iterations/neb0_image01_iter30_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 2024.09.19 18:57:34
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- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80
19 2.80
2 0.414 0.915 1.000- 3 2.77 1 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.80 21 2.80
19 2.80
3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.80 25 2.80
19 2.80
4 0.164 0.915 1.000- 12 2.77 2 2.77 6 2.77 3 2.77 9 2.77 8 2.77 32 2.80 23 2.80
26 2.80
5 0.914 0.415 0.000- 8 2.77 6 2.77 16 2.77 7 2.77 10 2.77 1 2.77 18 2.79 24 2.80
20 2.81
6 0.914 0.165 1.000- 13 2.77 7 2.77 9 2.77 5 2.77 4 2.77 8 2.77 32 2.80 29 2.80
24 2.82
7 0.664 0.415 1.000- 6 2.77 13 2.77 14 2.77 5 2.77 1 2.77 3 2.77 25 2.80 18 2.80
29 2.80
8 0.164 0.165 0.000- 5 2.77 16 2.77 6 2.77 15 2.77 4 2.77 2 2.77 23 2.79 24 2.80
22 2.81
9 0.914 0.915 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 12 2.77 10 2.77 32 2.80 30 2.80
28 2.80
10 0.914 0.665 1.000- 11 2.77 1 2.77 9 2.77 5 2.77 16 2.77 12 2.77 28 2.79 17 2.80
20 2.81
11 0.664 0.915 1.000- 10 2.77 15 2.77 1 2.77 9 2.77 13 2.77 2 2.77 21 2.80 30 2.80
17 2.80
12 0.164 0.665 0.000- 4 2.77 3 2.77 9 2.77 14 2.77 10 2.77 16 2.77 28 2.79 26 2.80
27 2.80
13 0.665 0.165 1.000- 9 2.77 6 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.80 29 2.80
31 2.81
14 0.414 0.415 0.000- 7 2.77 15 2.77 13 2.77 12 2.77 16 2.77 3 2.77 25 2.80 31 2.80
27 2.80
15 0.414 0.165 0.000- 11 2.77 2 2.77 8 2.77 14 2.77 16 2.77 13 2.77 31 2.80 21 2.80
22 2.81
16 0.164 0.415 1.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.80 20 2.80
22 2.81
17 0.748 0.748 0.079- 40 2.76 38 2.76 18 2.77 36 2.77 19 2.77 28 2.77 21 2.77 20 2.77
30 2.78 10 2.80 1 2.80 11 2.80
18 0.748 0.498 0.079- 36 2.76 17 2.77 41 2.77 44 2.77 29 2.77 24 2.77 19 2.77 25 2.77
20 2.77 5 2.79 1 2.80 7 2.80
19 0.498 0.748 0.079- 45 2.76 38 2.76 41 2.77 26 2.77 17 2.77 21 2.77 25 2.77 18 2.77
23 2.77 3 2.80 1 2.80 2 2.80
20 0.998 0.498 0.079- 24 2.76 36 2.76 22 2.76 34 2.76 27 2.77 28 2.77 18 2.77 17 2.77
35 2.79 16 2.80 5 2.81 10 2.81
21 0.498 0.998 0.079- 39 2.77 23 2.77 37 2.77 38 2.77 19 2.77 31 2.77 30 2.77 17 2.77
22 2.78 15 2.80 2 2.80 11 2.80
22 0.248 0.249 0.079- 33 2.76 24 2.76 20 2.76 27 2.76 31 2.77 39 2.77 23 2.77 21 2.78
35 2.78 16 2.81 8 2.81 15 2.81
23 0.248 0.999 0.079- 46 2.77 39 2.77 21 2.77 24 2.77 32 2.77 45 2.77 19 2.77 22 2.77
26 2.77 8 2.79 2 2.80 4 2.80
24 0.998 0.249 0.079- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78
35 2.79 8 2.80 5 2.80 6 2.82
25 0.498 0.498 0.079- 43 2.76 42 2.77 41 2.77 26 2.77 19 2.77 31 2.77 29 2.77 18 2.77
27 2.77 14 2.80 3 2.80 7 2.80
26 0.248 0.748 0.079- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 28 2.77 32 2.77 23 2.77
27 2.77 12 2.80 3 2.80 4 2.80
27 0.248 0.498 0.079- 43 2.76 22 2.76 20 2.77 34 2.77 31 2.77 28 2.77 33 2.77 25 2.77
26 2.77 16 2.80 14 2.80 12 2.80
28 0.998 0.748 0.079- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 34 2.77 26 2.77 30 2.78
32 2.78 12 2.79 10 2.79 9 2.80
29 0.748 0.248 0.079- 42 2.75 44 2.76 32 2.77 48 2.77 18 2.77 30 2.77 25 2.77 31 2.78
24 2.78 6 2.80 13 2.80 7 2.80
30 0.748 0.998 0.079- 40 2.76 37 2.76 48 2.77 29 2.77 21 2.77 32 2.77 17 2.78 31 2.78
28 2.78 9 2.80 13 2.80 11 2.80
31 0.497 0.249 0.079- 42 2.76 22 2.77 27 2.77 37 2.77 21 2.77 25 2.77 33 2.77 30 2.78
29 2.78 15 2.80 14 2.80 13 2.81
32 0.998 0.999 0.079- 47 2.76 46 2.76 48 2.77 29 2.77 23 2.77 26 2.77 30 2.77 28 2.78
24 2.78 6 2.80 9 2.80 4 2.80
33 0.331 0.331 0.157- 35 2.75 49 2.75 22 2.76 34 2.77 27 2.77 39 2.77 31 2.77 37 2.78
43 2.78 42 2.78 50 2.80 51 2.83
34 0.082 0.581 0.157- 35 2.76 20 2.76 33 2.77 27 2.77 28 2.77 40 2.77 43 2.78 47 2.78
36 2.78 53 2.78 55 2.79 51 2.83
35 0.083 0.332 0.158- 33 2.75 34 2.76 39 2.77 36 2.77 22 2.78 58 2.78 57 2.78 46 2.79
44 2.79 20 2.79 24 2.79 51 2.80
36 0.831 0.581 0.157- 20 2.76 18 2.76 44 2.77 41 2.77 17 2.77 38 2.77 35 2.77 34 2.78
40 2.78 55 2.78 64 2.80 58 2.80
37 0.582 0.081 0.157- 30 2.76 42 2.76 31 2.77 21 2.77 40 2.77 48 2.77 38 2.77 39 2.78
33 2.78 50 2.79 56 2.80 52 2.81
38 0.582 0.831 0.157- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.80 64 2.80
39 0.332 0.081 0.157- 21 2.77 22 2.77 23 2.77 45 2.77 38 2.77 46 2.77 35 2.77 33 2.77
37 2.78 50 2.79 57 2.79 61 2.80
40 0.831 0.832 0.156- 28 2.76 30 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.77
36 2.78 55 2.79 56 2.80 54 2.80
41 0.582 0.581 0.157- 43 2.77 25 2.77 18 2.77 36 2.77 19 2.77 42 2.77 44 2.77 45 2.78
38 2.78 64 2.79 60 2.80 62 2.81
42 0.582 0.331 0.156- 49 2.75 29 2.75 31 2.76 48 2.76 37 2.76 25 2.77 41 2.77 44 2.77
43 2.78 33 2.78 60 2.81 52 2.82
43 0.332 0.582 0.156- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 49 2.77 34 2.78 47 2.78
42 2.78 33 2.78 53 2.78 62 2.82
44 0.832 0.331 0.157- 24 2.75 29 2.76 46 2.76 36 2.77 48 2.77 18 2.77 42 2.77 41 2.77
35 2.79 58 2.79 60 2.80 59 2.80
45 0.331 0.831 0.157- 19 2.76 26 2.76 43 2.77 39 2.77 47 2.77 23 2.77 46 2.77 38 2.78
41 2.78 63 2.79 61 2.80 62 2.82
46 0.081 0.082 0.157- 24 2.76 32 2.76 44 2.76 23 2.77 47 2.77 48 2.77 39 2.77 45 2.77
35 2.79 57 2.79 59 2.80 63 2.80
47 0.081 0.832 0.156- 32 2.76 26 2.76 28 2.76 48 2.76 40 2.77 46 2.77 45 2.77 53 2.77
34 2.78 43 2.78 54 2.80 63 2.81
48 0.831 0.081 0.157- 47 2.76 42 2.76 40 2.77 30 2.77 32 2.77 44 2.77 29 2.77 37 2.77
46 2.77 59 2.79 52 2.80 54 2.80
49 0.417 0.413 0.234- 66 2.71 65 2.75 33 2.75 42 2.75 60 2.76 43 2.77 52 2.77 62 2.78
50 2.79 51 2.80 53 2.80
50 0.416 0.162 0.236- 56 2.76 61 2.76 52 2.77 57 2.78 37 2.79 49 2.79 39 2.79 33 2.80
51 2.81
51 0.164 0.416 0.238- 67 2.77 55 2.78 58 2.78 53 2.79 49 2.80 57 2.80 35 2.80 50 2.81
34 2.83 33 2.83
52 0.666 0.163 0.236- 54 2.76 59 2.77 49 2.77 56 2.77 50 2.77 60 2.78 48 2.80 37 2.81
42 2.82
53 0.165 0.667 0.235- 63 2.74 54 2.76 62 2.77 47 2.77 43 2.78 34 2.78 51 2.79 55 2.80
49 2.80
54 0.915 0.914 0.236- 53 2.76 52 2.76 59 2.77 55 2.77 56 2.77 63 2.77 48 2.80 40 2.80
47 2.80
55 0.913 0.666 0.235- 56 2.75 64 2.76 54 2.77 51 2.78 36 2.78 40 2.79 58 2.79 34 2.79
53 2.80
56 0.665 0.914 0.236- 55 2.75 50 2.76 52 2.77 54 2.77 61 2.77 64 2.77 38 2.80 40 2.80
37 2.80
57 0.166 0.162 0.236- 63 2.76 61 2.77 59 2.77 50 2.78 35 2.78 58 2.79 46 2.79 39 2.79
51 2.80
58 0.914 0.414 0.236- 60 2.75 64 2.77 59 2.77 35 2.78 51 2.78 55 2.79 57 2.79 44 2.79
36 2.80
59 0.915 0.164 0.236- 52 2.77 58 2.77 54 2.77 57 2.77 60 2.77 63 2.77 48 2.79 46 2.80
44 2.80
60 0.666 0.414 0.236- 58 2.75 49 2.76 64 2.77 59 2.77 62 2.77 52 2.78 41 2.80 44 2.80
42 2.81
61 0.415 0.913 0.236- 62 2.76 64 2.76 50 2.76 57 2.77 63 2.77 56 2.77 45 2.80 38 2.80
39 2.80
62 0.416 0.664 0.236- 64 2.76 61 2.76 66 2.76 53 2.77 63 2.77 60 2.77 49 2.78 41 2.81
45 2.82 43 2.82
63 0.165 0.914 0.236- 53 2.74 57 2.76 61 2.77 62 2.77 59 2.77 54 2.77 45 2.79 46 2.80
47 2.81
64 0.665 0.664 0.236- 62 2.76 55 2.76 61 2.76 58 2.77 60 2.77 56 2.77 41 2.79 36 2.80
38 2.80
65 0.501 0.369 0.324- 69 0.97 66 1.54 67 2.40 49 2.75
66 0.418 0.528 0.316- 69 0.98 65 1.54 67 2.32 49 2.71 62 2.76
67 0.255 0.456 0.322- 70 1.00 68 1.57 66 2.32 65 2.40 51 2.77
68 0.094 0.562 0.321- 70 0.98 67 1.57
69 0.407 0.448 0.324- 65 0.97 66 0.98
70 0.163 0.463 0.317- 68 0.98 67 1.00
71 0.559 0.450 0.400-
72 0.305 0.574 0.411-
73 0.434 0.445 0.411-
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)
0.664183800 0.665272550 0.999931230
0.414407010 0.915024930 0.999862150
0.414375000 0.665279500 0.999974850
0.164314050 0.915225090 0.999777590
0.914415690 0.415043130 0.000043260
0.914289700 0.165190040 0.999857450
0.664411580 0.415089450 0.999819490
0.164242380 0.165291520 0.000025230
0.914238340 0.915317300 0.999876890
0.914200320 0.665249900 0.999988770
0.664329050 0.915163540 0.999839840
0.164342900 0.665257560 0.000016010
0.664513090 0.165062180 0.999866460
0.414411800 0.415128940 0.000001480
0.414387620 0.165059550 0.000014990
0.164292110 0.415128040 0.999945350
0.747833060 0.748125100 0.078962260
0.747922560 0.498338610 0.078916900
0.497822980 0.748293590 0.079141680
0.998294480 0.498022780 0.079323690
0.497635490 0.998330880 0.078948320
0.247545690 0.248862320 0.079383000
0.247880270 0.998524240 0.078843060
0.998488190 0.248925450 0.079339530
0.497735610 0.498388550 0.078926900
0.247891160 0.748316100 0.078983520
0.247645220 0.498155030 0.079130060
0.997983330 0.747840330 0.078914370
0.747957920 0.248354780 0.078981760
0.747697760 0.998489860 0.078951380
0.497100480 0.248612300 0.079001750
0.997837460 0.998576500 0.078865750
0.330582960 0.331474530 0.157055060
0.081525030 0.581294540 0.156900710
0.082596290 0.332054030 0.157981590
0.831219030 0.581054180 0.156670370
