231 0.07897654
0.24725357 0.24848188 0.07987472
0.24755017 0.99812638 0.07886191
0.99823483 0.24861543 0.07957417
0.49751657 0.49771210 0.07865352
0.24729184 0.74814398 0.07865238
0.24728786 0.49776512 0.07896479
0.99726620 0.74765534 0.07868591
0.74759980 0.24801915 0.07895810
0.74707981 0.99818977 0.07889683
0.49668780 0.24805874 0.07895720
0.99717906 0.99871209 0.07865274
0.32962164 0.33161964 0.15734670
0.08085911 0.58118731 0.15704365
0.08185593 0.33206838 0.15865467
0.83059908 0.58086609 0.15695552
0.58055562 0.08136454 0.15682629
0.58103603 0.83098478 0.15678110
0.33079220 0.08062794 0.15709751
0.83074980 0.83168909 0.15639277
0.58133618 0.58032267 0.15678101
0.58159557 0.33019217 0.15618927
0.33096498 0.58200446 0.15600149
0.83194207 0.33053123 0.15679322
0.33032234 0.83168125 0.15654148
0.08087753 0.08187791 0.15686750
0.07978570 0.83273121 0.15592332
0.83099000 0.08146053 0.15679634
0.41429937 0.41409292 0.23338988
0.41479386 0.16234827 0.23606584
0.16057670 0.41596487 0.23837272
0.66493347 0.16325496 0.23622499
0.16326307 0.66788440 0.23435538
0.91390915 0.91496663 0.23591135
0.91146270 0.66673184 0.23547200
0.66407453 0.91416745 0.23602691
0.16444703 0.16293046 0.23670950
0.91233987 0.41441554 0.23657001
0.91440196 0.16396582 0.23623300
0.66538649 0.41394854 0.23578607
0.41442190 0.91390897 0.23616076
0.41500956 0.66541688 0.23578751
0.16438204 0.91464489 0.23582143
0.66398105 0.66431567 0.23620717
0.51835068 0.36735114 0.31714230
0.42510842 0.52931238 0.31381579
0.25069876 0.45798044 0.32039102
0.09274978 0.56838009 0.31851368
0.42177432 0.44312314 0.32078431
0.15745029 0.46737130 0.31883162
0.56765860 0.44563532 0.40367291
0.30898608 0.57366927 0.41202490
0.44002237 0.44406966 0.41368041
position of ions in cartesian coordinates (Angst):
11.04266533 6.38406883 29.04935965
9.65837036 8.78208923 29.04522287
8.27450679 6.38498261 29.04940090
6.88670260 8.78510401 29.04124967
12.43063149 3.98195357 0.00670268
11.04447887 1.58402035 29.04899068
9.65966892 3.98172831 29.04511567
2.73047835 1.58466577 0.00898940
15.20000526 8.78573186 29.04160178
13.81350816 6.38287420 29.05178814
12.42959137 8.78297679 29.04447303
5.49997984 6.38451549 29.04781551
8.27399630 1.58037225 29.04745294
6.88644290 3.98096067 29.04659763
5.49901794 1.58069044 0.00461004
4.11250770 3.98102807 0.00613616
12.43007811 7.17897363 2.29318754
11.04742029 4.78086528 2.29497863
9.66087264 7.18042509 2.29832256
13.82119434 4.77784646 2.31219654
11.04397066 9.58024357 2.29445888
4.11872232 2.38580791 2.32055317
8.27762727 9.58354717 2.29112860
12.44551651 2.38709020 2.31182147
8.27495827 4.77880104 2.28507437
6.88899833 7.18333196 2.28504125
5.50099159 4.77931012 2.29411751
15.20118004 7.17864026 2.28601538
9.66344564 2.38136500 2.29392315
13.81621366 9.58415581 2.29214311
6.88182894 2.38174512 2.29389700
16.59193440 9.58917088 2.28505171
5.49279884 3.18405818 4.57130096
4.11825946 5.58029134 4.56249662
2.74833284 3.18836677 4.60930064
12.42877059 5.57720714 4.55993623
6.88760213 0.78122463 4.55618179
11.04841048 7.97873095 4.55486891
4.11441685 0.77415213 4.56406139
13.82086630 7.98549340 4.54358699
9.66220542 5.57198947 4.55486630
8.27849540 3.17035227 4.53767482
6.89568797 5.58813724 4.53221936
11.05594148 3.17360777 4.55522103
8.27263381 7.98541813 4.54790737
1.35056713 0.78615377 4.55737904
5.50077962 7.99549936 4.52994834
9.66467508 0.78214628 4.55531167
6.88879881 3.97592841 6.78053865
5.49874737 1.55879289 6.85828174
4.08617809 3.99390201 6.92530217
8.27704631 1.56749851 6.86290543
5.51246485 6.41271664 6.80858876
15.20449052 8.78508577 6.85379344
13.80128990 6.40165030 6.84102926
12.43016894 8.77741241 6.85715073
2.72640453 1.56438281 6.87698162
12.41231228 3.97902606 6.87292910
11.04681904 1.57432385 6.86313814
9.67177615 3.97454214 6.85015375
9.66086242 8.77493061 6.86103940
8.28987435 6.38902466 6.85019559
6.89277512 8.78199657 6.85118104
11.04409177 6.37845135 6.86238772
7.78329453 3.52713549 9.21374836
7.64735094 5.08221230 9.11710522
5.31826352 4.39731605 9.30813151
4.17909394 5.45732235 9.25359025
7.13260039 4.25466314 9.31955753
4.33648486 4.48748274 9.26282718
8.76393091 4.27878392 11.72767118
6.60580440 5.50810661 11.97031663
7.34016168 4.26375118 12.01841318
--------------------------------------------------------------------------------------------------------
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 4683 (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) : 0.4215694E+04 (-0.2538004E+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 -0.000153 electrons x Angstroem
Tr[quadrupol] -14405.390355
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010417 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64180885
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400698.03621817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.16108814
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00189566
eigenvalues EBANDS = 2463.02993237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4215.69391712 eV
energy without entropy = 4215.69581278 energy(sigma->0) = 4215.69454900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11048
total energy-change (2. order) :-0.4322025E+04 (-0.3930626E+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 -0.000153 electrons x Angstroem
Tr[quadrupol] -14405.390355
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010417 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64180885
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400698.03621817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.16108814
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00004194
eigenvalues EBANDS = -1858.99740192
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.33147958 eV
energy without entropy = -106.33152152 energy(sigma->0) = -106.33149356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10192
total energy-change (2. order) :-0.3211234E+03 (-0.3001192E+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 -0.000153 electrons x Angstroem
Tr[quadrupol] -14405.390355
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010417 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64180885
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400698.03621817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.16108814
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00973006
eigenvalues EBANDS = -2180.13051522
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.45490476 eV
energy without entropy = -427.46463482 energy(sigma->0) = -427.45814811
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10792
total energy-change (2. order) :-0.8462533E+01 (-0.8364703E+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 -0.000153 electrons x Angstroem
Tr[quadrupol] -14405.390355
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010417 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64180885
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400698.03621817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.16108814
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01168410
eigenvalues EBANDS = -2188.59500199
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.91743749 eV
energy without entropy = -435.92912158 energy(sigma->0) = -435.92133218
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11176
total energy-change (2. order) :-0.2905349E+00 (-0.2897617E+00)
number of electron 674.0000008 magnetization 69.8731841
augmentation part 188.3568964 magnetization 53.6311490
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14405.390355
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99292E+01 rms(broyden)= 0.99287E+01
rms(prec ) = 0.10005E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64180885
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400698.03621817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.16108814
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01183392
eigenvalues EBANDS = -2188.88568669
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.20797237 eV
energy without entropy = -436.21980629 energy(sigma->0) = -436.21191701
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9714
total energy-change (2. order) : 0.4741144E+02 (-0.1105930E+02)
number of electron 674.0000009 magnetization 67.0636143
augmentation part 199.3702644 magnetization 50.5230126
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.792067 electrons x Angstroem
Tr[quadrupol] -14392.644165
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018354 eV
added-field ion interaction 37.552272 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71686E+01 rms(broyden)= 0.71680E+01
rms(prec ) = 0.76576E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9186
0.9186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.18614403
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -399842.05904864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62056588
PAW double counting = 52055.91537427 -50347.67091916
entropy T*S EENTRO = 0.01971892
eigenvalues EBANDS = -2949.85564858
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.79653540 eV
energy without entropy = -388.81625433 energy(sigma->0) = -388.80310838
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11240
total energy-change (2. order) :-0.3863716E+03 (-0.4091248E+02)
number of electron 674.0000008 magnetization 65.4772823
augmentation part 182.1199568 magnetization 47.9645858
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -6.219768 electrons x Angstroem
Tr[quadrupol] -14404.942017
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.131753 eV
added-field ion interaction -239.209943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14528E+02 rms(broyden)= 0.14528E+02
rms(prec ) = 0.19460E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6172
1.0797 0.1547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1113.31052973
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400697.10160454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.86009958
PAW double counting = 56042.62191784 -54368.00762352
entropy T*S EENTRO = 0.00861843
eigenvalues EBANDS = -2161.90735675
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -775.16814135 eV
energy without entropy = -775.17675978 energy(sigma->0) = -775.17101416
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10061
total energy-change (2. order) : 0.2780399E+03 (-0.1115998E+02)
number of electron 674.0000008 magnetization 62.7153344
augmentation part 196.1951954 magnetization 50.2585118
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 2.493092 electrons x Angstroem
Tr[quadrupol] -14408.152537
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.181836 eV
added-field ion interaction 95.883388 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90786E+01 rms(broyden)= 0.90783E+01
rms(prec ) = 0.10301E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6333
1.4084 0.3307 0.1609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1449.35377715
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400411.27628907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.04544391
PAW double counting = 57991.59130225 -56341.46408610
entropy T*S EENTRO = -0.01373538
eigenvalues EBANDS = -2481.41189079
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.12820016 eV
energy without entropy = -497.11446478 energy(sigma->0) = -497.12362170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10187
total energy-change (2. order) : 0.8431945E+02 (-0.6675627E+01)
number of electron 674.0000009 magnetization 60.3569951
augmentation part 200.8984081 magnetization 48.3555602
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.178787 electrons x Angstroem
Tr[quadrupol] -14386.019301
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000935 eV
added-field ion interaction -7.942954 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55051E+01 rms(broyden)= 0.55049E+01
rms(prec ) = 0.72022E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7069
1.6976 0.6208 0.3870 0.1222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.70833582
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -399792.58407046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.32235049
PAW double counting = 60672.19173798 -59050.95344140
entropy T*S EENTRO = -0.00270853
eigenvalues EBANDS = -2887.53822878
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.80874701 eV
energy without entropy = -412.80603848 energy(sigma->0) = -412.80784417
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10326
total energy-change (2. order) : 0.1470924E+02 (-0.4134488E+01)
number of electron 674.0000009 magnetization 58.6504223
augmentation part 199.9522881 magnetization 43.9452403
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -2.349259 electrons x Angstroem
Tr[quadrupol] -14410.568397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.161460 eV
added-field ion interaction -90.351601 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44122E+01 rms(broyden)= 0.44116E+01
rms(prec ) = 0.63406E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6922
1.8468 0.6475 0.4606 0.3799 0.1262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1263.13916423
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400421.62934188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.88851205
PAW double counting = 61155.81662094 -59527.57185060
entropy T*S EENTRO = -0.02680246
eigenvalues EBANDS = -2168.76308236
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.09950218 eV
energy without entropy = -398.07269973 energy(sigma->0) = -398.09056803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10341
total energy-change (2. order) : 0.5190738E+01 (-0.2507166E+01)
number of electron 674.0000009 magnetization 56.9080202
augmentation part 199.2936580 magnetization 41.0121631
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.629108 electrons x Angstroem
Tr[quadrupol] -14424.002964
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011579 eV
added-field ion interaction -26.072270 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46987E+01 rms(broyden)= 0.46985E+01
rms(prec ) = 0.59695E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6762
2.1454 0.7336 0.4254 0.4254 0.1285 0.1992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.56837687
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400661.96526635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.61612476
PAW double counting = 61617.50966309 -59990.67205261
entropy T*S EENTRO = -0.00867155
eigenvalues EBANDS = -1989.00421619
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.90876410 eV
energy without entropy = -392.90009255 energy(sigma->0) = -392.90587358
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9967
total energy-change (2. order) : 0.1626374E+02 (-0.7884655E+00)
number of electron 674.0000009 magnetization 55.9242807
augmentation part 200.3829135 magnetization 39.8306344