0.581575030 0.081435540 0.156599750
0.581590440 0.831268350 0.156605880
0.331535070 0.080828200 0.156697280
0.831438390 0.831634920 0.156389600
0.581562910 0.580797980 0.156771310
0.582022660 0.330602430 0.156307510
0.331704810 0.581596100 0.156467490
0.831913390 0.330930690 0.156544070
0.331180170 0.831296800 0.156627790
0.081268030 0.081526260 0.156536590
0.080799810 0.831998430 0.156250470
0.831480920 0.081357190 0.156736750
0.416900060 0.413311160 0.233732000
0.416320200 0.162120220 0.235522790
0.163845350 0.415598840 0.237558700
0.665877540 0.163307360 0.236013420
0.164926880 0.667012490 0.234660740
0.914928980 0.914322620 0.235709380
0.912978000 0.665716150 0.235091480
0.665198890 0.913861490 0.235615460
0.165507690 0.162308400 0.235693680
0.913655780 0.413986620 0.235694750
0.915121220 0.163768380 0.235709420
0.665855220 0.413884940 0.235825200
0.415417540 0.913254700 0.235648720
0.415820190 0.664258300 0.236281330
0.165378370 0.913868090 0.235597260
0.664697140 0.663902840 0.235730610
0.501140510 0.368870490 0.324183450
0.418064230 0.527813040 0.316074630
0.254656970 0.455705120 0.322055460
0.094027730 0.562005060 0.320571920
0.407239200 0.448123990 0.324101300
0.162677400 0.462616090 0.316896730
0.558969790 0.449688500 0.399603290
0.304629800 0.574418320 0.411069440
0.433708470 0.444506390 0.410543030
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)
0.66418380 0.66527255 0.99993123
0.41440701 0.91502493 0.99986215
0.41437500 0.66527950 0.99997485
0.16431405 0.91522509 0.99977759
0.91441569 0.41504313 0.00004326
0.91428970 0.16519004 0.99985745
0.66441158 0.41508945 0.99981949
0.16424238 0.16529152 0.00002523
0.91423834 0.91531730 0.99987689
0.91420032 0.66524990 0.99998877
0.66432905 0.91516354 0.99983984
0.16434290 0.66525756 0.00001601
0.66451309 0.16506218 0.99986646
0.41441180 0.41512894 0.00000148
0.41438762 0.16505955 0.00001499
0.16429211 0.41512804 0.99994535
0.74783306 0.74812510 0.07896226
0.74792256 0.49833861 0.07891690
0.49782298 0.74829359 0.07914168
0.99829448 0.49802278 0.07932369
0.49763549 0.99833088 0.07894832
0.24754569 0.24886232 0.07938300
0.24788027 0.99852424 0.07884306
0.99848819 0.24892545 0.07933953
0.49773561 0.49838855 0.07892690
0.24789116 0.74831610 0.07898352
0.24764522 0.49815503 0.07913006
0.99798333 0.74784033 0.07891437
0.74795792 0.24835478 0.07898176
0.74769776 0.99848986 0.07895138
0.49710048 0.24861230 0.07900175
0.99783746 0.99857650 0.07886575
0.33058296 0.33147453 0.15705506
0.08152503 0.58129454 0.15690071
0.08259629 0.33205403 0.15798159
0.83121903 0.58105418 0.15667037
0.58157503 0.08143554 0.15659975
0.58159044 0.83126835 0.15660588
0.33153507 0.08082820 0.15669728
0.83143839 0.83163492 0.15638960
0.58156291 0.58079798 0.15677131
0.58202266 0.33060243 0.15630751
0.33170481 0.58159610 0.15646749
0.83191339 0.33093069 0.15654407
0.33118017 0.83129680 0.15662779
0.08126803 0.08152626 0.15653659
0.08079981 0.83199843 0.15625047
0.83148092 0.08135719 0.15673675
0.41690006 0.41331116 0.23373200
0.41632020 0.16212022 0.23552279
0.16384535 0.41559884 0.23755870
0.66587754 0.16330736 0.23601342
0.16492688 0.66701249 0.23466074
0.91492898 0.91432262 0.23570938
0.91297800 0.66571615 0.23509148
0.66519889 0.91386149 0.23561546
0.16550769 0.16230840 0.23569368
0.91365578 0.41398662 0.23569475
0.91512122 0.16376838 0.23570942
0.66585522 0.41388494 0.23582520
0.41541754 0.91325470 0.23564872
0.41582019 0.66425830 0.23628133
0.16537837 0.91386809 0.23559726
0.66469714 0.66390284 0.23573061
0.50114051 0.36887049 0.32418345
0.41806423 0.52781304 0.31607463
0.25465697 0.45570512 0.32205546
0.09402773 0.56200506 0.32057192
0.40723920 0.44812399 0.32410130
0.16267740 0.46261609 0.31689673
0.55896979 0.44968850 0.39960329
0.30462980 0.57441832 0.41106944
0.43370847 0.44450639 0.41054303
position of ions in cartesian coordinates (Angst):
11.05164405 6.38763887 29.05041280
9.66688360 8.78564554 29.04840586
8.28207748 6.38770560 29.05168006
6.89523763 8.78756738 29.04594918
12.43880570 3.98505189 0.00125681
11.05236082 1.58607825 29.04826931
9.66729199 3.98549663 29.04716648
2.73722401 1.58705261 0.00073299
15.21008413 8.78845274 29.04883409
13.82342656 6.38742140 29.05208447
12.43851256 8.78697641 29.04775770
5.50987506 6.38749494 0.00046513
8.28240383 1.58485060 29.04853107
6.89578843 3.98587579 0.00004300
5.50927327 1.58482534 0.00043550
4.12273154 3.98586715 29.05082302
12.43834394 7.18315068 2.29404401
11.05465738 4.78481650 2.29272619
9.66744129 7.18476844 2.29925659
13.82875494 4.78178405 2.30454442
11.05143175 9.58551068 2.29363902
4.12406997 2.38946072 2.30626752
8.28349257 9.58736724 2.29058096
12.45004407 2.39006687 2.30500461
8.28113661 4.78529600 2.29301672
6.89659707 7.18498457 2.29466166
5.50711505 4.78305385 2.29891900
15.21015628 7.18041645 2.29265269
9.66927662 2.38458756 2.29461053
13.82472834 9.58703714 2.29372792
6.88947291 2.38706015 2.29519129
16.59848238 9.58786901 2.29124016
5.50265248 3.18266490 4.56282811
4.12623687 5.58132092 4.55834387
2.75646159 3.18822899 4.58974604
12.43668658 5.57901309 4.55165194
6.89929781 0.78190633 4.54960026
11.05612913 7.98145365 4.54977835
4.12376311 0.77607494 4.55243374
13.82820033 7.98497329 4.54349489
9.66735401 5.57655318 4.55458449
8.28550476 3.17429140 4.54110998
6.90162666 5.58421636 4.54575779
11.05783790 3.17744320 4.54798262
8.28001330 7.98172682 4.55041489
1.35294721 0.78277739 4.54776531
5.50796083 7.98846354 4.53945283
9.66954500 0.78115405 4.55358044
6.91329875 3.96842231 6.79047806
5.51440556 1.55660326 6.84250483
4.12038822 3.99038756 6.90165292
8.28780359 1.56800163 6.85675882
5.52607795 6.40434497 6.81746020
15.21222723 8.77890228 6.84792572
13.81245945 6.39189811 6.82997424
12.44093854 8.77447473 6.84519712
2.73471560 1.55841008 6.84746960
12.42452394 3.97490777 6.84750068
11.05369890 1.57242813 6.84792688
9.67662035 3.97393148 6.85129057
9.66827407 8.76864861 6.84616340
8.29243919 6.37790051 6.86454225
6.89951518 8.77453810 6.84466836
11.04974248 6.37448755 6.84854250
7.60090955 3.54172358 9.41831074
7.56094120 5.06781633 9.18272997
5.34953468 4.37546948 9.35648750
4.15792279 5.39611227 9.31338709
6.99917294 4.30267898 9.41592409
4.36807703 4.44182541 9.20661396
8.69006754 4.31770068 11.60943891
6.56165908 5.51529864 11.94255821
7.27258109 4.26794446 11.92726473
--------------------------------------------------------------------------------------------------------
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 4702 (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) : 0.4221226E+04 (-0.2538374E+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 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14415.246317
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010576 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64164942
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -401370.80312124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67866502
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00279093
eigenvalues EBANDS = 2462.92079431
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4221.22569193 eV
energy without entropy = 4221.22848286 energy(sigma->0) = 4221.22662224
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4325540E+04 (-0.3930648E+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 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14415.246317
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010576 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64164942
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -401370.80312124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67866502
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00222480
eigenvalues EBANDS = -1862.61961710
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.31415336 eV
energy without entropy = -104.31192856 energy(sigma->0) = -104.31341176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3228678E+03 (-0.3015823E+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 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14415.246317
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010576 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64164942
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -401370.80312124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67866502
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01211368
eigenvalues EBANDS = -2185.50175923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.18195701 eV
energy without entropy = -427.19407069 energy(sigma->0) = -427.18599490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10960
total energy-change (2. order) :-0.8532737E+01 (-0.8437020E+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 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14415.246317
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010576 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64164942
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -401370.80312124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67866502
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01334705
eigenvalues EBANDS = -2194.03572915
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.71469356 eV
energy without entropy = -435.72804061 energy(sigma->0) = -435.71914257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11256
total energy-change (2. order) :-0.2693117E+00 (-0.2686869E+00)
number of electron 674.0000008 magnetization 69.8781992
augmentation part 188.3869583 magnetization 53.6163409
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14415.246317
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010576 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99874E+01 rms(broyden)= 0.99870E+01
rms(prec ) = 0.10062E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64164942
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -401370.80312124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67866502
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01336767
eigenvalues EBANDS = -2194.30506147
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.98400526 eV
energy without entropy = -435.99737293 energy(sigma->0) = -435.98846115
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9715
total energy-change (2. order) : 0.4867159E+02 (-0.1103558E+02)
number of electron 674.0000008 magnetization 66.9743442
augmentation part 199.2703079 magnetization 49.8518659
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.702264 electrons x Angstroem
Tr[quadrupol] -14402.637676
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014428 eV
added-field ion interaction 33.402210 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71128E+01 rms(broyden)= 0.71122E+01
rms(prec ) = 0.75344E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9414
0.9414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.04000779
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -400524.44791410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.36132018
PAW double counting = 52104.32448560 -50396.22999031
entropy T*S EENTRO = 0.01231752
eigenvalues EBANDS = -2940.31121002
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.31241170 eV
energy without entropy = -387.32472922 energy(sigma->0) = -387.31651754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11023
total energy-change (2. order) :-0.3405696E+03 (-0.3610224E+02)
number of electron 674.0000008 magnetization 65.3145714
augmentation part 183.2793742 magnetization 48.0743902
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -5.710362 electrons x Angstroem
Tr[quadrupol] -14415.702208
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.953961 eV
added-field ion interaction -220.492770 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13891E+02 rms(broyden)= 0.13891E+02
rms(prec ) = 0.18369E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6473
1.1194 0.1751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1132.20549487
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -401378.54949387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.42990424
PAW double counting = 56351.91172247 -54679.69609971
entropy T*S EENTRO = -0.00739756
eigenvalues EBANDS = -2127.11472098
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -727.88201890 eV
energy without entropy = -727.87462134 energy(sigma->0) = -727.87955305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10152
total energy-change (2. order) : 0.2244714E+03 (-0.1139055E+02)
number of electron 674.0000008 magnetization 62.6479686
augmentation part 196.7055231 magnetization 50.4269586
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 3.044802 electrons x Angstroem
Tr[quadrupol] -14418.589041
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.271220 eV
added-field ion interaction 117.568194 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91137E+01 rms(broyden)= 0.91134E+01
rms(prec ) = 0.10519E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6526
1.4466 0.3504 0.1608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1470.94919924
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -401052.75938595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.03367587
PAW double counting = 58413.67404624 -56766.81534229
entropy T*S EENTRO = -0.01152053
eigenvalues EBANDS = -2542.41986813
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -503.41062391 eV
energy without entropy = -503.39910338 energy(sigma->0) = -503.40678373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10249
total energy-change (2. order) : 0.1006655E+03 (-0.6820230E+01)
number of electron 674.0000009 magnetization 60.4868647
augmentation part 201.6125914 magnetization 47.7018139
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.413702 electrons x Angstroem
Tr[quadrupol] -14395.601829
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005007 eV
added-field ion interaction 18.442843 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51315E+01 rms(broyden)= 0.51314E+01
rms(prec ) = 0.64646E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7113
1.7371 0.5616 0.4206 0.1257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.09006140
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -400422.86223679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.41425075
PAW double counting = 61018.12784671 -59399.08206645
entropy T*S EENTRO = 0.01236316
eigenvalues EBANDS = -2949.38387774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.74508730 eV
energy without entropy = -402.75745047 energy(sigma->0) = -402.74920836
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10211
total energy-change (2. order) : 0.5751914E+01 (-0.4131702E+01)
number of electron 674.0000009 magnetization 58.8946947
augmentation part 200.3436946 magnetization 44.2690816
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -1.681860 electrons x Angstroem
Tr[quadrupol] -14412.025602
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.082753 eV
added-field ion interaction -74.977320 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46542E+01 rms(broyden)= 0.46537E+01
rms(prec ) = 0.65949E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6896
1.8884 0.6904 0.3694 0.3694 0.1303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1278.59215274
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -400893.22386138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.85171342
PAW double counting = 61430.71542823 -59804.31332330
entropy T*S EENTRO = -0.02333514
eigenvalues EBANDS = -2387.53051980
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.99317358 eV
energy without entropy = -396.96983844 energy(sigma->0) = -396.98539520
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10311
total energy-change (2. order) : 0.5237933E+01 (-0.2453293E+01)
number of electron 674.0000008 magnetization 56.8024018
augmentation part 199.8210209 magnetization 40.4366144
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.118889 electrons x Angstroem
Tr[quadrupol] -14425.772012
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000414 eV
added-field ion interaction 4.945337 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47485E+01 rms(broyden)= 0.47481E+01
rms(prec ) = 0.62334E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6904
2.2211 0.7808 0.4120 0.4120 0.1355 0.1811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.59714891
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -401147.19389926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87440396
PAW double counting = 61846.97232979 -60221.25582037
entropy T*S EENTRO = -0.00711974
eigenvalues EBANDS = -2210.68085543
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.75524051 eV
energy without entropy = -391.74812076 energy(sigma->0) = -391.75286726
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9960
total energy-change (2. order) : 0.1323997E+02 (-0.8153241E+00)
number of electron 674.0000008 magnetization 56.0062899
augmentation part 200.3977686 magnetization 40.9920684
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.719415 electrons x Angstroem
Tr[quadrupol] -14418.785501
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015141 eV
added-field ion interaction 32.071538 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30101E+01 rms(broyden)= 0.30098E+01