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.057293 electrons x Angstroem
Tr[quadrupol] -14416.012925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000096 eV
added-field ion interaction 2.545355 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30072E+01 rms(broyden)= 0.30063E+01
rms(prec ) = 0.38296E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6376
2.0764 0.6198 0.6198 0.3820 0.3820 0.1273 0.2561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.19748460
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400469.46782509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93936069
PAW double counting = 62355.48282010 -60737.87547805
entropy T*S EENTRO = 0.01054100
eigenvalues EBANDS = -2183.97920695
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.64502583 eV
energy without entropy = -376.65556683 energy(sigma->0) = -376.64853950
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10164
total energy-change (2. order) : 0.5950096E+00 (-0.3340661E+00)
number of electron 674.0000009 magnetization 55.3147562
augmentation part 200.8121574 magnetization 39.3405120
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.263167 electrons x Angstroem
Tr[quadrupol] -14410.980173
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002026 eV
added-field ion interaction 8.550907 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24952E+01 rms(broyden)= 0.24951E+01
rms(prec ) = 0.32346E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5958
2.0902 0.5701 0.4686 0.4686 0.4127 0.4127 0.1276 0.2162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.20110585
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400354.09888697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.43224459
PAW double counting = 62169.28305001 -60550.64744703
entropy T*S EENTRO = 0.00004750
eigenvalues EBANDS = -2304.26740805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.05001622 eV
energy without entropy = -376.05006372 energy(sigma->0) = -376.05003205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10118
total energy-change (2. order) : 0.1613135E+01 (-0.1325982E+00)
number of electron 674.0000009 magnetization 53.9657436
augmentation part 200.9075915 magnetization 38.1855228
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.285266 electrons x Angstroem
Tr[quadrupol] -14407.996886
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002381 eV
added-field ion interaction 7.566722 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16841E+01 rms(broyden)= 0.16841E+01
rms(prec ) = 0.20653E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6138
2.1303 0.6986 0.6986 0.6117 0.4155 0.4155 0.1275 0.2337 0.1932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.21656676
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400296.44750091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.93155586
PAW double counting = 62174.62668533 -60556.10476817
entropy T*S EENTRO = -0.01242356
eigenvalues EBANDS = -2357.69427403
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.43688084 eV
energy without entropy = -374.42445728 energy(sigma->0) = -374.43273966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10454
total energy-change (2. order) :-0.2297000E+01 (-0.1266100E+00)
number of electron 674.0000009 magnetization 52.2333537
augmentation part 201.0235422 magnetization 36.4920423
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.361929 electrons x Angstroem
Tr[quadrupol] -14402.776110
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003832 eV
added-field ion interaction 8.520349 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11815E+01 rms(broyden)= 0.11814E+01
rms(prec ) = 0.12564E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6207
2.1110 0.8616 0.8616 0.5437 0.5437 0.3626 0.3626 0.1275 0.2362 0.1966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.16874256
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400192.42538434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.04111769
PAW double counting = 62250.84305419 -60633.14269086
entropy T*S EENTRO = -0.00721146
eigenvalues EBANDS = -2461.25878678
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.73388111 eV
energy without entropy = -376.72666965 energy(sigma->0) = -376.73147729
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10437
total energy-change (2. order) :-0.5010092E+01 (-0.1044082E+00)
number of electron 674.0000009 magnetization 49.4442656
augmentation part 201.0370308 magnetization 33.9667796
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.467224 electrons x Angstroem
Tr[quadrupol] -14400.814437
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006386 eV
added-field ion interaction 26.333386 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13090E+01 rms(broyden)= 0.13090E+01
rms(prec ) = 0.15643E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6461
1.9683 1.0884 1.0884 0.6623 0.6623 0.3662 0.3662 0.3487 0.1275 0.2435
0.1850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.97922555
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400149.47887248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.07442825
PAW double counting = 62207.80035201 -60588.98337020
entropy T*S EENTRO = -0.01147617
eigenvalues EBANDS = -2525.17153829
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.74397346 eV
energy without entropy = -381.73249729 energy(sigma->0) = -381.74014807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11273
total energy-change (2. order) :-0.5310356E+01 (-0.1868788E+00)
number of electron 674.0000009 magnetization 46.9851361
augmentation part 200.6678727 magnetization 32.1188226
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.579551 electrons x Angstroem
Tr[quadrupol] -14401.134829
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009826 eV
added-field ion interaction 37.851765 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10135E+01 rms(broyden)= 0.10135E+01
rms(prec ) = 0.11342E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6668
1.7754 1.7754 0.9757 0.6913 0.6913 0.5734 0.3664 0.3664 0.1275 0.2502
0.2261 0.1829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.49416436
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400165.90473082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.98235887
PAW double counting = 62074.64423519 -60452.71885114
entropy T*S EENTRO = -0.00353108
eigenvalues EBANDS = -2525.59525288
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.05432962 eV
energy without entropy = -387.05079854 energy(sigma->0) = -387.05315259
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10737
total energy-change (2. order) :-0.3793524E+01 (-0.1022982E+00)
number of electron 674.0000009 magnetization 44.7824504
augmentation part 200.4948388 magnetization 30.3273433
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.690701 electrons x Angstroem
Tr[quadrupol] -14401.295056
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013957 eV
added-field ion interaction 49.232822 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69124E+00 rms(broyden)= 0.69122E+00
rms(prec ) = 0.73294E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6702
1.9520 1.9520 0.6720 0.6720 0.8361 0.7315 0.3775 0.3775 0.3560 0.1275
0.2383 0.2383 0.1825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.87109109
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400169.49096367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.39147839
PAW double counting = 62048.97221749 -60425.96008984
entropy T*S EENTRO = -0.00918988
eigenvalues EBANDS = -2535.66967506
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.84785360 eV
energy without entropy = -390.83866372 energy(sigma->0) = -390.84479031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10506
total energy-change (2. order) :-0.3234579E+01 (-0.5255176E-01)
number of electron 674.0000009 magnetization 41.7570412
augmentation part 200.4836247 magnetization 27.9441332
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.756587 electrons x Angstroem
Tr[quadrupol] -14400.427672
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016746 eV
added-field ion interaction 51.671786 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65701E+00 rms(broyden)= 0.65701E+00
rms(prec ) = 0.73218E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7046
2.1101 2.1101 0.8677 0.8677 0.7051 0.7051 0.6397 0.3828 0.3828 0.1275
0.3146 0.2426 0.2253 0.1826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.30726453
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400153.28691200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.06808406
PAW double counting = 62079.37404890 -60456.63253676
entropy T*S EENTRO = -0.01305527
eigenvalues EBANDS = -2554.94660354
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.08243218 eV
energy without entropy = -394.06937692 energy(sigma->0) = -394.07808043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11437
total energy-change (2. order) :-0.3522461E+01 (-0.9437552E-01)
number of electron 674.0000009 magnetization 38.3065658
augmentation part 200.4920639 magnetization 25.5344547
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.767155 electrons x Angstroem
Tr[quadrupol] -14399.862059
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017217 eV
added-field ion interaction 52.393515 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74670E+00 rms(broyden)= 0.74669E+00
rms(prec ) = 0.88431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7263
2.2744 2.2744 1.0601 1.0601 0.6981 0.6981 0.6265 0.3752 0.3752 0.3860
0.1275 0.2933 0.2374 0.2252 0.1824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.02852257
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400140.53961811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.68520810
PAW double counting = 62083.88108278 -60461.42705894
entropy T*S EENTRO = -0.01605675
eigenvalues EBANDS = -2569.26425104
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.60489350 eV
energy without entropy = -397.58883675 energy(sigma->0) = -397.59954125
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11950
total energy-change (2. order) :-0.3021037E+01 (-0.1141626E+00)
number of electron 674.0000009 magnetization 35.3572856
augmentation part 200.4338446 magnetization 23.9160611
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.756926 electrons x Angstroem
Tr[quadrupol] -14399.926435
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016761 eV
added-field ion interaction 47.178155 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74061E+00 rms(broyden)= 0.74060E+00
rms(prec ) = 0.87776E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7450
2.4555 2.4555 1.2089 1.2089 0.6745 0.6745 0.5884 0.5884 0.3750 0.3750
0.1275 0.3225 0.1825 0.2350 0.2350 0.2131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.81361895
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400145.93912388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.64651544
PAW double counting = 62054.53201240 -60432.03622571
entropy T*S EENTRO = -0.01684064
eigenvalues EBANDS = -2559.67316456
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.62593012 eV
energy without entropy = -400.60908948 energy(sigma->0) = -400.62031657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11624
total energy-change (2. order) :-0.2464745E+01 (-0.7713716E-01)
number of electron 674.0000009 magnetization 29.4521977
augmentation part 200.3340680 magnetization 19.1198928
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.688824 electrons x Angstroem
Tr[quadrupol] -14400.671471
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013881 eV
added-field ion interaction 40.878262 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64280E+00 rms(broyden)= 0.64279E+00
rms(prec ) = 0.76076E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8293
3.7513 2.4273 1.3841 1.3841 0.6772 0.6772 0.6849 0.6849 0.3775 0.3775
0.4047 0.1275 0.2943 0.2419 0.2255 0.1826 0.1962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.51660595
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400163.94995843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.79172477
PAW double counting = 61992.85449527 -60369.98381641
entropy T*S EENTRO = -0.01745893
eigenvalues EBANDS = -2536.34954501
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.09067491 eV
energy without entropy = -403.07321598 energy(sigma->0) = -403.08485526
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13008
total energy-change (2. order) :-0.4326208E+01 (-0.2161219E+00)
number of electron 674.0000009 magnetization 26.2895743
augmentation part 200.0974622 magnetization 18.3673038
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.456081 electrons x Angstroem
Tr[quadrupol] -14402.648782
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006085 eV
added-field ion interaction 21.623034 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64392E+00 rms(broyden)= 0.64391E+00
rms(prec ) = 0.76745E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8495
4.4287 2.5057 1.4276 1.4276 0.6826 0.6826 0.6758 0.6758 0.4955 0.3775
0.3775 0.1275 0.2961 0.2742 0.2308 0.2308 0.1824 0.1934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.26917369
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400211.15077803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.55206039
PAW double counting = 61852.87225316 -60229.17152119
entropy T*S EENTRO = -0.02248410
eigenvalues EBANDS = -2471.81286447
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.41688267 eV
energy without entropy = -407.39439857 energy(sigma->0) = -407.40938797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11757
total energy-change (2. order) :-0.2024689E+01 (-0.5928069E-01)
number of electron 674.0000009 magnetization 25.3217984
augmentation part 199.9864413 magnetization 18.8931958
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.271682 electrons x Angstroem
Tr[quadrupol] -14404.176657
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002159 eV
added-field ion interaction 11.259399 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64567E+00 rms(broyden)= 0.64566E+00
rms(prec ) = 0.78020E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8053
4.4203 2.4999 1.4260 1.4260 0.6824 0.6824 0.6774 0.6774 0.4946 0.3775
0.3775 0.1275 0.2975 0.2741 0.2310 0.2310 0.1824 0.1934 0.0221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.90946474
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400241.66829637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.94120526
PAW double counting = 61769.97271834 -60145.87082580
entropy T*S EENTRO = -0.02171255
eigenvalues EBANDS = -2431.75140286
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.44157136 eV
energy without entropy = -409.41985881 energy(sigma->0) = -409.43433385
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10549
total energy-change (2. order) :-0.3876230E+00 (-0.7319155E-02)