rms(prec ) = 0.37639E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6441
2.0498 0.6994 0.6994 0.3521 0.3521 0.1330 0.2232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.70862258
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -400991.78895336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.73908920
PAW double counting = 62730.87164443 -61115.63300763
entropy T*S EENTRO = 0.00428956
eigenvalues EBANDS = -2367.35553171
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.51527529 eV
energy without entropy = -378.51956485 energy(sigma->0) = -378.51670515
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10096
total energy-change (2. order) : 0.2803881E+01 (-0.2662242E+00)
number of electron 674.0000009 magnetization 55.3728562
augmentation part 200.8848541 magnetization 39.3781396
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.750193 electrons x Angstroem
Tr[quadrupol] -14414.977502
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016465 eV
added-field ion interaction 24.490429 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25429E+01 rms(broyden)= 0.25428E+01
rms(prec ) = 0.33371E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5914
2.0640 0.5873 0.5873 0.3941 0.3941 0.3790 0.1338 0.1919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.12618967
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -400906.12152293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.54577169
PAW double counting = 62299.11528014 -60680.23486337
entropy T*S EENTRO = -0.00066092
eigenvalues EBANDS = -2447.08016017
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.71139426 eV
energy without entropy = -375.71073333 energy(sigma->0) = -375.71117395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10173
total energy-change (2. order) : 0.1286884E+01 (-0.1257841E+00)
number of electron 674.0000009 magnetization 54.2557369
augmentation part 200.9783793 magnetization 38.6935497
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.703374 electrons x Angstroem
Tr[quadrupol] -14412.191207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014474 eV
added-field ion interaction 18.764793 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17134E+01 rms(broyden)= 0.17134E+01
rms(prec ) = 0.21039E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5816
2.0968 0.6085 0.6085 0.6084 0.3786 0.3786 0.1334 0.2107 0.2107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.40254519
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -400854.80257315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.63553211
PAW double counting = 62307.31806068 -60688.47363027
entropy T*S EENTRO = -0.01190843
eigenvalues EBANDS = -2489.43110835
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.42451058 eV
energy without entropy = -374.41260215 energy(sigma->0) = -374.42054110
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10390
total energy-change (2. order) :-0.1816242E+01 (-0.9530381E-01)
number of electron 674.0000009 magnetization 52.3693366
augmentation part 201.0133758 magnetization 36.4985536
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.657022 electrons x Angstroem
Tr[quadrupol] -14408.944590
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012629 eV
added-field ion interaction 15.567894 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11097E+01 rms(broyden)= 0.11096E+01
rms(prec ) = 0.11496E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6093
2.0839 0.7070 0.7070 0.6742 0.6742 0.3554 0.3554 0.1335 0.2141 0.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.20749020
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -400794.48953963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.80221777
PAW double counting = 62430.80746539 -60813.16588267
entropy T*S EENTRO = -0.00726310
eigenvalues EBANDS = -2544.33381179
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.24075218 eV
energy without entropy = -376.23348908 energy(sigma->0) = -376.23833114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10716
total energy-change (2. order) :-0.5994631E+01 (-0.1170842E+00)
number of electron 674.0000009 magnetization 50.0233457
augmentation part 200.9484840 magnetization 34.8416475
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.639257 electrons x Angstroem
Tr[quadrupol] -14407.970725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011955 eV
added-field ion interaction 15.146957 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14251E+01 rms(broyden)= 0.14250E+01
rms(prec ) = 0.17026E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6341
1.9198 0.9573 0.9573 0.7691 0.7691 0.3496 0.3496 0.3728 0.1335 0.2120
0.1854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.78722696
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -400789.70883119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.40444642
PAW double counting = 62403.53430592 -60785.14495635
entropy T*S EENTRO = -0.01768954
eigenvalues EBANDS = -2552.02845681
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.23538296 eV
energy without entropy = -382.21769342 energy(sigma->0) = -382.22948644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11003
total energy-change (2. order) :-0.4100165E+01 (-0.1368190E+00)
number of electron 674.0000009 magnetization 47.5089368
augmentation part 200.6439475 magnetization 32.1061609
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.522621 electrons x Angstroem
Tr[quadrupol] -14409.376263
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007991 eV
added-field ion interaction 12.383301 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11898E+01 rms(broyden)= 0.11897E+01
rms(prec ) = 0.14793E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6596
1.7053 1.7053 0.7299 0.7299 0.8819 0.6917 0.3540 0.3540 0.1335 0.2412
0.2067 0.1825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.02753560
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -400840.44013368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.04903401
PAW double counting = 62249.44721361 -60628.32912506
entropy T*S EENTRO = -0.01160401
eigenvalues EBANDS = -2503.01704052
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.33554841 eV
energy without entropy = -386.32394440 energy(sigma->0) = -386.33168041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11147
total energy-change (2. order) :-0.4296371E+01 (-0.1322620E+00)
number of electron 674.0000009 magnetization 44.9117176
augmentation part 200.3782790 magnetization 30.1294703
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.442982 electrons x Angstroem
Tr[quadrupol] -14410.847880
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005741 eV
added-field ion interaction 10.496296 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94647E+00 rms(broyden)= 0.94645E+00
rms(prec ) = 0.11689E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6751
1.9431 1.9431 0.7047 0.7047 0.8373 0.8373 0.3586 0.3586 0.3400 0.1335
0.2253 0.2100 0.1798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.14278062
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -400885.69707847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.09246580
PAW double counting = 62212.63176432 -60590.24435972
entropy T*S EENTRO = -0.01295421
eigenvalues EBANDS = -2458.48310971
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.63191974 eV
energy without entropy = -390.61896553 energy(sigma->0) = -390.62760167
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10926
total energy-change (2. order) :-0.3750091E+01 (-0.9144978E-01)
number of electron 674.0000009 magnetization 42.1131425
augmentation part 200.3299911 magnetization 28.0859955
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.413245 electrons x Angstroem
Tr[quadrupol] -14411.433787
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004996 eV
added-field ion interaction 9.791684 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83225E+00 rms(broyden)= 0.83224E+00
rms(prec ) = 0.10456E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6938
2.0615 2.0615 0.7416 0.7416 0.8748 0.8748 0.5705 0.3604 0.3604 0.3198
0.1335 0.2254 0.2064 0.1813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.43891377
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -400900.10897379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.43299709
PAW double counting = 62229.36248659 -60607.09994121
entropy T*S EENTRO = -0.01292121
eigenvalues EBANDS = -2444.33314384
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.38201096 eV
energy without entropy = -394.36908975 energy(sigma->0) = -394.37770389
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11217
total energy-change (2. order) :-0.2890362E+01 (-0.8295976E-01)
number of electron 674.0000009 magnetization 38.0510597
augmentation part 200.3905503 magnetization 25.0822739
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.416385 electrons x Angstroem
Tr[quadrupol] -14411.989511
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005072 eV
added-field ion interaction 18.562464 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85982E+00 rms(broyden)= 0.85981E+00
rms(prec ) = 0.10744E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7154
2.2244 2.2244 0.9739 0.9739 0.7817 0.7817 0.6136 0.3569 0.3569 0.4144
0.1335 0.2887 0.2182 0.2085 0.1804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.20961714
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -400900.12210038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.48713121
PAW double counting = 62230.40013112 -60608.73781765
entropy T*S EENTRO = -0.01226649
eigenvalues EBANDS = -2453.43563928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.27237267 eV
energy without entropy = -397.26010618 energy(sigma->0) = -397.26828384
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11964
total energy-change (2. order) :-0.3358090E+01 (-0.1420779E+00)
number of electron 674.0000009 magnetization 34.7898417
augmentation part 200.4654871 magnetization 23.2684867
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.347096 electrons x Angstroem
Tr[quadrupol] -14412.888954
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003525 eV
added-field ion interaction 17.544739 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91939E+00 rms(broyden)= 0.91938E+00
rms(prec ) = 0.11589E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7377
2.6304 2.2631 1.0831 1.0831 0.7571 0.7571 0.6031 0.6031 0.3567 0.3567
0.3330 0.1335 0.1809 0.2054 0.2337 0.2240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.19343942
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -400908.95878874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.32866300
PAW double counting = 62183.66704231 -60562.32582012
entropy T*S EENTRO = -0.01188550
eigenvalues EBANDS = -2444.46168478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.63046278 eV
energy without entropy = -400.61857727 energy(sigma->0) = -400.62650094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11619
total energy-change (2. order) :-0.2271286E+01 (-0.9017516E-01)
number of electron 674.0000009 magnetization 30.3486103
augmentation part 200.3605595 magnetization 20.1278211
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.252293 electrons x Angstroem
Tr[quadrupol] -14414.151836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001862 eV
added-field ion interaction 13.505483 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86520E+00 rms(broyden)= 0.86520E+00
rms(prec ) = 0.10940E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8078
3.4242 2.4473 1.3304 1.3304 0.7248 0.7248 0.6996 0.6996 0.3579 0.3579
0.4113 0.1335 0.2877 0.2253 0.2061 0.1807 0.1922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.15584662
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -400934.03795474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.80835682
PAW double counting = 62117.52564723 -60495.85996813
entropy T*S EENTRO = -0.02172790
eigenvalues EBANDS = -2416.41052018
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.90174865 eV
energy without entropy = -402.88002075 energy(sigma->0) = -402.89450601
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12350
total energy-change (2. order) :-0.3063563E+01 (-0.1395804E+00)
number of electron 674.0000009 magnetization 27.8958257
augmentation part 200.1127158 magnetization 19.7323114
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.038944 electrons x Angstroem
Tr[quadrupol] -14416.513440
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000044 eV
added-field ion interaction 1.852333 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78842E+00 rms(broyden)= 0.78841E+00
rms(prec ) = 0.99464E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8010
3.6850 2.5193 1.3956 1.3956 0.7241 0.7241 0.7004 0.7004 0.4304 0.3581
0.3581 0.2838 0.1335 0.2343 0.2025 0.2025 0.1822 0.1880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.50451387
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -400987.57870950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.61869377
PAW double counting = 61984.06347280 -60361.33452958
entropy T*S EENTRO = -0.02659943
eigenvalues EBANDS = -2353.15072479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.96531122 eV
energy without entropy = -405.93871179 energy(sigma->0) = -405.95644475
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11295
total energy-change (2. order) :-0.1437337E+01 (-0.3472223E-01)
number of electron 674.0000009 magnetization 26.9796986
augmentation part 200.0269266 magnetization 19.9852636
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.083066 electrons x Angstroem
Tr[quadrupol] -14417.913064
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000202 eV
added-field ion interaction -3.703092 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73899E+00 rms(broyden)= 0.73899E+00
rms(prec ) = 0.92343E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7640
3.6714 2.5120 1.3917 1.3917 0.7248 0.7248 0.7011 0.7011 0.4340 0.3581
0.3581 0.1335 0.2833 0.2493 0.2114 0.2114 0.1812 0.1895 0.0873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.94893145
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -401013.12585731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.44211624
PAW double counting = 61921.69919600 -60298.68712039
entropy T*S EENTRO = -0.02227647
eigenvalues EBANDS = -2322.59620889
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.40264773 eV
energy without entropy = -407.38037126 energy(sigma->0) = -407.39522224
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10611
total energy-change (2. order) :-0.4063708E+00 (-0.6351765E-02)
number of electron 674.0000009 magnetization 25.3415324
augmentation part 200.0152685 magnetization 18.7506596
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.124527 electrons x Angstroem
Tr[quadrupol] -14418.424980
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000454 eV
added-field ion interaction -5.551392 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71643E+00 rms(broyden)= 0.71643E+00
rms(prec ) = 0.89094E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7629
3.7139 2.5199 1.3930 1.3930 0.7210 0.7210 0.7006 0.7006 0.3955 0.3955
0.3579 0.3579 0.4232 0.1335 0.2864 0.2485 0.2178 0.2088 0.1810 0.1888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.10037973
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -401020.51367048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.09453377
PAW double counting = 61902.66362851 -60279.63042641
entropy T*S EENTRO = -0.02036638
eigenvalues EBANDS = -2313.44166893
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.80901855 eV
energy without entropy = -407.78865217 energy(sigma->0) = -407.80222975
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11378
total energy-change (2. order) :-0.8002344E+00 (-0.1204365E-01)
number of electron 674.0000009 magnetization 22.9742146
augmentation part 199.9991271 magnetization 17.1100507
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.191284 electrons x Angstroem
Tr[quadrupol] -14419.257644
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001070 eV
added-field ion interaction -8.527448 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69607E+00 rms(broyden)= 0.69607E+00
rms(prec ) = 0.85466E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7821
3.8190 2.5135 1.3905 1.3905 0.8042 0.8042 0.7263 0.7263 0.7002 0.7002
0.3579 0.3579 0.4387 0.1335 0.2902 0.2902 0.2205 0.2084 0.1916 0.1816
0.1783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.12370696
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -401031.41837667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.39837549
PAW double counting = 61871.64490673 -60248.59659567
entropy T*S EENTRO = -0.01818382
eigenvalues EBANDS = -2299.68165759
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.60925292 eV
energy without entropy = -408.59106910 energy(sigma->0) = -408.60319165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12081
total energy-change (2. order) :-0.1050913E+01 (-0.1763153E-01)
number of electron 674.0000009 magnetization 19.5593812
augmentation part 199.9787998 magnetization 14.7542352