number of electron 674.0000009 magnetization 24.4486982
augmentation part 199.9657940 magnetization 18.4575580
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.240222 electrons x Angstroem
Tr[quadrupol] -14405.337259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001688 eV
added-field ion interaction 19.273065 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60459E+00 rms(broyden)= 0.60459E+00
rms(prec ) = 0.72147E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7726
4.4174 2.4987 1.4254 1.4254 0.6825 0.6825 0.6777 0.6777 0.4971 0.3775
0.3775 0.1275 0.2974 0.2757 0.2311 0.2311 0.1824 0.1935 0.1075 0.0670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.92360250
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400252.53974386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.60508341
PAW double counting = 61744.64027630 -60120.45591102
entropy T*S EENTRO = -0.02254251
eigenvalues EBANDS = -2429.02723704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.82919433 eV
energy without entropy = -409.80665182 energy(sigma->0) = -409.82168016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10762
total energy-change (2. order) :-0.4789699E+00 (-0.4791379E-02)
number of electron 674.0000009 magnetization 22.9921073
augmentation part 199.9518317 magnetization 17.4348448
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.216320 electrons x Angstroem
Tr[quadrupol] -14406.094174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001369 eV
added-field ion interaction 21.873333 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59605E+00 rms(broyden)= 0.59605E+00
rms(prec ) = 0.70203E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7592
4.4079 2.4961 1.4237 1.4237 0.6829 0.6829 0.6770 0.6770 0.3490 0.5025
0.3776 0.3776 0.1275 0.2966 0.2750 0.2309 0.2309 0.1824 0.1932 0.1647
0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.52418923
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400261.26354521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.16722606
PAW double counting = 61727.27693931 -60103.08135237
entropy T*S EENTRO = -0.02168126
eigenvalues EBANDS = -2422.95721786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.30816421 eV
energy without entropy = -410.28648295 energy(sigma->0) = -410.30093712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11342
total energy-change (2. order) :-0.6712091E+00 (-0.7172800E-02)
number of electron 674.0000009 magnetization 23.6293696
augmentation part 199.9374114 magnetization 18.7798462
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.089176 electrons x Angstroem
Tr[quadrupol] -14406.335368
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000233 eV
added-field ion interaction 6.090337 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65270E+00 rms(broyden)= 0.65270E+00
rms(prec ) = 0.79133E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7849
4.3693 2.4767 1.4135 1.4135 1.1270 0.6850 0.6850 0.6720 0.6720 0.4625
0.4240 0.4240 0.3768 0.3768 0.1275 0.2998 0.2619 0.2336 0.2294 0.1825
0.1929 0.1616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.74232931
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400273.10411759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.62632397
PAW double counting = 61702.30096135 -60078.11914652
entropy T*S EENTRO = -0.01637089
eigenvalues EBANDS = -2395.45663077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.97937327 eV
energy without entropy = -410.96300238 energy(sigma->0) = -410.97391631
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10226
total energy-change (2. order) : 0.4578186E+00 (-0.9543523E-03)
number of electron 674.0000009 magnetization 25.4533830
augmentation part 199.9480219 magnetization 20.2836613
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.102813 electrons x Angstroem
Tr[quadrupol] -14405.944879
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000309 eV
added-field ion interaction 5.181190 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67283E+00 rms(broyden)= 0.67283E+00
rms(prec ) = 0.82477E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8471
4.4404 2.3599 2.4981 1.4163 1.4163 0.7346 0.7346 0.6600 0.6600 0.6639
0.6639 0.4892 0.3771 0.3771 0.1275 0.3049 0.3049 0.2419 0.2419 0.2246
0.1825 0.1919 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.83310620
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400267.42415495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.09292444
PAW double counting = 61711.69637428 -60087.53761028
entropy T*S EENTRO = -0.01685750
eigenvalues EBANDS = -2400.21261470
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.52155465 eV
energy without entropy = -410.50469714 energy(sigma->0) = -410.51593548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11750
total energy-change (2. order) : 0.6029171E+00 (-0.4743943E-02)
number of electron 674.0000009 magnetization 29.2426454
augmentation part 199.9697039 magnetization 23.0972334
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.209834 electrons x Angstroem
Tr[quadrupol] -14405.352148
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001288 eV
added-field ion interaction 18.087192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64435E+00 rms(broyden)= 0.64434E+00
rms(prec ) = 0.78105E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0239
5.8811 4.8940 2.5626 1.4377 1.4377 0.9943 0.9943 0.6814 0.6814 0.6818
0.6818 0.5663 0.3771 0.3771 0.1275 0.3321 0.3087 0.3006 0.2432 0.2432
0.2257 0.1825 0.1922 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.73812937
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400255.35051197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.68830814
PAW double counting = 61718.80093348 -60094.62411380
entropy T*S EENTRO = -0.02097795
eigenvalues EBANDS = -2425.19768267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.91863751 eV
energy without entropy = -409.89765956 energy(sigma->0) = -409.91164486
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14230
total energy-change (2. order) : 0.6426238E+00 (-0.1441429E-01)
number of electron 674.0000009 magnetization 34.2236078
augmentation part 199.9832172 magnetization 26.0257511
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.363772 electrons x Angstroem
Tr[quadrupol] -14404.550479
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003871 eV
added-field ion interaction 37.868399 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60324E+00 rms(broyden)= 0.60323E+00
rms(prec ) = 0.71161E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1529
9.4018 5.1915 2.5528 1.4408 1.4408 1.0574 1.0574 0.6824 0.6824 0.7064
0.7064 0.5655 0.3772 0.3772 0.3459 0.3459 0.1275 0.3013 0.2470 0.2413
0.2259 0.1825 0.1918 0.2035 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.51675264
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400237.07431756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.51512188
PAW double counting = 61729.11904983 -60104.84547464
entropy T*S EENTRO = -0.01604844
eigenvalues EBANDS = -2463.53837534
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.27601375 eV
energy without entropy = -409.25996531 energy(sigma->0) = -409.27066427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14785
total energy-change (2. order) : 0.5624277E+00 (-0.1799603E-01)
number of electron 674.0000009 magnetization 25.3209134
augmentation part 199.9702891 magnetization 15.4482765
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.431304 electrons x Angstroem
Tr[quadrupol] -14402.148350
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005442 eV
added-field ion interaction 29.456271 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70162E+00 rms(broyden)= 0.70161E+00
rms(prec ) = 0.81555E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0178
6.4914 5.0283 2.4471 1.4483 1.4483 1.0546 1.0546 0.7860 0.6830 0.6830
0.6864 0.6864 0.6298 0.3771 0.3771 0.3721 0.1275 0.3170 0.3090 0.2438
0.2438 0.2256 0.1825 0.1919 0.1991 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.10305399
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400214.48541185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.55475600
PAW double counting = 61762.20436140 -60137.90463586
entropy T*S EENTRO = -0.01041540
eigenvalues EBANDS = -2478.22257224
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.71358607 eV
energy without entropy = -408.70317067 energy(sigma->0) = -408.71011427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15750
total energy-change (2. order) :-0.2395525E+01 (-0.5477086E-01)
number of electron 674.0000009 magnetization 15.4309554
augmentation part 199.9448624 magnetization 9.0358056
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.103702 electrons x Angstroem
Tr[quadrupol] -14405.361979
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000315 eV
added-field ion interaction 3.988354 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75685E+00 rms(broyden)= 0.75684E+00
rms(prec ) = 0.89191E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0652
8.2150 3.0132 3.0132 2.3958 1.4834 1.4834 1.0722 1.0722 0.6833 0.6833
0.6742 0.6742 0.6230 0.3771 0.3771 0.4334 0.3541 0.1275 0.3001 0.2687
0.2421 0.2421 0.2254 0.1922 0.1825 0.1699 0.1809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.64026464
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400267.10804880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.92269694
PAW double counting = 61667.63408969 -60043.33801169
entropy T*S EENTRO = -0.02110195
eigenvalues EBANDS = -2399.88627735
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.10911064 eV
energy without entropy = -411.08800868 energy(sigma->0) = -411.10207665
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16423
total energy-change (2. order) :-0.1566641E+01 (-0.6667200E-01)
number of electron 674.0000009 magnetization 2.8460340
augmentation part 199.8669792 magnetization 0.4235169
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.194290 electrons x Angstroem
Tr[quadrupol] -14410.095691
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001104 eV
added-field ion interaction -14.428552 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63541E+00 rms(broyden)= 0.63537E+00
rms(prec ) = 0.67853E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1662
10.5805 3.6202 3.6202 2.3870 1.5019 1.5019 1.0543 1.0543 0.6834 0.6834
0.6682 0.6682 0.5285 0.5285 0.3771 0.3771 0.3783 0.1275 0.2993 0.2993
0.2738 0.2431 0.2431 0.2255 0.1924 0.1699 0.1826 0.1836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.22256905
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400340.36870074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.28562812
PAW double counting = 61559.08580394 -59934.67201597
entropy T*S EENTRO = 0.00267781
eigenvalues EBANDS = -2308.27899208
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.67575199 eV
energy without entropy = -412.67842980 energy(sigma->0) = -412.67664459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16260
total energy-change (2. order) :-0.2242239E+01 (-0.6360256E-01)
number of electron 674.0000009 magnetization 4.0437260
augmentation part 199.3238838 magnetization 3.1563245
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.601391 electrons x Angstroem
Tr[quadrupol] -14415.713563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010581 eV
added-field ion interaction -28.512254 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77147E+00 rms(broyden)= 0.76994E+00
rms(prec ) = 0.87621E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1380
11.0660 3.5019 3.5019 2.3845 1.5081 1.5081 0.9862 0.9862 0.6830 0.6830
0.6681 0.6331 0.6331 0.3772 0.3772 0.3920 0.3920 0.1275 0.3120 0.3120
0.2816 0.2574 0.2402 0.2402 0.2251 0.1921 0.1699 0.1825 0.1809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.12939066
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400416.86011025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.26727804
PAW double counting = 61452.15714008 -59827.58913862
entropy T*S EENTRO = 0.01525660
eigenvalues EBANDS = -2218.08508569
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.91799131 eV
energy without entropy = -414.93324791 energy(sigma->0) = -414.92307684
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12013
total energy-change (2. order) : 0.1892062E+00 (-0.5083112E-02)
number of electron 674.0000009 magnetization 1.5672342
augmentation part 199.9031209 magnetization 1.0251880
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.455558 electrons x Angstroem
Tr[quadrupol] -14413.807885
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006071 eV
added-field ion interaction -33.831124 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44810E+00 rms(broyden)= 0.44652E+00
rms(prec ) = 0.45583E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1657
13.0393 3.3384 3.3384 2.2301 1.5457 1.5457 0.8978 0.8978 0.6831 0.6831
0.7180 0.7180 0.5870 0.4831 0.4831 0.3770 0.3770 0.3795 0.3447 0.1275
0.2980 0.2602 0.2434 0.2434 0.2257 0.1917 0.1824 0.1860 0.1695 0.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.81503025
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400385.07995739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.35095176
PAW double counting = 61447.63960110 -59823.03278513
entropy T*S EENTRO = 0.00578200
eigenvalues EBANDS = -2244.47468563
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.72878516 eV
energy without entropy = -414.73456716 energy(sigma->0) = -414.73071249
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12047
total energy-change (2. order) :-0.3032462E+00 (-0.4658745E-02)
number of electron 674.0000009 magnetization 3.8919842
augmentation part 199.6633493 magnetization 3.5507426
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.581325 electrons x Angstroem
Tr[quadrupol] -14415.111920
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009886 eV
added-field ion interaction -50.108836 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49648E+00 rms(broyden)= 0.49624E+00
rms(prec ) = 0.53432E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1841
13.9662 3.2598 3.2598 2.1014 1.6464 1.6464 0.8226 0.8226 0.8469 0.8469
0.6831 0.6831 0.6615 0.6615 0.6277 0.4740 0.3771 0.3771 0.3690 0.1275
0.3050 0.3050 0.2492 0.2428 0.2428 0.2255 0.1924 0.1825 0.1818 0.1698
0.1501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.53350302
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400416.74028527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.05305376
PAW double counting = 61502.46708863 -59878.42369219
entropy T*S EENTRO = 0.00571740
eigenvalues EBANDS = -2195.97469456
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.03203132 eV
energy without entropy = -415.03774873 energy(sigma->0) = -415.03393712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11941
total energy-change (2. order) :-0.6203606E+00 (-0.5407947E-02)