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.259219 electrons x Angstroem
Tr[quadrupol] -14419.874867
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001966 eV
added-field ion interaction -21.610323 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65707E+00 rms(broyden)= 0.65707E+00
rms(prec ) = 0.78994E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8247
4.0313 2.5444 1.3826 1.3826 1.3750 1.3750 0.7371 0.7371 0.6995 0.6995
0.4970 0.3579 0.3579 0.3276 0.1335 0.2936 0.2339 0.2277 0.2065 0.1806
0.1890 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.03993623
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -401044.47454630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.45969591
PAW double counting = 61834.66779305 -60211.64143470
entropy T*S EENTRO = -0.01741817
eigenvalues EBANDS = -2273.63276348
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.66016581 eV
energy without entropy = -409.64274765 energy(sigma->0) = -409.65435976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12479
total energy-change (2. order) :-0.1229994E+01 (-0.2140401E-01)
number of electron 674.0000009 magnetization 13.9057267
augmentation part 199.9604242 magnetization 10.4516584
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.389138 electrons x Angstroem
Tr[quadrupol] -14421.440787
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004430 eV
added-field ion interaction -21.991958 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65787E+00 rms(broyden)= 0.65787E+00
rms(prec ) = 0.80115E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9339
5.4754 2.4316 2.1795 2.1795 1.2795 1.2795 0.7371 0.7371 0.6886 0.6886
0.5302 0.5302 0.3578 0.3578 0.3845 0.1335 0.2901 0.2501 0.2223 0.2073
0.1809 0.1892 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.65583777
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -401057.13481961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.40896056
PAW double counting = 61786.19508296 -60163.15662586
entropy T*S EENTRO = -0.01062044
eigenvalues EBANDS = -2260.78654638
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.89015935 eV
energy without entropy = -410.87953891 energy(sigma->0) = -410.88661920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13476
total energy-change (2. order) :-0.1371930E+01 (-0.3584836E-01)
number of electron 674.0000009 magnetization 8.9540030
augmentation part 199.9537503 magnetization 6.9665448
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.512945 electrons x Angstroem
Tr[quadrupol] -14422.661395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007697 eV
added-field ion interaction -42.762772 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56335E+00 rms(broyden)= 0.56334E+00
rms(prec ) = 0.68182E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0825
9.5450 2.2482 2.2482 2.0936 1.2164 1.2164 0.7373 0.7373 0.8399 0.7062
0.7062 0.5955 0.3578 0.3578 0.3957 0.3412 0.1335 0.2902 0.2438 0.2225
0.2073 0.1809 0.1891 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.88175613
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -401074.22987969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.12600646
PAW double counting = 61732.85819286 -60109.92790391
entropy T*S EENTRO = 0.01476862
eigenvalues EBANDS = -2222.92360151
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.26208941 eV
energy without entropy = -412.27685802 energy(sigma->0) = -412.26701228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13222
total energy-change (2. order) :-0.1426593E+01 (-0.2596731E-01)
number of electron 674.0000009 magnetization 7.7824468
augmentation part 199.9779471 magnetization 6.5591041
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.609422 electrons x Angstroem
Tr[quadrupol] -14425.401321
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010865 eV
added-field ion interaction -30.804580 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47541E+00 rms(broyden)= 0.47540E+00
rms(prec ) = 0.52709E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1378
11.6200 2.1934 2.1934 2.0203 1.2687 1.2687 0.9070 0.7388 0.7388 0.7318
0.7318 0.5930 0.4842 0.3578 0.3578 0.3640 0.1335 0.2907 0.2528 0.2295
0.2223 0.2073 0.1809 0.1891 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.83678021
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -401091.37655001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.74469357
PAW double counting = 61725.53138877 -60102.97526521
entropy T*S EENTRO = 0.00913386
eigenvalues EBANDS = -2217.39743515
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.68868231 eV
energy without entropy = -413.69781618 energy(sigma->0) = -413.69172693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11705
total energy-change (2. order) :-0.6771471E+00 (-0.9662176E-02)
number of electron 674.0000009 magnetization 5.4479325
augmentation part 199.9852363 magnetization 4.3598565
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.609899 electrons x Angstroem
Tr[quadrupol] -14426.283677
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010882 eV
added-field ion interaction -21.730154 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35943E+00 rms(broyden)= 0.35942E+00
rms(prec ) = 0.38344E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2392
14.7004 2.1382 2.1382 1.9700 1.4061 1.4061 0.9191 0.9191 0.7397 0.7397
0.6625 0.6625 0.5855 0.3578 0.3578 0.3725 0.3318 0.1335 0.2892 0.2456
0.2225 0.2073 0.1891 0.1809 0.1691 0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.91118923
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -401095.23289273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.05164927
PAW double counting = 61731.32846094 -60108.88029883
entropy T*S EENTRO = 0.00639871
eigenvalues EBANDS = -2222.48890759
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.36582937 eV
energy without entropy = -414.37222808 energy(sigma->0) = -414.36796227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11646
total energy-change (2. order) :-0.7517083E+00 (-0.1043099E-01)
number of electron 674.0000009 magnetization 3.3001648
augmentation part 199.9985427 magnetization 2.6211120
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.652197 electrons x Angstroem
Tr[quadrupol] -14427.348973
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012444 eV
added-field ion interaction -19.345400 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31652E+00 rms(broyden)= 0.31651E+00
rms(prec ) = 0.36688E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3140
17.1335 2.0073 2.0073 1.9599 1.5935 1.5935 1.0444 1.0444 0.7385 0.7385
0.6570 0.6570 0.5932 0.5135 0.3578 0.3578 0.3786 0.1335 0.2986 0.2913
0.2429 0.2225 0.2073 0.1809 0.1892 0.1703 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.29438125
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -401098.32628889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.31878267
PAW double counting = 61720.90356630 -60098.52808670
entropy T*S EENTRO = 0.00820154
eigenvalues EBANDS = -2221.72666552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.11753772 eV
energy without entropy = -415.12573926 energy(sigma->0) = -415.12027156
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11289
total energy-change (2. order) :-0.2852201E+00 (-0.6713670E-02)
number of electron 674.0000009 magnetization 2.4220203
augmentation part 200.0246138 magnetization 2.1323043
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.708079 electrons x Angstroem
Tr[quadrupol] -14427.948051
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014668 eV
added-field ion interaction -18.890307 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30251E+00 rms(broyden)= 0.30250E+00
rms(prec ) = 0.35853E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3643
18.8038 2.1375 2.1375 1.9068 1.5985 1.5985 1.2238 1.2238 0.7382 0.7382
0.6885 0.6885 0.6469 0.5585 0.3578 0.3578 0.3841 0.3393 0.1335 0.2908
0.2708 0.2402 0.2225 0.2073 0.1809 0.1892 0.1702 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.74725031
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -401095.16903143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.94913045
PAW double counting = 61711.25543764 -60088.97919041
entropy T*S EENTRO = 0.00472862
eigenvalues EBANDS = -2225.14965461
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40275779 eV
energy without entropy = -415.40748641 energy(sigma->0) = -415.40433400
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11071
total energy-change (2. order) :-0.4245970E+00 (-0.5268284E-02)
number of electron 674.0000009 magnetization 2.6594239
augmentation part 200.0336708 magnetization 2.5232052
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.723249 electrons x Angstroem
Tr[quadrupol] -14426.953806
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015303 eV
added-field ion interaction -40.874073 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25227E+00 rms(broyden)= 0.25226E+00
rms(prec ) = 0.29385E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3819
19.6931 2.3248 2.3248 1.7202 1.7092 1.7092 1.2785 1.2785 0.7386 0.7386
0.7040 0.7040 0.6786 0.5201 0.5201 0.3578 0.3578 0.3726 0.1335 0.3081
0.2887 0.2488 0.2225 0.2286 0.2073 0.1809 0.1892 0.1700 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.76284926
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -401083.50844984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.40370534
PAW double counting = 61733.62811639 -60111.57746278
entropy T*S EENTRO = 0.00585226
eigenvalues EBANDS = -2214.48053709
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82735482 eV
energy without entropy = -415.83320708 energy(sigma->0) = -415.82930557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10758
total energy-change (2. order) :-0.6050816E+00 (-0.2998086E-02)
number of electron 674.0000009 magnetization 2.8091501
augmentation part 200.0406269 magnetization 2.5877367
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.699523 electrons x Angstroem
Tr[quadrupol] -14426.885001
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014316 eV
added-field ion interaction -27.010521 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21366E+00 rms(broyden)= 0.21366E+00
rms(prec ) = 0.24263E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3805
20.3645 2.3374 2.3374 1.9172 1.9172 1.4597 1.3072 1.3072 0.7389 0.7389
0.7437 0.7437 0.6613 0.5766 0.5766 0.3578 0.3578 0.3739 0.3332 0.1335
0.2873 0.2737 0.2426 0.2225 0.2073 0.1809 0.1891 0.1939 0.1699 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.62738871
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -401066.61077409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.70507757
PAW double counting = 61766.64415448 -60144.80596434
entropy T*S EENTRO = 0.00386731
eigenvalues EBANDS = -2244.93475768
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43243640 eV
energy without entropy = -416.43630371 energy(sigma->0) = -416.43372550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10426
total energy-change (2. order) :-0.2937043E+00 (-0.1319130E-02)
number of electron 674.0000009 magnetization 2.4965212
augmentation part 200.0585659 magnetization 2.2317771
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.652238 electrons x Angstroem
Tr[quadrupol] -14426.476084
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012446 eV
added-field ion interaction -19.346611 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18538E+00 rms(broyden)= 0.18538E+00
rms(prec ) = 0.21336E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3792
21.1638 2.1576 2.1576 2.0721 2.0721 1.3858 1.3858 1.3954 0.7390 0.7390
0.8088 0.8088 0.6083 0.6083 0.6201 0.3578 0.3578 0.4115 0.3806 0.1335
0.3060 0.2910 0.2485 0.2376 0.2225 0.2073 0.1892 0.1809 0.1653 0.1696
0.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.29316832
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -401048.97010529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.32222044
PAW double counting = 61789.12849676 -60167.45282796
entropy T*S EENTRO = 0.00397050
eigenvalues EBANDS = -2269.98963511
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72614070 eV
energy without entropy = -416.73011119 energy(sigma->0) = -416.72746420
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10374
total energy-change (2. order) :-0.6213999E-01 (-0.8430751E-03)
number of electron 674.0000009 magnetization 1.8871300
augmentation part 200.0873134 magnetization 1.6729238
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.600325 electrons x Angstroem
Tr[quadrupol] -14425.218761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010543 eV
added-field ion interaction -32.135941 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16300E+00 rms(broyden)= 0.16300E+00
rms(prec ) = 0.19760E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3965
22.1843 2.3371 2.3371 1.8334 1.8334 1.5396 1.5396 1.4366 0.8857 0.8857
0.7386 0.7386 0.6607 0.6607 0.5672 0.5383 0.3578 0.3578 0.3867 0.3566
0.3004 0.2882 0.1335 0.2484 0.2361 0.2225 0.2073 0.1892 0.1809 0.1711
0.1652 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.50574100
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -401028.62271602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.14755700
PAW double counting = 61801.44840413 -60179.90305399
entropy T*S EENTRO = 0.00325403
eigenvalues EBANDS = -2277.30603848
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78828069 eV
energy without entropy = -416.79153472 energy(sigma->0) = -416.78936537
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10574
total energy-change (2. order) : 0.7200332E-02 (-0.7358606E-03)
number of electron 674.0000009 magnetization 1.5298095
augmentation part 200.1162509 magnetization 1.4265608
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.558314 electrons x Angstroem
Tr[quadrupol] -14424.434415
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009119 eV
added-field ion interaction -34.884454 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14243E+00 rms(broyden)= 0.14243E+00
rms(prec ) = 0.17782E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3845
22.5102 2.4301 2.4301 1.8401 1.8401 1.5216 1.5216 1.5023 0.9187 0.9187
0.7383 0.7383 0.6788 0.6788 0.5676 0.4721 0.4721 0.3578 0.3578 0.3680
0.1335 0.3298 0.2903 0.2903 0.2448 0.2225 0.2315 0.2073 0.1892 0.1809
0.1708 0.1654 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.75865202
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -401009.13346407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03793837
PAW double counting = 61804.27462289 -60182.80772849
entropy T*S EENTRO = 0.00271941
eigenvalues EBANDS = -2293.85239213
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78108036 eV
energy without entropy = -416.78379977 energy(sigma->0) = -416.78198683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10580
total energy-change (2. order) :-0.2225212E-01 (-0.4744356E-03)
number of electron 674.0000009 magnetization 1.4412879
augmentation part 200.1335360 magnetization 1.3934720
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.527988 electrons x Angstroem
Tr[quadrupol] -14423.814199
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008156 eV
added-field ion interaction -34.564923 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12220E+00 rms(broyden)= 0.12220E+00
rms(prec ) = 0.15108E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3670
22.5033 2.4774 2.4774 1.8383 1.8383 1.5888 1.5128 1.5128 0.9625 0.9625
0.7382 0.7382 0.7009 0.7009 0.6030 0.5603 0.5603 0.3578 0.3578 0.3779
0.3779 0.3019 0.2904 0.1335 0.2462 0.2375 0.2224 0.2073 0.2165 0.1892
0.1809 0.1706 0.1676 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.07914726
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -400992.95795332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.92889826
PAW double counting = 61806.00942382 -60184.57823560
entropy T*S EENTRO = 0.00270391
eigenvalues EBANDS = -2310.22588846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80333248 eV
energy without entropy = -416.80603639 energy(sigma->0) = -416.80423378
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11054
total energy-change (2. order) :-0.8812293E-01 (-0.4858984E-03)
number of electron 674.0000009 magnetization 1.6753327
augmentation part 200.1438863 magnetization 1.6195308
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.492502 electrons x Angstroem
Tr[quadrupol] -14423.111501
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007096 eV
added-field ion interaction -32.241823 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10170E+00 rms(broyden)= 0.10169E+00
rms(prec ) = 0.12067E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3595
22.3079 2.6187 2.6187 1.8093 1.8093 1.8670 1.4938 1.4938 1.0875 1.0875
0.7387 0.7387 0.7565 0.7565 0.6337 0.6165 0.6165 0.3578 0.3578 0.4342
0.3760 0.3311 0.1335 0.2906 0.2906 0.2457 0.2352 0.2225 0.2073 0.1892
0.1809 0.1766 0.1702 0.1653 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.40330655
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -400975.00554324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.76805107
PAW double counting = 61810.06226067 -60188.64658007