number of electron 674.0000009 magnetization 2.3666912
augmentation part 199.4618650 magnetization 1.1441620
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.582409 electrons x Angstroem
Tr[quadrupol] -14414.751505
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009923 eV
added-field ion interaction -53.677627 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59097E+00 rms(broyden)= 0.59036E+00
rms(prec ) = 0.66749E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1779
14.8625 3.2190 3.2190 2.0799 1.6661 1.6661 0.7962 0.7962 0.8380 0.8380
0.6822 0.6822 0.6826 0.6826 0.5810 0.4661 0.3771 0.3771 0.3621 0.1275
0.3088 0.2954 0.2718 0.2428 0.2428 0.2252 0.1924 0.1699 0.1824 0.1824
0.1883 0.1883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.96467460
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400416.04033155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.47791213
PAW double counting = 61578.58700956 -59955.07714748
entropy T*S EENTRO = 0.01489965
eigenvalues EBANDS = -2192.62668669
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.65239189 eV
energy without entropy = -415.66729154 energy(sigma->0) = -415.65735844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11460
total energy-change (2. order) :-0.1429249E+00 (-0.3856731E-02)
number of electron 674.0000009 magnetization 1.2225867
augmentation part 199.4817604 magnetization 0.1918893
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.623889 electrons x Angstroem
Tr[quadrupol] -14415.225237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011387 eV
added-field ion interaction -59.362076 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57577E+00 rms(broyden)= 0.57573E+00
rms(prec ) = 0.65118E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1850
15.6478 3.1796 3.1796 2.0733 1.6727 1.6727 0.7807 0.7807 0.8765 0.8765
0.6834 0.6834 0.7286 0.7286 0.5713 0.4363 0.4363 0.3769 0.3769 0.4131
0.3555 0.1275 0.3017 0.3017 0.2436 0.2436 0.2258 0.2338 0.1924 0.1825
0.1804 0.1703 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.27876230
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400422.49775541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.39483334
PAW double counting = 61581.22433323 -59957.86948098
entropy T*S EENTRO = 0.01288429
eigenvalues EBANDS = -2180.38617149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.79531683 eV
energy without entropy = -415.80820112 energy(sigma->0) = -415.79961160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11432
total energy-change (2. order) :-0.1226206E+00 (-0.4066454E-02)
number of electron 674.0000009 magnetization 3.0624366
augmentation part 199.5168245 magnetization 2.1443311
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.645483 electrons x Angstroem
Tr[quadrupol] -14415.465202
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012189 eV
added-field ion interaction -61.416720 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56669E+00 rms(broyden)= 0.56668E+00
rms(prec ) = 0.63971E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2360
16.8763 3.1396 3.1396 2.0784 1.6781 1.6781 1.2577 1.2577 1.0363 1.0363
0.6837 0.6837 0.7304 0.7304 0.6510 0.5260 0.5260 0.3771 0.3771 0.4336
0.3670 0.1275 0.3021 0.3021 0.2450 0.2450 0.2348 0.2258 0.1924 0.1699
0.1824 0.1824 0.1751 0.1751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1292.22331678
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400420.93622121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.26329585
PAW double counting = 61578.89569807 -59955.66622847
entropy T*S EENTRO = 0.01492215
eigenvalues EBANDS = -2179.75999853
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.91793747 eV
energy without entropy = -415.93285962 energy(sigma->0) = -415.92291152
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13814
total energy-change (2. order) :-0.3065098E+00 (-0.2893808E-01)
number of electron 674.0000009 magnetization 4.4622772
augmentation part 199.6211946 magnetization 3.3161177
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.560879 electrons x Angstroem
Tr[quadrupol] -14414.262636
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009203 eV
added-field ion interaction -51.693294 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45157E+00 rms(broyden)= 0.45156E+00
rms(prec ) = 0.53022E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2569
17.9340 3.3373 3.3373 1.8978 1.6517 1.6517 1.2131 1.2131 1.1832 1.1832
0.6841 0.6841 0.7264 0.7264 0.6269 0.6269 0.5723 0.5186 0.3771 0.3771
0.3605 0.3605 0.2988 0.2988 0.1275 0.2441 0.2441 0.2236 0.2236 0.1926
0.1700 0.1826 0.1832 0.1832 0.1748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.94972858
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400375.07423066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.57827763
PAW double counting = 61617.42492991 -59994.71292237
entropy T*S EENTRO = 0.01178936
eigenvalues EBANDS = -2234.44929756
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.22444722 eV
energy without entropy = -416.23623658 energy(sigma->0) = -416.22837701
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13255
total energy-change (2. order) :-0.4698758E-01 (-0.8172752E-02)
number of electron 674.0000009 magnetization 3.4842226
augmentation part 199.6950242 magnetization 2.1934636
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.481505 electrons x Angstroem
Tr[quadrupol] -14413.356160
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006783 eV
added-field ion interaction -42.941168 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41713E+00 rms(broyden)= 0.41712E+00
rms(prec ) = 0.49011E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2527
18.6379 3.3317 3.3317 1.9320 1.9320 1.4067 1.1943 1.1943 1.1881 1.1881
0.7706 0.7706 0.6829 0.6829 0.6348 0.6348 0.5276 0.4503 0.4503 0.3770
0.3770 0.3727 0.1275 0.2955 0.2916 0.2916 0.2446 0.2446 0.2271 0.2281
0.1924 0.1699 0.1825 0.1811 0.1760 0.1760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.70427428
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400338.65638419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.17583964
PAW double counting = 61652.69965113 -60030.43791836
entropy T*S EENTRO = 0.01308000
eigenvalues EBANDS = -2278.81725519
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.27143480 eV
energy without entropy = -416.28451480 energy(sigma->0) = -416.27579480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11168
total energy-change (2. order) :-0.3176198E-01 (-0.3498306E-02)
number of electron 674.0000009 magnetization 3.1798391
augmentation part 199.7347120 magnetization 2.0918899
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.468004 electrons x Angstroem
Tr[quadrupol] -14413.449493
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006408 eV
added-field ion interaction -41.737143 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37868E+00 rms(broyden)= 0.37867E+00
rms(prec ) = 0.44964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2534
19.1117 3.2990 3.2990 2.0279 2.0279 1.3553 1.2351 1.2351 1.1984 1.1984
0.8158 0.8158 0.6830 0.6830 0.6662 0.6662 0.5719 0.4920 0.4920 0.3771
0.3771 0.3741 0.3741 0.3022 0.3022 0.1275 0.2556 0.2429 0.2429 0.2228
0.2228 0.1925 0.1699 0.1825 0.1796 0.1796 0.1782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.90867470
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400333.90491658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.07338666
PAW double counting = 61648.89837601 -60026.71103743
entropy T*S EENTRO = 0.01168511
eigenvalues EBANDS = -2284.62664312
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.30319677 eV
energy without entropy = -416.31488188 energy(sigma->0) = -416.30709181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.6310864E-01 (-0.2220564E-02)
number of electron 674.0000009 magnetization 2.8969058
augmentation part 200.0944006 magnetization 2.6273954
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.413111 electrons x Angstroem
Tr[quadrupol] -14413.000212
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004993 eV
added-field ion interaction -36.841759 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34780E+00 rms(broyden)= 0.34515E+00
rms(prec ) = 0.36615E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2262
19.0528 3.3421 3.3421 2.0539 2.0539 1.3624 1.2444 1.2444 1.1241 1.1241
0.8754 0.8754 0.6832 0.6832 0.6581 0.6581 0.5722 0.4987 0.4987 0.3771
0.3771 0.3733 0.3733 0.3050 0.3050 0.1275 0.2617 0.2427 0.2427 0.2239
0.2239 0.1924 0.1699 0.1825 0.1806 0.1777 0.1777 0.1352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.80547357
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400317.47666751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97418567
PAW double counting = 61647.13714596 -60025.00796498
entropy T*S EENTRO = 0.00357602
eigenvalues EBANDS = -2305.84933204
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36630542 eV
energy without entropy = -416.36988144 energy(sigma->0) = -416.36749743
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10694
total energy-change (2. order) :-0.3107685E+00 (-0.1223847E-02)
number of electron 674.0000009 magnetization 2.3517664
augmentation part 200.0877459 magnetization 2.1384576
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.441239 electrons x Angstroem
Tr[quadrupol] -14413.273792
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005696 eV
added-field ion interaction -38.033734 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31304E+00 rms(broyden)= 0.31292E+00
rms(prec ) = 0.33645E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2414
19.5683 3.3302 3.3302 2.1061 2.1061 1.3697 1.3064 1.3064 1.0442 1.0442
1.0875 1.0875 0.6836 0.6836 0.6705 0.6705 0.5569 0.5569 0.5664 0.4334
0.4334 0.3770 0.3770 0.3823 0.3443 0.1275 0.3014 0.3014 0.2495 0.2424
0.2424 0.2244 0.2180 0.1925 0.1699 0.1825 0.1813 0.1813 0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.61279527
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400323.05360967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69978641
PAW double counting = 61646.94948957 -60024.83055057
entropy T*S EENTRO = 0.00332445
eigenvalues EBANDS = -2299.10558723
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67707387 eV
energy without entropy = -416.68039833 energy(sigma->0) = -416.67818203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11644
total energy-change (2. order) :-0.1239881E+00 (-0.2937005E-02)
number of electron 674.0000009 magnetization 0.7399315
augmentation part 200.0908004 magnetization 0.6390746
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.466633 electrons x Angstroem
Tr[quadrupol] -14413.480184
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006370 eV
added-field ion interaction -40.222625 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27040E+00 rms(broyden)= 0.27039E+00
rms(prec ) = 0.30241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2683
20.8542 3.2475 3.2475 2.2322 2.2322 1.2565 1.2565 1.3882 1.3382 1.3382
1.0663 1.0663 0.6836 0.6836 0.7612 0.7612 0.6026 0.6026 0.5262 0.4524
0.4524 0.3771 0.3771 0.3915 0.3270 0.3074 0.3074 0.1275 0.2503 0.2416
0.2416 0.2252 0.2129 0.2129 0.1925 0.1699 0.1825 0.1799 0.1799 0.1773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.42323060
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400326.49685785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60787794
PAW double counting = 61646.25229846 -60024.15975881
entropy T*S EENTRO = 0.00285379
eigenvalues EBANDS = -2293.47798397
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80106195 eV
energy without entropy = -416.80391574 energy(sigma->0) = -416.80201322
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13084
total energy-change (2. order) : 0.1621348E-01 (-0.7964903E-02)
number of electron 674.0000009 magnetization 0.7570637
augmentation part 200.0837007 magnetization 0.9624172
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.552581 electrons x Angstroem
Tr[quadrupol] -14414.175872
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008933 eV
added-field ion interaction -45.982458 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19793E+00 rms(broyden)= 0.19792E+00
rms(prec ) = 0.23815E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2701
21.3110 3.2213 3.2213 2.3605 2.3605 1.2549 1.2549 1.3606 1.3606 1.3591
1.0626 1.0626 0.8261 0.8261 0.6834 0.6834 0.6504 0.6504 0.5445 0.4643
0.4643 0.3771 0.3771 0.4157 0.4157 0.3274 0.3038 0.3038 0.1275 0.2475
0.2424 0.2424 0.2250 0.2038 0.2038 0.1923 0.1699 0.1825 0.1778 0.1778
0.1796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.66083408
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400337.29181077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60236583
PAW double counting = 61650.07076135 -60028.07868605
entropy T*S EENTRO = 0.00365356
eigenvalues EBANDS = -2276.79924436
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78484848 eV
energy without entropy = -416.78850204 energy(sigma->0) = -416.78606633
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12020
total energy-change (2. order) :-0.7261338E-01 (-0.1144392E-02)
number of electron 674.0000009 magnetization 1.1830443
augmentation part 200.1073067 magnetization 1.3683455
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.532230 electrons x Angstroem
Tr[quadrupol] -14413.675030
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008287 eV
added-field ion interaction -42.700968 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15258E+00 rms(broyden)= 0.15257E+00
rms(prec ) = 0.18043E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2575
21.2415 3.2207 3.2207 2.4401 2.4401 1.2547 1.2547 1.3854 1.3854 1.3787
1.0425 1.0425 0.9554 0.9554 0.6831 0.6831 0.6564 0.6564 0.5317 0.5317
0.4473 0.4473 0.3771 0.3771 0.4032 0.3416 0.1275 0.2955 0.2955 0.2993
0.2488 0.2418 0.2418 0.2251 0.2036 0.2036 0.1923 0.1699 0.1825 0.1796
0.1776 0.1776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.94297016
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400320.17825038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44931013
PAW double counting = 61657.12393136 -60035.20963871
entropy T*S EENTRO = 0.00303949
eigenvalues EBANDS = -2297.03610179
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85746186 eV
energy without entropy = -416.86050135 energy(sigma->0) = -416.85847502
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11461
total energy-change (2. order) :-0.1142094E+00 (-0.5962830E-03)
number of electron 674.0000009 magnetization 1.2410846
augmentation part 200.1216083 magnetization 1.3086217
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.492546 electrons x Angstroem
Tr[quadrupol] -14412.966699
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007097 eV
added-field ion interaction -38.047587 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11550E+00 rms(broyden)= 0.11550E+00
rms(prec ) = 0.13033E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2511
21.2876 3.2098 3.2098 2.5020 2.5020 1.2618 1.2618 1.4967 1.4102 1.4102
1.0788 1.0788 1.0089 1.0089 0.6832 0.6832 0.6478 0.6478 0.5639 0.5639
0.4490 0.4490 0.3771 0.3771 0.4117 0.4117 0.3448 0.1275 0.3079 0.3079
0.2782 0.2421 0.2421 0.2449 0.2250 0.2032 0.2032 0.1923 0.1699 0.1825
0.1775 0.1775 0.1799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.59754088
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400299.76036209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26516902
PAW double counting = 61663.89943921 -60042.00574377
entropy T*S EENTRO = 0.00227491
eigenvalues EBANDS = -2322.01726726
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97167122 eV
energy without entropy = -416.97394613 energy(sigma->0) = -416.97242953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11169
total energy-change (2. order) :-0.1323858E+00 (-0.4818425E-03)
number of electron 674.0000009 magnetization 0.9424409
augmentation part 200.1331446 magnetization 0.9570031
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.469722 electrons x Angstroem
Tr[quadrupol] -14412.890494
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006455 eV
added-field ion interaction -23.671208 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87428E-01 rms(broyden)= 0.87426E-01
rms(prec ) = 0.93632E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2566
21.5713 3.1832 3.1832 2.5368 2.5368 1.7616 1.2644 1.2644 1.4485 1.4485
1.1907 1.1907 0.9955 0.9955 0.6834 0.6834 0.6630 0.6630 0.6297 0.6297
0.4615 0.4615 0.4965 0.3771 0.3771 0.4374 0.3949 0.1275 0.3127 0.3127
0.3035 0.2611 0.2467 0.2421 0.2421 0.2250 0.2032 0.2032 0.1923 0.1699
0.1825 0.1775 0.1775 0.1799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.97456223
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400281.19618006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06205111
PAW double counting = 61666.60738486 -60044.71019684
entropy T*S EENTRO = 0.00182703
eigenvalues EBANDS = -2354.89078319
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10405699 eV
energy without entropy = -417.10588402 energy(sigma->0) = -417.10466600
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11526
total energy-change (2. order) :-0.1455379E+00 (-0.5734808E-03)
number of electron 674.0000009 magnetization 0.9195114
augmentation part 200.1538236 magnetization 0.9491827
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.413865 electrons x Angstroem
Tr[quadrupol] -14412.000435
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005011 eV
added-field ion interaction -23.326003 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79763E-01 rms(broyden)= 0.79761E-01
rms(prec ) = 0.91326E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2756
21.6091 3.1761 3.1761 2.8506 2.2928 1.2190 1.2190 1.4731 1.4731 0.9738
0.9738 0.7550 0.7550 0.6927 0.5731 0.5731 0.5282 0.5282 0.5691 0.5691
0.4081 0.4081 0.3915 0.1546 0.1546 0.3473 0.3062 0.2989 0.2989 0.2557
0.2454 0.2445 0.2312 0.2291 0.1663 0.1727 0.1747 0.1922 0.1818 0.1834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.32121132
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400260.08652297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83144676
PAW double counting = 61665.44356657 -60043.54868362
entropy T*S EENTRO = 0.00190170
eigenvalues EBANDS = -2376.25979250
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24959486 eV
energy without entropy = -417.25149656 energy(sigma->0) = -417.25022876
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12542
total energy-change (2. order) :-0.3267500E-01 (-0.1183876E-02)
number of electron 674.0000009 magnetization 0.4604756
augmentation part 200.1772466 magnetization 0.4318090
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.344689 electrons x Angstroem
Tr[quadrupol] -14410.719749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003476 eV
added-field ion interaction -19.427119 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54725E-01 rms(broyden)= 0.54722E-01
rms(prec ) = 0.62607E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2778
21.9332 3.2256 3.2256 2.9502 2.1098 1.6620 1.6620 1.2077 1.2077 0.9852
0.9852 0.8096 0.8096 0.7395 0.5830 0.5830 0.6323 0.6323 0.4801 0.4801
0.4164 0.4164 0.4650 0.3820 0.1534 0.1534 0.3345 0.2983 0.2983 0.2945
0.2518 0.2460 0.2440 0.2311 0.2291 0.1662 0.1727 0.1748 0.1922 0.1819
0.1834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.22163080
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400228.04580804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66665718
PAW double counting = 61671.55272765 -60049.70340462
entropy T*S EENTRO = 0.00165834
eigenvalues EBANDS = -2412.02300905
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.28226986 eV
energy without entropy = -417.28392820 energy(sigma->0) = -417.28282264
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11259
total energy-change (2. order) :-0.6275089E-01 (-0.5527700E-03)
number of electron 674.0000009 magnetization 0.2582027
augmentation part 200.1772040 magnetization 0.3079138
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.362778 electrons x Angstroem
Tr[quadrupol] -14410.722260
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003850 eV
added-field ion interaction -17.199472 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47579E-01 rms(broyden)= 0.47578E-01
rms(prec ) = 0.49903E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2833
22.0333 3.2592 3.2592 3.0902 2.0166 1.9211 1.9211 1.2067 1.2067 0.9867
0.9867 0.8841 0.8841 0.8698 0.6171 0.6171 0.6484 0.6226 0.4736 0.4736
0.5189 0.4306 0.4306 0.1504 0.1504 0.3919 0.3721 0.3202 0.2983 0.2983
0.2899 0.1663 0.1726 0.1748 0.1922 0.1819 0.1832 0.2311 0.2292 0.2438
0.2500 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.44890293
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400224.55673704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55464317
PAW double counting = 61674.64498035 -60052.84776501
entropy T*S EENTRO = 0.00139805
eigenvalues EBANDS = -2417.63772109
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34502075 eV
energy without entropy = -417.34641880 energy(sigma->0) = -417.34548677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11659
total energy-change (2. order) :-0.1119518E+00 (-0.5536790E-03)
number of electron 674.0000009 magnetization 0.2442633
augmentation part 200.1809573 magnetization 0.3084706
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.341110 electrons x Angstroem
Tr[quadrupol] -14410.057553
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003404 eV
added-field ion interaction -15.154439 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45449E-01 rms(broyden)= 0.45448E-01
rms(prec ) = 0.48617E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2837
22.0696 3.2517 3.2517 3.2750 2.4038 1.8928 1.8928 1.2030 1.2030 1.1036
0.9884 0.9884 0.9224 0.9224 0.6089 0.6089 0.6328 0.6252 0.5565 0.4798
0.4798 0.4226 0.4226 0.4757 0.1522 0.1522 0.3849 0.3640 0.3170 0.2982
0.2982 0.2820 0.2483 0.2464 0.2436 0.2299 0.2299 0.1663 0.1724 0.1747
0.1922 0.1819 0.1832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.49438276
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400210.47364027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39727837
PAW double counting = 61683.99775345 -60062.27180175
entropy T*S EENTRO = 0.00156588
eigenvalues EBANDS = -2433.64978886
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45697253 eV
energy without entropy = -417.45853841 energy(sigma->0) = -417.45749449
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11514
total energy-change (2. order) :-0.1649750E-01 (-0.4170096E-03)
number of electron 674.0000009 magnetization 0.3559506
augmentation part 200.1850619 magnetization 0.3997338
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.299124 electrons x Angstroem
Tr[quadrupol] -14409.441209
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002618 eV
added-field ion interaction -10.611714 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34301E-01 rms(broyden)= 0.34300E-01
rms(prec ) = 0.36286E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2979
22.0768 4.0040 3.2475 3.2475 2.8857 2.0283 1.2046 1.2046 1.5538 1.5538
0.9695 0.9695 0.8668 0.8668 0.5958 0.5958 0.6760 0.6760 0.6062 0.4974
0.4974 0.5384 0.4268 0.4268 0.4391 0.1541 0.1541 0.3786 0.3248 0.3058
0.2978 0.2978 0.1662 0.1727 0.1746 0.1923 0.1819 0.1832 0.2705 0.2303
0.2297 0.2469 0.2451 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.03789397
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400195.86209435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36728141
PAW double counting = 61690.13387645 -60068.43505317
entropy T*S EENTRO = 0.00138443
eigenvalues EBANDS = -2452.76403664
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47347002 eV
energy without entropy = -417.47485445 energy(sigma->0) = -417.47393150
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11872
total energy-change (2. order) :-0.5783351E-01 (-0.4461058E-03)
number of electron 674.0000009 magnetization 0.1924907
augmentation part 200.1841274 magnetization 0.1936148
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.265004 electrons x Angstroem
Tr[quadrupol] -14408.807848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002055 eV
added-field ion interaction -8.610601 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27942E-01 rms(broyden)= 0.27941E-01
rms(prec ) = 0.31689E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1683
15.0693 3.4513 3.4513 3.6572 2.5021 2.1240 1.4931 1.0128 1.0128 0.9260
0.9260 0.8935 0.8935 0.6773 0.6773 0.6315 0.5735 0.5735 0.5660 0.4873
0.4317 0.4317 0.3874 0.3570 0.1276 0.1276 0.3168 0.2976 0.2912 0.2730
0.2548 0.2474 0.2447 0.2342 0.2121 0.1752 0.1752 0.1813 0.1737 0.1919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.03956982
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400183.65577208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31091299
PAW double counting = 61694.33000344 -60072.62685541
entropy T*S EENTRO = 0.00149484
eigenvalues EBANDS = -2466.97793501
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.53130353 eV
energy without entropy = -417.53279837 energy(sigma->0) = -417.53180181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11781
total energy-change (2. order) :-0.6157673E-01 (-0.3572920E-03)
number of electron 674.0000009 magnetization 0.0347214
augmentation part 200.1812160 magnetization 0.0526128
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.271981 electrons x Angstroem
Tr[quadrupol] -14408.691465
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002164 eV
added-field ion interaction -7.214340 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26723E-01 rms(broyden)= 0.26722E-01
rms(prec ) = 0.29457E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1979
16.1713 4.2734 3.4339 3.4339 2.4994 2.1324 1.5840 1.0065 1.0065 0.9284
0.9284 0.9307 0.9307 0.6944 0.6944 0.6738 0.6041 0.5757 0.5757 0.4675
0.4675 0.4861 0.4140 0.1195 0.1195 0.3635 0.3418 0.3171 0.2913 0.2913
0.2736 0.2120 0.1728 0.1728 0.1754 0.1828 0.2501 0.2474 0.2446 0.2349
0.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.43572112
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400179.59508781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24473490
PAW double counting = 61690.69650995 -60068.93928633
entropy T*S EENTRO = 0.00117176
eigenvalues EBANDS = -2472.48392174
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59288026 eV
energy without entropy = -417.59405203 energy(sigma->0) = -417.59327085
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11594
total energy-change (2. order) :-0.3608804E-01 (-0.2388733E-03)
number of electron 674.0000009 magnetization -0.0532418
augmentation part 200.1827897 magnetization -0.0235523
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.268024 electrons x Angstroem
Tr[quadrupol] -14408.372000
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002102 eV
added-field ion interaction -7.109365 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27016E-01 rms(broyden)= 0.27015E-01
rms(prec ) = 0.31141E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2264
17.2306 4.6379 3.4877 3.4877 2.4314 2.2658 1.6570 1.0140 1.0140 1.0571
1.0571 0.9140 0.9140 0.7138 0.7138 0.6951 0.6484 0.5607 0.5393 0.5393
0.4732 0.4732 0.4671 0.3966 0.3577 0.1054 0.1184 0.3165 0.3103 0.2949
0.2102 0.1729 0.1729 0.1756 0.1829 0.1918 0.2733 0.2669 0.2348 0.2447
0.2447 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.54075926
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400173.48044492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20024313
PAW double counting = 61690.40599730 -60068.64667442
entropy T*S EENTRO = 0.00126473
eigenvalues EBANDS = -2478.69739126
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62896830 eV
energy without entropy = -417.63023303 energy(sigma->0) = -417.62938988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11388
total energy-change (2. order) :-0.3674008E-01 (-0.1446932E-03)
number of electron 674.0000009 magnetization -0.0482515
augmentation part 200.1830856 magnetization -0.0165847
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.266132 electrons x Angstroem
Tr[quadrupol] -14408.151611
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002072 eV
added-field ion interaction -7.059183 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26507E-01 rms(broyden)= 0.26507E-01
rms(prec ) = 0.30417E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2496
17.9153 5.0702 3.5013 3.5013 2.4138 2.4138 1.7138 1.0172 1.0172 1.4613
0.9210 0.9210 0.8780 0.8780 0.6907 0.6907 0.6926 0.5996 0.5529 0.5529
0.4865 0.4865 0.4440 0.4440 0.1130 0.1130 0.3762 0.3512 0.3169 0.2966
0.2966 0.1721 0.1721 0.1749 0.1827 0.1918 0.2103 0.2731 0.2560 0.2360
0.2478 0.2435 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.59097005
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400169.63070980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16403525
PAW double counting = 61691.14900828 -60069.39017837
entropy T*S EENTRO = 0.00116775
eigenvalues EBANDS = -2482.59727942
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66570838 eV
energy without entropy = -417.66687613 energy(sigma->0) = -417.66609763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11487
total energy-change (2. order) :-0.4957356E-01 (-0.1117482E-03)
number of electron 674.0000009 magnetization -0.0367297
augmentation part 200.1845926 magnetization -0.0185084
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.258969 electrons x Angstroem
Tr[quadrupol] -14407.889946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001962 eV
added-field ion interaction -6.869190 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21287E-01 rms(broyden)= 0.21287E-01
rms(prec ) = 0.25114E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2560
18.0528 5.6157 3.4721 3.4721 2.4384 2.4384 1.7097 1.7097 1.0189 1.0189
0.9246 0.9246 0.9260 0.9260 0.7016 0.7016 0.6914 0.5997 0.5672 0.5672
0.5337 0.5337 0.4265 0.4265 0.4098 0.1182 0.1182 0.3679 0.3450 0.3170
0.2950 0.2950 0.1715 0.1715 0.1748 0.1825 0.1918 0.2102 0.2725 0.2559
0.2360 0.2485 0.2434 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.78107337
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400165.13729065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12331212
PAW double counting = 61692.90635782 -60071.15148680
entropy T*S EENTRO = 0.00116210
eigenvalues EBANDS = -2487.28568778
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71528195 eV
energy without entropy = -417.71644405 energy(sigma->0) = -417.71566931
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10955
total energy-change (2. order) :-0.4281804E-01 (-0.5995442E-04)
number of electron 674.0000009 magnetization -0.0454709
augmentation part 200.1872476 magnetization -0.0333035
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.253565 electrons x Angstroem
Tr[quadrupol] -14407.721698
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001881 eV
added-field ion interaction -6.725846 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14028E-01 rms(broyden)= 0.14028E-01
rms(prec ) = 0.17326E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1695
13.3729 5.7744 3.1375 3.1375 2.5077 2.1093 1.6126 1.0329 1.0329 1.2057
0.9981 0.8382 0.8382 0.7146 0.5744 0.5744 0.5972 0.5972 0.4943 0.4943
0.4241 0.4241 0.1056 0.1056 0.3974 0.3598 0.1921 0.1824 0.1715 0.1715
0.1747 0.3159 0.3159 0.2919 0.2742 0.2582 0.2372 0.2436 0.2436 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.92449893
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400162.06239653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08665394
PAW double counting = 61694.47032520 -60072.72525690
entropy T*S EENTRO = 0.00119547
eigenvalues EBANDS = -2490.50039796
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75809998 eV
energy without entropy = -417.75929545 energy(sigma->0) = -417.75849847
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10817
total energy-change (2. order) :-0.3381261E-01 (-0.2639618E-04)
number of electron 674.0000009 magnetization 0.0015813
augmentation part 200.1898241 magnetization 0.0145684
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.250730 electrons x Angstroem
Tr[quadrupol] -14407.590208
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001839 eV
added-field ion interaction -7.398735 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11443E-01 rms(broyden)= 0.11443E-01
rms(prec ) = 0.12595E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2138
13.6002 7.9926 3.0624 3.0624 2.4454 2.2985 1.6456 1.0332 1.0332 1.1692
1.0978 0.8382 0.8382 0.7312 0.6263 0.6263 0.5807 0.5807 0.4914 0.4914
0.4632 0.4632 0.1021 0.1021 0.3958 0.3591 0.3420 0.1910 0.1707 0.1707
0.1749 0.1821 0.3189 0.2982 0.2885 0.2693 0.2576 0.2371 0.2437 0.2437
0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.25165148
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400160.23767552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.05480623
PAW double counting = 61695.18283704 -60073.44656870
entropy T*S EENTRO = 0.00123462
eigenvalues EBANDS = -2491.64547564
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79191260 eV
energy without entropy = -417.79314722 energy(sigma->0) = -417.79232414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10480
total energy-change (2. order) :-0.2012988E-01 (-0.2220507E-04)
number of electron 674.0000009 magnetization 0.0365332
augmentation part 200.1894903 magnetization 0.0363273
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.248534 electrons x Angstroem
Tr[quadrupol] -14407.486008
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001807 eV
added-field ion interaction -7.333918 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11289E-01 rms(broyden)= 0.11289E-01
rms(prec ) = 0.12303E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2152
13.5827 8.5361 2.9812 2.9812 2.5668 2.2641 1.7497 1.0350 1.0350 1.2157
1.2157 0.8406 0.8406 0.8850 0.6209 0.6209 0.6344 0.6344 0.4969 0.4969
0.4863 0.4863 0.1022 0.1022 0.3793 0.3793 0.3539 0.3188 0.1707 0.1707
0.1749 0.1823 0.1919 0.2068 0.2997 0.2920 0.2719 0.2596 0.2481 0.2418
0.2432 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.31650021
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400158.56164156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03741292
PAW double counting = 61696.30304762 -60074.56824601
entropy T*S EENTRO = 0.00122626
eigenvalues EBANDS = -2493.38761979
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81204248 eV
energy without entropy = -417.81326874 energy(sigma->0) = -417.81245123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9047
total energy-change (2. order) :-0.4986744E-02 (-0.7587577E-05)
number of electron 674.0000009 magnetization 0.0547291
augmentation part 200.1901588 magnetization 0.0452679
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.244758 electrons x Angstroem
Tr[quadrupol] -14406.987954
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001753 eV
added-field ion interaction -15.985687 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11206E-01 rms(broyden)= 0.11206E-01
rms(prec ) = 0.11951E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2316
13.8867 9.5756 2.9054 2.9054 2.5521 2.3047 1.8138 1.0414 1.0414 1.2504
1.2504 0.8465 0.8465 0.9135 0.6550 0.6550 0.6630 0.5726 0.5726 0.5866
0.4857 0.4354 0.4354 0.0912 0.0912 0.3794 0.3794 0.3433 0.1699 0.1699
0.1749 0.1830 0.1856 0.1960 0.3175 0.2978 0.2851 0.2705 0.2566 0.2385
0.2437 0.2437 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.66478568
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400157.94590975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03305718
PAW double counting = 61695.89984853 -60074.16204854
entropy T*S EENTRO = 0.00123349
eigenvalues EBANDS = -2485.35527370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81702922 eV
energy without entropy = -417.81826272 energy(sigma->0) = -417.81744039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7725
total energy-change (2. order) :-0.1789813E-02 (-0.3134710E-05)
number of electron 674.0000009 magnetization 0.0335451
augmentation part 200.1898655 magnetization 0.0191320
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.245106 electrons x Angstroem
Tr[quadrupol] -14406.775625
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001758 eV
added-field ion interaction -19.664907 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99639E-02 rms(broyden)= 0.99639E-02
rms(prec ) = 0.10707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2519
14.5272 9.8420 3.0054 3.0054 2.5692 2.4452 1.7922 1.0498 1.0498 1.4838
1.1694 0.8392 0.8392 0.8733 0.7466 0.7466 0.6279 0.6279 0.6527 0.5580
0.4795 0.4795 0.5043 0.0901 0.0901 0.3894 0.3894 0.3836 0.3440 0.1705
0.1705 0.1752 0.1928 0.1842 0.1870 0.3177 0.3004 0.2809 0.2714 0.2575
0.2385 0.2478 0.2437 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.98556118
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400157.60492013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03342218
PAW double counting = 61695.81564804 -60074.07513150
entropy T*S EENTRO = 0.00120974
eigenvalues EBANDS = -2482.02188642
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81881904 eV
energy without entropy = -417.82002877 energy(sigma->0) = -417.81922228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7178
total energy-change (2. order) :-0.1407193E-02 (-0.2554207E-05)
number of electron 674.0000009 magnetization 0.0250866
augmentation part 200.1906518 magnetization 0.0145367
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.244581 electrons x Angstroem
Tr[quadrupol] -14407.073958
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001750 eV
added-field ion interaction -13.784909 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86513E-02 rms(broyden)= 0.86512E-02
rms(prec ) = 0.93072E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0675
9.8237 7.1839 2.3474 2.0191 2.0191 1.4492 1.4492 1.5638 1.0765 1.0765
1.1944 1.1944 0.6173 0.6173 0.7274 0.7274 0.6239 0.6071 0.6071 0.5107
0.5107 0.0786 0.0786 0.4580 0.3943 0.3649 0.3386 0.1707 0.1766 0.1772
0.1842 0.1889 0.3045 0.3045 0.2731 0.2731 0.2559 0.2397 0.2453 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.86556676
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400157.34004729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03346145
PAW double counting = 61695.40610843 -60073.66454948
entropy T*S EENTRO = 0.00121716
eigenvalues EBANDS = -2488.16926114
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82022623 eV
energy without entropy = -417.82144339 energy(sigma->0) = -417.82063195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6748
total energy-change (2. order) :-0.8045194E-03 (-0.1638743E-05)
number of electron 674.0000009 magnetization 0.0144381
augmentation part 200.1909089 magnetization 0.0056374
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.244736 electrons x Angstroem
Tr[quadrupol] -14407.177712
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001752 eV
added-field ion interaction -11.603054 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76404E-02 rms(broyden)= 0.76403E-02
rms(prec ) = 0.84241E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0593
10.0700 7.0634 2.4236 1.9755 1.9755 1.5118 1.5118 1.0716 1.0716 1.5426
1.3260 1.1513 0.6317 0.6317 0.7310 0.7310 0.6450 0.6119 0.6119 0.5258
0.5258 0.0818 0.0818 0.4538 0.4056 0.3853 0.3405 0.1708 0.1769 0.1769
0.1842 0.1870 0.3213 0.3001 0.2756 0.2756 0.2401 0.2506 0.2453 0.2636
0.2745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.04741924
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400157.07566574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03417944
PAW double counting = 61695.33243279 -60073.59075891
entropy T*S EENTRO = 0.00122020
eigenvalues EBANDS = -2490.61713565
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82103075 eV
energy without entropy = -417.82225094 energy(sigma->0) = -417.82143748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6361
total energy-change (2. order) :-0.3719946E-03 (-0.6140426E-06)
number of electron 674.0000009 magnetization 0.0080289
augmentation part 200.1913270 magnetization 0.0016443
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.244985 electrons x Angstroem
Tr[quadrupol] -14407.248741
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001756 eV
added-field ion interaction -10.152975 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71245E-02 rms(broyden)= 0.71244E-02
rms(prec ) = 0.79620E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0660
10.0110 7.4247 2.3464 2.3464 1.7101 1.7101 1.7986 1.0530 1.0530 1.4496
1.4496 1.1461 0.8007 0.8007 0.6309 0.6309 0.6480 0.6185 0.6185 0.5524
0.5524 0.0825 0.0825 0.4691 0.4691 0.3901 0.1694 0.1749 0.1749 0.1810
0.1906 0.2005 0.3498 0.3324 0.3001 0.3001 0.2757 0.2757 0.2641 0.2508
0.2410 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.49749466
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400156.91516348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03407923
PAW double counting = 61695.20302479 -60073.46165746
entropy T*S EENTRO = 0.00120723
eigenvalues EBANDS = -2492.22766559
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82140274 eV
energy without entropy = -417.82260997 energy(sigma->0) = -417.82180515
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6244
total energy-change (2. order) :-0.3558958E-03 (-0.8648713E-06)
number of electron 674.0000009 magnetization 0.0139986
augmentation part 200.1917880 magnetization 0.0095393
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.244317 electrons x Angstroem
Tr[quadrupol] -14407.275748
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001746 eV
added-field ion interaction -9.396345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62503E-02 rms(broyden)= 0.62503E-02
rms(prec ) = 0.69710E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0796
9.8849 7.8637 2.0458 2.0458 2.3550 2.3550 1.0140 1.0140 1.5950 1.3622
1.3622 1.2399 1.0747 1.0747 0.6035 0.6035 0.6490 0.6490 0.6184 0.6184
0.5620 0.5057 0.5057 0.0733 0.0952 0.3859 0.3836 0.3501 0.3277 0.1694
0.1694 0.1761 0.1761 0.1841 0.1924 0.3058 0.3058 0.2722 0.2739 0.2461
0.2461 0.2407 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.25413459
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400156.63720629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03470414
PAW double counting = 61695.21616686 -60073.47567320
entropy T*S EENTRO = 0.00121956
eigenvalues EBANDS = -2493.26238219
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82175864 eV
energy without entropy = -417.82297820 energy(sigma->0) = -417.82216516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6822
total energy-change (2. order) :-0.3643208E-03 (-0.1660228E-05)
number of electron 674.0000009 magnetization 0.0021961
augmentation part 200.1922729 magnetization -0.0026739
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.242203 electrons x Angstroem
Tr[quadrupol] -14407.215863
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001716 eV
added-field ion interaction -10.037699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52357E-02 rms(broyden)= 0.52356E-02
rms(prec ) = 0.57762E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0873
9.8908 7.9062 2.1768 2.1768 2.4337 2.4337 1.4443 1.4443 1.4845 1.4845
1.0034 1.0034 1.0651 1.0651 0.6118 0.6118 0.7275 0.7275 0.6558 0.5728
0.5728 0.5613 0.5613 0.4618 0.0779 0.0779 0.3945 0.3602 0.3412 0.1684
0.1875 0.1831 0.1726 0.1759 0.1759 0.3162 0.3107 0.2964 0.2739 0.2668
0.2406 0.2492 0.2492 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.61281032
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400156.13165879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03578767
PAW double counting = 61695.41547325 -60073.67621079
entropy T*S EENTRO = 0.00122788
eigenvalues EBANDS = -2493.12683038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82212296 eV
energy without entropy = -417.82335084 energy(sigma->0) = -417.82253225
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6474
total energy-change (2. order) :-0.1384481E-03 (-0.8429573E-06)
number of electron 674.0000009 magnetization 0.0088445
augmentation part 200.1926937 magnetization 0.0067382
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.240826 electrons x Angstroem
Tr[quadrupol] -14407.164438
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001697 eV
added-field ion interaction -10.699159 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45959E-02 rms(broyden)= 0.45958E-02
rms(prec ) = 0.51037E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1363
9.3756 8.1116 3.2253 3.2253 2.1566 2.1566 1.5093 1.5093 1.0096 1.0096
1.1500 0.9298 0.5599 0.5599 0.7392 0.7392 0.5673 0.5673 0.5912 0.5166
0.5166 0.0761 0.0761 0.4254 0.3969 0.3485 0.1704 0.1704 0.1753 0.1882
0.3303 0.2226 0.2958 0.2958 0.2677 0.2663 0.2480 0.2375 0.2410 0.2955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.95136990
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400155.73721867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03614298
PAW double counting = 61695.44452137 -60073.70573169
entropy T*S EENTRO = 0.00123126
eigenvalues EBANDS = -2492.85985443
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82226141 eV
energy without entropy = -417.82349267 energy(sigma->0) = -417.82267183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6166
total energy-change (2. order) :-0.5060362E-04 (-0.9893934E-06)
number of electron 674.0000009 magnetization 0.0056933
augmentation part 200.1928904 magnetization 0.0024116
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.238624 electrons x Angstroem
Tr[quadrupol] -14407.064006
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001666 eV
added-field ion interaction -12.025231 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39903E-02 rms(broyden)= 0.39901E-02
rms(prec ) = 0.44605E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1585
9.9762 8.1387 4.0514 3.1203 2.1764 2.1764 1.7483 1.4258 1.0128 1.0128
1.1532 0.9066 0.7965 0.7639 0.5537 0.5537 0.6113 0.5684 0.5684 0.5164
0.5164 0.0551 0.4794 0.0921 0.4016 0.3801 0.1706 0.1706 0.1753 0.1908
0.3486 0.2197 0.3245 0.2924 0.2924 0.2984 0.2681 0.2663 0.2477 0.2370
0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.62532820
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400155.14249839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03687459
PAW double counting = 61695.62277356 -60073.88367786
entropy T*S EENTRO = 0.00122483
eigenvalues EBANDS = -2492.12961482
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82231201 eV
energy without entropy = -417.82353684 energy(sigma->0) = -417.82272029
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5291
total energy-change (2. order) : 0.2203823E-04 (-0.4483114E-06)
number of electron 674.0000009 magnetization -0.0041270
augmentation part 200.1931318 magnetization -0.0068565
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.237357 electrons x Angstroem
Tr[quadrupol] -14406.975482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001648 eV
added-field ion interaction -13.377781 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37446E-02 rms(broyden)= 0.37445E-02
rms(prec ) = 0.42250E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1813
9.9772 8.4350 5.3114 2.8702 2.2446 2.2446 1.7432 1.0114 1.0114 1.4089
1.1745 0.9833 0.8589 0.5608 0.5608 0.7548 0.0200 0.6766 0.5482 0.5482
0.5842 0.5842 0.4938 0.1112 0.4176 0.4060 0.1704 0.1704 0.1753 0.1993
0.3489 0.2149 0.3253 0.3253 0.2376 0.2408 0.2476 0.3040 0.2660 0.2681
0.2919 0.2861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.27279579
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400154.76126228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03706222
PAW double counting = 61695.63522189 -60073.89598126
entropy T*S EENTRO = 0.00121981
eigenvalues EBANDS = -2491.15862402
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82228997 eV
energy without entropy = -417.82350978 energy(sigma->0) = -417.82269657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5917
total energy-change (2. order) : 0.1043324E-04 (-0.4816675E-06)
number of electron 674.0000009 magnetization -0.0057868
augmentation part 200.1934966 magnetization -0.0063180
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.235925 electrons x Angstroem
Tr[quadrupol] -14406.891057
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001628 eV
added-field ion interaction -14.704901 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33640E-02 rms(broyden)= 0.33639E-02
rms(prec ) = 0.38097E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2125
9.8977 8.3156 6.8805 2.9683 2.3563 2.1507 1.9176 1.0197 1.0197 1.3461
1.3461 1.0199 0.9569 0.5743 0.5743 0.7545 0.6910 0.6910 0.0315 0.5919
0.5919 0.5854 0.5173 0.1009 0.4228 0.4180 0.3720 0.1705 0.1705 0.1753
0.1898 0.3478 0.3255 0.2276 0.3074 0.2365 0.2417 0.2473 0.2927 0.2822
0.2822 0.2640 0.2660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.94569615
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400154.39297898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03734946
PAW double counting = 61695.59815020 -60073.85913034
entropy T*S EENTRO = 0.00122189
eigenvalues EBANDS = -2490.19986581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82227954 eV
energy without entropy = -417.82350143 energy(sigma->0) = -417.82268684
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5461
total energy-change (2. order) : 0.3441371E-04 (-0.6087653E-06)
number of electron 674.0000009 magnetization -0.0035604
augmentation part 200.1938514 magnetization -0.0035627
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.233830 electrons x Angstroem
Tr[quadrupol] -14406.765450
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001600 eV
added-field ion interaction -16.667272 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28739E-02 rms(broyden)= 0.28737E-02
rms(prec ) = 0.32541E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2204
9.7361 7.9948 7.9948 3.1803 2.3059 2.1897 1.9714 1.0193 1.0193 1.3424
1.3424 1.0883 0.9834 0.5873 0.5873 0.7967 0.7231 0.7231 0.0254 0.5898
0.5755 0.5755 0.5108 0.5108 0.0997 0.4264 0.4145 0.1695 0.1710 0.1753
0.1913 0.3630 0.3483 0.3254 0.2271 0.2953 0.2889 0.2889 0.2375 0.2469
0.2424 0.2775 0.2650 0.2693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.98335363
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400153.89097697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03791360
PAW double counting = 61695.63139973 -60073.89264006
entropy T*S EENTRO = 0.00122013
eigenvalues EBANDS = -2488.73979307
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82224513 eV
energy without entropy = -417.82346526 energy(sigma->0) = -417.82265184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4718
total energy-change (2. order) : 0.9331088E-05 (-0.3222088E-06)
number of electron 674.0000009 magnetization -0.0035604
augmentation part 200.1938514 magnetization -0.0035627
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.232345 electrons x Angstroem
Tr[quadrupol] -14406.717019
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001579 eV
added-field ion interaction -17.254626 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.39602004
Ewald energy TEWEN = 350210.09664457
-Hartree energ DENC = -400153.54005553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03832517
PAW double counting = 61695.68567267 -60073.94701075
entropy T*S EENTRO = 0.00122289
eigenvalues EBANDS = -2488.50368817
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82223579 eV
energy without entropy = -417.82345869 energy(sigma->0) = -417.82264342
--------------------------------------------------------------------------------------------------------
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 -73.7729 2 -73.7664 3 -73.7790 4 -73.7589 5 -73.7798
6 -73.7513 7 -73.7697 8 -73.7768 9 -73.7480 10 -73.7662
11 -73.7619 12 -73.7651 13 -73.7531 14 -73.7531 15 -73.7695
16 -73.7620 17 -74.2830 18 -74.2843 19 -74.2921 20 -74.2794
21 -74.2770 22 -74.2842 23 -74.2825 24 -74.2685 25 -74.2887
26 -74.2945 27 -74.2758 28 -74.2643 29 -74.2949 30 -74.2838
31 -74.2579 32 -74.2923 33 -74.2987 34 -74.2620 35 -74.3071
36 -74.2816 37 -74.2648 38 -74.2789 39 -74.2779 40 -74.2725
41 -74.2855 42 -74.2950 43 -74.2974 44 -74.2773 45 -74.2781
46 -74.2832 47 -74.2841 48 -74.2698 49 -73.9409 50 -73.7335
51 -73.9303 52 -73.7466 53 -73.7763 54 -73.7891 55 -73.7765
56 -73.7942 57 -73.7445 58 -73.7666 59 -73.7795 60 -73.7802
61 -73.8018 62 -73.7665 63 -73.8049 64 -73.7934 65 -40.8341
66 -40.5779 67 -39.9655 68 -40.2604 69 -77.4281 70 -76.7956
71 -76.7211 72 -76.7590 73 -94.9873
E-fermi : -0.1220 XC(G=0): -5.1598 alpha+bet : -5.4094
Fermi energy: -0.1220267142
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5478 1.00000
2 -21.9071 1.00000
3 -21.2287 1.00000
4 -21.1133 1.00000
5 -10.6373 1.00000
6 -9.7065 1.00000
7 -9.5681 1.00000
8 -9.0694 1.00000
9 -8.3550 1.00000
10 -7.8763 1.00000
11 -7.8705 1.00000
12 -7.8662 1.00000
13 -7.8642 1.00000
14 -7.8606 1.00000
15 -7.8564 1.00000
16 -7.2885 1.00000
17 -7.2213 1.00000
18 -7.1865 1.00000
19 -6.9400 1.00000
20 -6.9376 1.00000
21 -6.9346 1.00000
22 -6.8024 1.00000
23 -6.7967 1.00000
24 -6.7963 1.00000
25 -6.7923 1.00000
26 -6.7900 1.00000
27 -6.7855 1.00000
28 -6.7778 1.00000
29 -6.7758 1.00000
30 -6.7741 1.00000
31 -6.7685 1.00000
32 -6.7600 1.00000
33 -6.4830 1.00000
34 -6.3344 1.00000
35 -6.3302 1.00000
36 -6.3245 1.00000
37 -6.0489 1.00000
38 -6.0423 1.00000
39 -6.0373 1.00000
40 -6.0344 1.00000
41 -6.0326 1.00000
42 -6.0277 1.00000
43 -6.0273 1.00000
44 -6.0269 1.00000
45 -6.0210 1.00000
46 -6.0175 1.00000
47 -6.0167 1.00000
48 -6.0153 1.00000
49 -6.0116 1.00000
50 -6.0100 1.00000
51 -6.0079 1.00000
52 -5.9383 1.00000
53 -5.9341 1.00000
54 -5.9324 1.00000
55 -5.8743 1.00000
56 -5.8678 1.00000
57 -5.8619 1.00000
58 -5.8561 1.00000
59 -5.8560 1.00000
60 -5.8510 1.00000
61 -5.7026 1.00000
62 -5.6926 1.00000
63 -5.6797 1.00000
64 -5.6759 1.00000
65 -5.6730 1.00000
66 -5.6691 1.00000
67 -5.5553 1.00000
68 -5.5479 1.00000
69 -5.5425 1.00000
70 -5.5388 1.00000
71 -5.5360 1.00000
72 -5.5333 1.00000
73 -5.4102 1.00000
74 -5.2116 1.00000
75 -5.1976 1.00000
76 -5.1969 1.00000
77 -5.1921 1.00000
78 -5.1912 1.00000
79 -5.1856 1.00000
80 -5.1264 1.00000
81 -5.1043 1.00000
82 -5.1009 1.00000
83 -5.0735 1.00000
84 -5.0348 1.00000
85 -5.0323 1.00000
86 -5.0308 1.00000
87 -5.0250 1.00000
88 -5.0019 1.00000
89 -4.9983 1.00000
90 -4.9979 1.00000
91 -4.9914 1.00000
92 -4.9897 1.00000
93 -4.9849 1.00000
94 -4.9801 1.00000
95 -4.7725 1.00000
96 -4.6236 1.00000
97 -4.5900 1.00000
98 -4.5869 1.00000
99 -4.5847 1.00000
100 -4.5720 1.00000
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102 -4.5419 1.00000
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104 -4.5338 1.00000
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106 -4.5265 1.00000
107 -4.5203 1.00000
108 -4.5179 1.00000
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110 -4.5156 1.00000
111 -4.5078 1.00000
112 -4.5002 1.00000
113 -4.4650 1.00000
114 -4.4004 1.00000
115 -4.3918 1.00000
116 -4.3897 1.00000
117 -4.3823 1.00000
118 -4.3818 1.00000
119 -4.3298 1.00000
120 -4.2550 1.00000
121 -4.1176 1.00000
122 -4.1126 1.00000
123 -4.1057 1.00000
124 -4.1020 1.00000
125 -4.0961 1.00000
126 -4.0913 1.00000
127 -4.0867 1.00000
128 -4.0832 1.00000
129 -4.0513 1.00000
130 -4.0278 1.00000
131 -4.0220 1.00000
132 -4.0189 1.00000
133 -4.0026 1.00000
134 -3.9772 1.00000
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136 -3.9455 1.00000
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138 -3.9330 1.00000
139 -3.9304 1.00000
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145 -3.7964 1.00000
146 -3.7800 1.00000
147 -3.7750 1.00000
148 -3.7732 1.00000
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150 -3.6631 1.00000
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152 -3.5765 1.00000
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155 -3.5643 1.00000
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157 -3.5462 1.00000
158 -3.4685 1.00000
159 -3.4598 1.00000
160 -3.4552 1.00000
161 -3.3922 1.00000
162 -3.3317 1.00000
163 -3.3201 1.00000
164 -3.3155 1.00000
165 -3.3139 1.00000
166 -3.3105 1.00000
167 -3.2991 1.00000
168 -3.2437 1.00000
169 -3.2345 1.00000
170 -3.2160 1.00000
171 -3.2148 1.00000
172 -3.2071 1.00000
173 -3.2007 1.00000
174 -3.1981 1.00000
175 -3.1877 1.00000
176 -3.1608 1.00000
177 -3.1455 1.00000
178 -3.1380 1.00000
179 -3.1272 1.00000
180 -3.1221 1.00000
181 -3.1193 1.00000
182 -3.1172 1.00000
183 -3.1154 1.00000
184 -3.1135 1.00000
185 -3.1113 1.00000
186 -3.1089 1.00000
187 -3.1071 1.00000
188 -3.1017 1.00000
189 -3.0932 1.00000
190 -3.0884 1.00000
191 -3.0853 1.00000
192 -3.0829 1.00000
193 -3.0752 1.00000
194 -3.0700 1.00000
195 -3.0664 1.00000
196 -2.9884 1.00000
197 -2.9849 1.00000
198 -2.9807 1.00000
199 -2.9741 1.00000
200 -2.9717 1.00000
201 -2.9663 1.00000
202 -2.9408 1.00000
203 -2.9282 1.00000
204 -2.9234 1.00000
205 -2.9043 1.00000
206 -2.8955 1.00000
207 -2.8880 1.00000
208 -2.8535 1.00000
209 -2.8205 1.00000
210 -2.8182 1.00000
211 -2.8145 1.00000
212 -2.8010 1.00000
213 -2.7988 1.00000
214 -2.7872 1.00000
215 -2.7817 1.00000
216 -2.7746 1.00000
217 -2.7047 1.00000
218 -2.6582 1.00000
219 -2.4078 1.00000
220 -2.4055 1.00000
221 -2.4019 1.00000
222 -2.3975 1.00000
223 -2.3912 1.00000
224 -2.3889 1.00000
225 -2.3526 1.00000
226 -2.3504 1.00000
227 -2.3456 1.00000
228 -2.3420 1.00000
229 -2.3408 1.00000
230 -2.3326 1.00000
231 -2.2842 1.00000
232 -2.2789 1.00000
233 -2.2742 1.00000
234 -2.2238 1.00000
235 -2.2133 1.00000
236 -2.2023 1.00000
237 -2.1393 1.00000
238 -2.1376 1.00000
239 -2.1336 1.00000
240 -2.1268 1.00000
241 -2.1240 1.00000
242 -2.1118 1.00000
243 -2.0623 1.00000
244 -2.0597 1.00000
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spin component 2
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-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
-0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000
0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
------------------------ 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) -37.62013
E6 (eV) : -19.8860
E8 (eV) : -17.7341
% 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 385932.32991385148.78260************ -293.16772 110.03512 158.04373
Hartree396149.43826395515.10411************ -154.28134 97.70999 167.10397
E(xc) -2989.94994 -2990.45407 -3009.92442 -0.53406 0.04141 -0.15021
Local ************************800194.50229 423.90533 -203.08967 -326.21650
n-local 305.65976 306.42977 239.23303 -0.54003 -0.80307 -0.32869
augment 3335.96961 3335.80318 3452.65013 0.84629 -0.48494 -0.15163
Kinetic 9845.41100 9849.55258 10183.74607 23.24557 -4.07580 1.75492
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.59831 -39.53305 -26.57997 0.00911 -0.01122 -0.03645
-------------------------------------------------------------------------------------
Total -68.09619 -67.90878 -3.37721 -0.51684 -0.67818 0.01914
in kB -35.27771 -35.18062 -1.74959 -0.26775 -0.35133 0.00992
external pressure = -24.07 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
-----------------------------------------------------------------------------------------------
-.141E+01 0.919E+00 0.286E+04 0.140E+01 -.892E+00 -.286E+04 0.853E-02 -.284E-01 -.978E+00 -.114E-02 0.112E-02 0.152E-01
-.227E+00 -.177E+01 0.287E+04 0.227E+00 0.177E+01 -.286E+04 0.227E-02 -.495E-02 -.990E+00 -.351E-03 -.116E-02 0.153E-01
-.177E+00 0.180E+00 0.286E+04 0.177E+00 -.160E+00 -.286E+04 -.252E-02 -.250E-01 -.103E+01 0.310E-03 0.119E-02 0.154E-01
-.562E+00 -.188E+01 0.287E+04 0.545E+00 0.188E+01 -.287E+04 0.155E-01 -.173E-02 -.107E+01 0.126E-02 -.165E-02 0.154E-01
-.127E+01 0.515E+00 0.286E+04 0.126E+01 -.541E+00 -.286E+04 0.958E-02 0.250E-01 -.102E+01 -.302E-03 0.109E-02 0.144E-01
-.295E+01 -.151E+01 0.286E+04 0.286E+01 0.146E+01 -.286E+04 0.889E-01 0.452E-01 -.105E+01 0.140E-03 -.678E-03 0.144E-01
-.151E+01 0.343E+00 0.287E+04 0.151E+01 -.369E+00 -.287E+04 0.361E-02 0.217E-01 -.105E+01 -.525E-03 0.181E-02 0.150E-01
-.140E+00 -.118E+01 0.286E+04 0.126E+00 0.119E+01 -.286E+04 0.119E-01 -.129E-01 -.102E+01 0.744E-03 -.165E-02 0.145E-01
-.413E-01 0.527E+00 0.287E+04 0.209E-01 -.489E+00 -.287E+04 0.213E-01 -.393E-01 -.105E+01 0.296E-03 -.110E-02 0.148E-01
0.480E+00 0.234E+01 0.286E+04 -.481E+00 -.227E+01 -.286E+04 0.306E-02 -.655E-01 -.102E+01 -.208E-03 0.736E-03 0.149E-01
0.534E+00 -.124E+00 0.286E+04 -.525E+00 0.131E+00 -.286E+04 -.784E-02 -.720E-02 -.103E+01 -.122E-02 -.697E-03 0.150E-01
0.979E+00 0.125E+01 0.287E+04 -.101E+01 -.121E+01 -.287E+04 0.260E-01 -.479E-01 -.106E+01 0.103E-02 0.918E-03 0.151E-01
0.103E+01 -.508E+00 0.286E+04 -.984E+00 0.456E+00 -.286E+04 -.431E-01 0.508E-01 -.104E+01 -.593E-03 -.240E-03 0.142E-01
0.129E+01 0.650E+00 0.287E+04 -.129E+01 -.678E+00 -.287E+04 -.475E-02 0.259E-01 -.101E+01 0.475E-03 0.112E-02 0.148E-01
0.189E+01 -.555E+00 0.286E+04 -.185E+01 0.526E+00 -.286E+04 -.409E-01 0.299E-01 -.101E+01 -.285E-03 -.125E-02 0.143E-01
0.140E+01 0.106E+01 0.286E+04 -.141E+01 -.106E+01 -.286E+04 0.160E-01 -.246E-02 -.951E+00 0.343E-03 0.425E-03 0.139E-01
0.362E+00 -.156E+01 0.106E+04 -.364E+00 0.154E+01 -.106E+04 0.764E-02 0.232E-01 -.361E+00 -.570E-03 0.246E-03 -.940E-02
-.191E+01 0.160E+00 0.106E+04 0.193E+01 -.152E+00 -.106E+04 -.215E-01 -.624E-02 -.374E+00 -.636E-03 0.176E-02 -.993E-02
-.239E+01 -.242E+01 0.105E+04 0.241E+01 0.242E+01 -.105E+04 -.156E-01 -.426E-02 -.415E+00 -.627E-03 0.452E-03 -.108E-01
0.438E+01 0.763E-01 0.105E+04 -.437E+01 -.958E-01 -.105E+04 -.818E-02 0.269E-01 -.399E+00 -.612E-03 0.157E-02 -.967E-02
-.235E+00 0.178E+01 0.106E+04 0.224E+00 -.176E+01 -.106E+04 0.149E-01 -.859E-02 -.354E+00 -.957E-03 -.146E-02 -.991E-02
0.408E+01 0.469E+01 0.104E+04 -.402E+01 -.464E+01 -.104E+04 -.567E-01 -.462E-01 -.496E+00 -.508E-04 -.162E-02 -.100E-01
0.458E+00 -.113E+01 0.106E+04 -.429E+00 0.118E+01 -.106E+04 -.305E-01 -.377E-01 -.337E+00 0.500E-03 -.192E-02 -.981E-02
0.844E+00 0.148E+01 0.104E+04 -.713E+00 -.141E+01 -.104E+04 -.133E+00 -.571E-01 -.485E+00 0.236E-03 -.596E-03 -.945E-02
-.390E+01 -.416E+00 0.107E+04 0.390E+01 0.422E+00 -.107E+04 -.248E-02 -.159E-02 -.336E+00 0.280E-03 0.202E-02 -.103E-01
-.579E+00 -.526E+01 0.107E+04 0.583E+00 0.521E+01 -.107E+04 -.391E-02 0.557E-01 -.418E+00 0.841E-03 0.351E-03 -.101E-01
0.168E+01 -.735E+00 0.107E+04 -.171E+01 0.712E+00 -.107E+04 0.287E-01 0.276E-01 -.302E+00 0.958E-03 0.188E-02 -.101E-01
0.239E+01 -.362E+01 0.107E+04 -.242E+01 0.356E+01 -.107E+04 0.362E-01 0.585E-01 -.346E+00 0.361E-03 0.416E-03 -.919E-02
-.342E+01 0.269E+01 0.106E+04 0.338E+01 -.267E+01 -.106E+04 0.349E-01 -.160E-01 -.462E+00 -.261E-03 0.782E-03 -.985E-02
0.130E-01 0.121E+01 0.106E+04 -.373E-01 -.120E+01 -.106E+04 0.276E-01 -.106E-01 -.388E+00 -.633E-03 -.157E-02 -.934E-02
-.982E+00 0.501E+01 0.106E+04 0.907E+00 -.502E+01 -.106E+04 0.806E-01 0.154E-01 -.338E+00 0.659E-04 -.298E-03 -.101E-01
-.300E+00 -.189E+01 0.106E+04 0.310E+00 0.192E+01 -.106E+04 -.111E-01 -.277E-01 -.340E+00 0.110E-02 -.202E-02 -.932E-02
0.724E+01 0.159E+02 -.758E+03 -.732E+01 -.158E+02 0.758E+03 0.885E-01 -.814E-01 0.585E-01 -.234E-03 -.280E-03 -.321E-01
0.128E+02 -.989E+01 -.758E+03 -.128E+02 0.983E+01 0.758E+03 0.150E-02 0.660E-01 0.254E+00 -.760E-03 0.193E-02 -.318E-01
0.151E+02 0.102E+02 -.804E+03 -.148E+02 -.101E+02 0.804E+03 -.281E+00 -.148E+00 -.644E-01 -.369E-03 -.396E-03 -.314E-01
0.516E+01 -.530E+01 -.776E+03 -.517E+01 0.529E+01 0.776E+03 0.168E-01 0.151E-01 0.391E+00 0.492E-03 0.155E-02 -.321E-01
-.965E+00 0.152E+02 -.774E+03 0.997E+00 -.152E+02 0.774E+03 -.240E-01 -.158E-01 0.401E+00 -.476E-03 -.200E-02 -.321E-01
-.164E+01 -.239E+01 -.783E+03 0.166E+01 0.240E+01 0.782E+03 -.275E-01 -.255E-02 0.433E+00 0.782E-03 0.298E-03 -.329E-01
0.356E+01 0.100E+02 -.783E+03 -.358E+01 -.101E+02 0.782E+03 0.259E-01 0.533E-01 0.390E+00 -.539E-03 -.123E-02 -.323E-01
0.613E+01 -.645E+01 -.770E+03 -.608E+01 0.648E+01 0.770E+03 -.407E-01 -.145E-01 0.488E+00 -.186E-03 -.612E-03 -.312E-01
-.128E+02 -.868E+01 -.765E+03 0.128E+02 0.864E+01 0.765E+03 0.101E-01 0.525E-01 0.356E+00 0.369E-03 0.133E-02 -.347E-01
-.140E+02 0.119E+02 -.741E+03 0.140E+02 -.120E+02 0.740E+03 0.176E-02 0.100E+00 0.394E+00 -.488E-03 0.271E-03 -.335E-01
-.558E+01 -.135E+02 -.726E+03 0.560E+01 0.135E+02 0.726E+03 -.292E-01 -.411E-01 0.305E+00 -.888E-04 0.139E-02 -.338E-01
-.538E+01 0.474E+01 -.774E+03 0.543E+01 -.481E+01 0.774E+03 -.498E-01 0.847E-01 0.477E+00 0.107E-02 0.245E-03 -.328E-01
-.639E+01 -.110E+02 -.771E+03 0.637E+01 0.110E+02 0.770E+03 0.278E-01 -.270E-01 0.452E+00 -.219E-03 0.735E-03 -.342E-01
0.788E+00 0.887E+00 -.784E+03 -.804E+00 -.845E+00 0.783E+03 0.826E-02 -.397E-01 0.407E+00 0.972E-03 -.107E-02 -.320E-01
0.172E+01 -.155E+02 -.753E+03 -.179E+01 0.156E+02 0.752E+03 0.670E-01 -.781E-01 0.552E+00 -.348E-03 -.188E-03 -.325E-01
-.322E+01 0.529E+01 -.780E+03 0.324E+01 -.528E+01 0.780E+03 -.187E-01 0.452E-02 0.370E+00 0.496E-04 -.203E-02 -.317E-01
-.172E+02 0.325E+02 -.237E+04 0.172E+02 -.328E+02 0.237E+04 -.858E-03 0.365E+00 0.264E+01 -.274E-02 -.102E-02 -.591E-01
0.141E+02 0.731E+02 -.258E+04 -.141E+02 -.735E+02 0.258E+04 -.136E-01 0.382E+00 0.979E+00 -.228E-02 -.298E-02 -.507E-01
0.644E+02 0.447E+02 -.248E+04 -.650E+02 -.451E+02 0.248E+04 0.599E+00 0.420E+00 0.239E+01 -.405E-02 -.313E-03 -.510E-01
-.268E+02 0.621E+02 -.259E+04 0.268E+02 -.623E+02 0.259E+04 -.547E-01 0.148E+00 0.587E+00 0.240E-03 -.540E-02 -.525E-01
0.127E+02 -.854E+02 -.249E+04 -.126E+02 0.859E+02 0.249E+04 -.889E-01 -.561E+00 0.841E+00 -.381E-02 0.299E-02 -.533E-01
0.576E+01 -.218E+02 -.262E+04 -.579E+01 0.219E+02 0.262E+04 0.217E-01 -.322E-01 0.852E+00 -.131E-02 -.116E-02 -.481E-01
0.455E+02 -.462E+02 -.258E+04 -.457E+02 0.464E+02 0.257E+04 0.175E+00 -.273E+00 0.756E+00 -.854E-03 0.171E-02 -.477E-01
0.343E+01 0.869E+01 -.263E+04 -.344E+01 -.873E+01 0.263E+04 0.124E-01 0.597E-01 0.928E+00 0.116E-02 -.185E-02 -.478E-01
0.251E+02 0.353E+02 -.263E+04 -.252E+02 -.356E+02 0.263E+04 0.680E-01 0.214E+00 0.104E+01 -.401E-03 -.850E-04 -.470E-01
0.258E+02 0.102E+02 -.261E+04 -.261E+02 -.102E+02 0.261E+04 0.228E+00 0.339E-01 0.104E+01 0.302E-02 -.220E-04 -.481E-01
-.125E+02 0.200E+02 -.263E+04 0.125E+02 -.200E+02 0.263E+04 -.622E-02 0.242E-01 0.899E+00 0.248E-02 -.243E-02 -.483E-01
-.632E+02 0.142E+02 -.255E+04 0.634E+02 -.142E+02 0.255E+04 -.279E+00 0.201E-01 0.617E+00 0.378E-02 -.863E-03 -.557E-01
-.725E+01 -.511E+01 -.263E+04 0.727E+01 0.512E+01 0.263E+04 -.179E-01 -.463E-02 0.924E+00 0.949E-03 0.195E-02 -.485E-01
-.435E+02 -.692E+02 -.254E+04 0.437E+02 0.693E+02 0.254E+04 -.179E+00 -.965E-01 0.276E+00 0.642E-03 0.422E-02 -.559E-01
-.181E+01 -.364E+02 -.262E+04 0.187E+01 0.364E+02 0.262E+04 -.605E-01 -.169E-01 0.895E+00 -.776E-03 0.255E-02 -.492E-01
-.170E+02 -.259E+02 -.262E+04 0.169E+02 0.259E+02 0.262E+04 0.125E-01 0.141E-01 0.924E+00 0.427E-02 0.266E-02 -.497E-01
-.616E+02 0.761E+02 -.290E+03 0.669E+02 -.823E+02 0.289E+03 -.527E+01 0.615E+01 0.855E+00 0.615E-03 -.206E-02 -.110E-01
-.497E+02 -.766E+02 -.282E+03 0.534E+02 0.828E+02 0.281E+03 -.384E+01 -.651E+01 0.156E+01 0.429E-03 0.175E-02 -.106E-01
-.465E+02 0.108E+02 -.308E+03 0.545E+02 -.118E+02 0.308E+03 -.790E+01 0.968E+00 -.385E+00 -.330E-02 -.112E-03 -.837E-02
0.314E+02 -.894E+02 -.311E+03 -.329E+02 0.972E+02 0.311E+03 0.153E+01 -.795E+01 0.496E-01 -.199E-02 0.433E-03 -.616E-02
0.123E+00 0.341E+02 -.176E+04 -.389E+02 -.359E+02 0.178E+04 0.390E+02 0.201E+01 -.115E+02 -.563E-02 -.122E-02 -.753E-01
0.151E+03 0.400E+02 -.187E+04 -.181E+03 -.727E+02 0.188E+04 0.297E+02 0.326E+02 -.584E+01 -.143E-01 -.240E-03 -.389E-01
-.306E+03 0.351E+02 -.145E+04 0.354E+03 -.361E+02 0.144E+04 -.486E+02 0.987E+00 0.956E+01 0.619E-01 0.170E-04 -.283E-01
0.153E+03 -.245E+03 -.146E+04 -.179E+03 0.287E+03 0.146E+04 0.269E+02 -.423E+02 0.127E+01 -.338E-01 0.543E-01 -.165E-01
0.834E+02 0.209E+03 -.152E+04 -.869E+02 -.215E+03 0.152E+04 0.376E+01 0.624E+01 -.240E+01 -.611E-02 -.990E-02 -.110E-01
-----------------------------------------------------------------------------------------------
-.354E+02 0.719E+01 0.864E+01 -.142E-12 0.853E-13 0.205E-10 0.354E+02 -.724E+01 -.717E+01 -.185E-02 0.429E-01 -.146E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.04267 6.38407 29.04936 0.003502 -0.000605 0.009718
9.65837 8.78209 29.04522 0.001939 -0.001304 0.015453
8.27451 6.38498 29.04940 -0.003086 -0.003502 -0.004248
6.88670 8.78510 29.04125 -0.000754 -0.000377 0.006927
12.43063 3.98195 0.00670 0.001575 -0.000736 0.013093
11.04448 1.58402 29.04899 0.002641 -0.001760 0.006993
9.65967 3.98173 29.04512 -0.000033 -0.002509 0.009262
2.73048 1.58467 0.00899 -0.001172 -0.002405 0.012843
15.20001 8.78573 29.04160 0.001178 -0.002423 0.007216
13.81351 6.38287 29.05179 0.002832 0.000891 0.007599
12.42959 8.78298 29.04447 0.000550 -0.001582 0.010912
5.49998 6.38452 29.04782 -0.000478 -0.003145 -0.001824
8.27400 1.58037 29.04745 -0.001899 -0.001236 0.007239
6.88644 3.98096 29.04660 0.000209 -0.000631 0.005535
5.49902 1.58069 0.00461 0.005517 -0.001168 0.011944
4.11251 3.98103 0.00614 0.003284 -0.000513 0.015835
12.43008 7.17897 2.29319 0.004589 0.004493 0.005294
11.04742 4.78087 2.29498 0.003620 0.003215 -0.000658
9.66087 7.18043 2.29832 0.000264 0.003610 -0.012163
13.82119 4.77785 2.31220 0.002901 0.009088 -0.003391
11.04397 9.58024 2.29446 0.002629 0.003168 0.005863
4.11872 2.38581 2.32055 0.002248 0.000334 -0.009045
8.27763 9.58355 2.29113 -0.000758 0.005618 0.004903
12.44552 2.38709 2.31182 -0.001599 0.003204 0.002409
8.27496 4.77880 2.28507 0.000556 0.005916 -0.007050
6.88900 7.18333 2.28504 0.000561 0.004053 -0.009941
5.50099 4.77931 2.29412 0.000390 0.006857 -0.001739
15.20118 7.17864 2.28602 0.005378 0.004738 -0.000680
9.66345 2.38136 2.29392 0.000595 0.001969 -0.007496
13.81621 9.58416 2.29214 0.002582 0.001185 -0.004160
6.88183 2.38175 2.29390 0.004996 0.005836 -0.000732
16.59193 9.58917 2.28505 -0.000375 -0.001930 0.001838
5.49280 3.18406 4.57130 0.006878 0.005573 -0.014790
4.11826 5.58029 4.56250 -0.002335 0.010036 -0.006684
2.74833 3.18837 4.60930 -0.000337 0.003326 -0.010177
12.42877 5.57721 4.55994 0.003886 0.003784 -0.000227
6.88760 0.78122 4.55618 0.006963 0.004348 -0.012668
11.04841 7.97873 4.55487 0.000639 0.008682 -0.007462
4.11442 0.77415 4.56406 0.002593 0.011970 -0.000581
13.82087 7.98549 4.54359 0.001492 0.007404 -0.005088
9.66221 5.57199 4.55487 0.003611 0.015365 -0.023897
8.27850 3.17035 4.53767 -0.003898 0.017282 -0.007817
6.89569 5.58814 4.53222 -0.003570 -0.002031 -0.007194
11.05594 3.17361 4.55522 -0.004214 0.009013 -0.010845
8.27263 7.98542 4.54791 0.005535 0.005604 -0.018305
1.35057 0.78615 4.55738 -0.006551 0.002098 -0.009474
5.50078 7.99550 4.52995 0.005347 -0.004435 -0.003885
9.66468 0.78215 4.55531 -0.001391 0.006623 -0.013056
6.88880 3.97593 6.78054 -0.018138 0.017201 0.016097
5.49875 1.55879 6.85828 0.005946 0.016812 -0.011347
4.08618 3.99390 6.92530 0.010726 -0.005309 -0.036590
8.27705 1.56750 6.86291 -0.004798 0.027977 -0.025073
5.51246 6.41272 6.80859 0.000138 -0.001101 0.005468
15.20449 8.78509 6.85379 -0.002947 0.007803 -0.022135
13.80129 6.40165 6.84103 0.003468 0.002163 -0.003779
12.43017 8.77741 6.85715 0.005325 0.019175 -0.015127
2.72640 1.56438 6.87698 -0.012507 -0.003036 -0.012332
12.41231 3.97903 6.87293 -0.012737 0.012358 -0.011044
11.04682 1.57432 6.86314 -0.011821 0.012955 -0.014387
9.67178 3.97454 6.85015 -0.017246 0.017371 -0.021948
9.66086 8.77493 6.86104 -0.002383 0.005320 -0.018916
8.28987 6.38902 6.85020 -0.014548 -0.002422 -0.019967
6.89278 8.78200 6.85118 -0.005130 0.002584 -0.023218
11.04409 6.37845 6.86239 -0.012111 0.014313 -0.019429
7.78329 3.52714 9.21375 0.032708 -0.048662 -0.075773
7.64735 5.08221 9.11711 -0.164856 -0.276179 0.034748
5.31826 4.39732 9.30813 0.112089 -0.052507 0.083642
4.17909 5.45732 9.25359 -0.058032 -0.119615 -0.034129
7.13260 4.25466 9.31956 0.185587 0.179331 0.128412
4.33648 4.48748 9.26283 -0.123043 -0.074787 -0.100048
8.76393 4.27878 11.72767 -0.132381 0.002146 0.178927
6.60580 5.50811 11.97032 -0.058740 0.156017 0.118349
7.34016 4.26375 12.01841 0.236402 -0.052897 -0.045998
-----------------------------------------------------------------------------------
total drift: 0.000022 -0.001349 0.007568
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4423636209 eV
energy without entropy= -455.4435865124 energy(sigma->0) = -455.44277125
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.790
3 0.375 0.214 7.201 7.791
4 0.375 0.213 7.203 7.791
5 0.375 0.214 7.201 7.791
6 0.376 0.213 7.204 7.792
7 0.375 0.213 7.202 7.790
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 7.790
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 7.790
16 0.376 0.213 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 7.196 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 7.835
26 0.366 0.274 7.196 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 7.195 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 7.833
33 0.366 0.275 7.193 7.835
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 7.198 7.834
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 7.836
46 0.365 0.273 7.197 7.835
47 0.366 0.273 7.199 7.838
48 0.365 0.272 7.199 7.836
49 0.368 0.228 7.208 7.803
50 0.374 0.212 7.211 7.796
51 0.352 0.223 7.187 7.762
52 0.375 0.214 7.208 7.797
53 0.377 0.217 7.216 7.810
54 0.376 0.216 7.200 7.792
55 0.378 0.217 7.209 7.803
56 0.376 0.216 7.200 7.792
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 0.217 7.207 7.801
61 0.377 0.217 7.199 7.792
62 0.379 0.218 7.209 7.806
63 0.377 0.217 7.199 7.793
64 0.377 0.216 7.200 7.793
65 1.156 0.630 0.350 2.136
66 1.138 0.614 0.339 2.090
67 1.156 0.675 0.347 2.177
68 1.165 0.622 0.347 2.134
69 0.148 0.640 0.000 0.788
70 0.148 0.637 0.000 0.785
71 0.155 0.623 0.000 0.778
72 0.155 0.623 0.000 0.779
73 0.521 0.697 0.111 1.330
--------------------------------------------------
tot 29.41 21.37 462.31 513.09
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): 6858.810
User time (sec): 5444.245
System time (sec): 1414.565
Elapsed time (sec): 6876.660
Maximum memory used (kb): 220936.
Average memory used (kb): N/A
Minor page faults: 655372
Major page faults: 9
Voluntary context switches: 3827