entropy T*S EENTRO = 0.00168908
eigenvalues EBANDS = -2330.41321112
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89145542 eV
energy without entropy = -416.89314449 energy(sigma->0) = -416.89201844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12484
total energy-change (2. order) :-0.1485237E+00 (-0.1333320E-02)
number of electron 674.0000009 magnetization 1.6014536
augmentation part 200.1527903 magnetization 1.4427940
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.415834 electrons x Angstroem
Tr[quadrupol] -14421.705767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005059 eV
added-field ion interaction -24.741325 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69777E-01 rms(broyden)= 0.69775E-01
rms(prec ) = 0.73010E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3636
22.3829 2.6743 2.6743 2.4647 1.8707 1.8707 1.4946 1.4946 1.1072 1.1072
0.7387 0.7387 0.7995 0.7995 0.6239 0.6239 0.5864 0.5864 0.3578 0.3578
0.3938 0.3713 0.1335 0.3131 0.2856 0.2856 0.2446 0.2353 0.2225 0.2073
0.1892 0.1809 0.1730 0.1698 0.1653 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.90584132
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -400939.01623692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51219299
PAW double counting = 61819.25304210 -60197.82753377
entropy T*S EENTRO = 0.00157954
eigenvalues EBANDS = -2373.80743606
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03997916 eV
energy without entropy = -417.04155870 energy(sigma->0) = -417.04050567
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11966
total energy-change (2. order) :-0.8234100E-01 (-0.8688492E-03)
number of electron 674.0000009 magnetization 1.3811468
augmentation part 200.1711061 magnetization 1.1906987
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.339779 electrons x Angstroem
Tr[quadrupol] -14420.393883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003377 eV
added-field ion interaction -18.188643 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55817E-01 rms(broyden)= 0.55814E-01
rms(prec ) = 0.57989E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3653
22.5058 3.2780 2.5491 2.5491 1.9052 1.9052 1.5142 1.5142 1.1197 1.1197
0.7386 0.7386 0.8179 0.8179 0.6211 0.6211 0.6360 0.6360 0.5164 0.3578
0.3578 0.3713 0.3637 0.1335 0.3077 0.2890 0.2782 0.2446 0.2225 0.2349
0.2073 0.1892 0.1809 0.1726 0.1698 0.1653 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.46020534
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -400903.94364756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32703819
PAW double counting = 61820.29579004 -60198.85156964
entropy T*S EENTRO = 0.00158557
eigenvalues EBANDS = -2415.35029374
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12232016 eV
energy without entropy = -417.12390573 energy(sigma->0) = -417.12284869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11202
total energy-change (2. order) :-0.6922461E-01 (-0.4530236E-03)
number of electron 674.0000009 magnetization 1.2565625
augmentation part 200.1919283 magnetization 1.0802159
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.288747 electrons x Angstroem
Tr[quadrupol] -14419.512074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002439 eV
added-field ion interaction -13.733870 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51201E-01 rms(broyden)= 0.51199E-01
rms(prec ) = 0.56577E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3837
22.4148 4.7614 2.5005 2.5005 1.9285 1.9285 1.4689 1.4689 1.2103 1.0812
1.0812 0.7386 0.7386 0.7113 0.7113 0.6961 0.6961 0.6086 0.6086 0.3578
0.3578 0.3869 0.3705 0.1335 0.3210 0.2932 0.2900 0.2625 0.2447 0.2225
0.2348 0.2073 0.1892 0.1809 0.1725 0.1698 0.1654 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.91591675
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -400880.16422851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18755841
PAW double counting = 61819.20587660 -60197.78231589
entropy T*S EENTRO = 0.00157861
eigenvalues EBANDS = -2443.49450240
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19154478 eV
energy without entropy = -417.19312339 energy(sigma->0) = -417.19207098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12287
total energy-change (2. order) :-0.4558057E-01 (-0.9645730E-03)
number of electron 674.0000009 magnetization 1.1851644
augmentation part 200.2146873 magnetization 0.9928849
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.205482 electrons x Angstroem
Tr[quadrupol] -14418.005588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001235 eV
added-field ion interaction -8.547322 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67746E-01 rms(broyden)= 0.67744E-01
rms(prec ) = 0.82155E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3889
22.2893 5.9040 2.4301 2.4301 1.9523 1.9523 1.4066 1.4066 1.2427 1.2029
1.2029 0.7386 0.7386 0.7801 0.7801 0.6813 0.6813 0.6045 0.6045 0.3578
0.3578 0.4464 0.3802 0.3690 0.1335 0.3111 0.2879 0.2879 0.2521 0.2451
0.2225 0.2073 0.2347 0.1892 0.1809 0.1726 0.1698 0.1654 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.10366859
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -400845.23824942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05405303
PAW double counting = 61828.16491251 -60206.83534102
entropy T*S EENTRO = 0.00143430
eigenvalues EBANDS = -2483.42617499
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23712535 eV
energy without entropy = -417.23855965 energy(sigma->0) = -417.23760345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11440
total energy-change (2. order) :-0.4250432E-01 (-0.4661667E-03)
number of electron 674.0000009 magnetization 0.8392554
augmentation part 200.2243668 magnetization 0.6359143
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.147959 electrons x Angstroem
Tr[quadrupol] -14416.992832
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000640 eV
added-field ion interaction -4.830202 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79931E-01 rms(broyden)= 0.79930E-01
rms(prec ) = 0.98652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4171
22.3631 7.4211 2.2635 2.2635 1.9858 1.9858 1.3937 1.3937 1.4360 1.4360
1.2498 0.8873 0.8873 0.7386 0.7386 0.6822 0.6822 0.6347 0.6347 0.5633
0.3578 0.3578 0.4020 0.3698 0.3469 0.1335 0.3054 0.2893 0.2835 0.2446
0.2446 0.2225 0.2346 0.2073 0.1892 0.1809 0.1726 0.1698 0.1654 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.82138304
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -400822.14566699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96867296
PAW double counting = 61840.05847210 -60218.82451986
entropy T*S EENTRO = 0.00095835
eigenvalues EBANDS = -2510.09750091
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.27962967 eV
energy without entropy = -417.28058802 energy(sigma->0) = -417.27994912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11182
total energy-change (2. order) :-0.1180894E+00 (-0.3562826E-03)
number of electron 674.0000009 magnetization 0.3128938
augmentation part 200.2290067 magnetization 0.1690145
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.110582 electrons x Angstroem
Tr[quadrupol] -14416.279085
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000358 eV
added-field ion interaction -3.280082 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71029E-01 rms(broyden)= 0.71029E-01
rms(prec ) = 0.85672E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4457
22.9679 8.2776 2.3261 2.3261 1.9700 1.9700 1.8722 1.4693 1.4693 1.2304
1.2304 0.9557 0.9557 0.7386 0.7386 0.7115 0.7115 0.6262 0.6262 0.5815
0.5203 0.3578 0.3578 0.3820 0.3707 0.1335 0.3318 0.3020 0.2883 0.2791
0.2073 0.2225 0.2435 0.2429 0.2348 0.1892 0.1809 0.1726 0.1698 0.1654
0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.37178571
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -400806.77296274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83108012
PAW double counting = 61850.43631038 -60229.30206745
entropy T*S EENTRO = 0.00058550
eigenvalues EBANDS = -2526.90102220
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39771906 eV
energy without entropy = -417.39830455 energy(sigma->0) = -417.39791422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11203
total energy-change (2. order) :-0.7256527E-01 (-0.3101142E-03)
number of electron 674.0000009 magnetization -0.0871618
augmentation part 200.2337284 magnetization -0.1243771
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.109639 electrons x Angstroem
Tr[quadrupol] -14416.139733
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000352 eV
added-field ion interaction -2.924972 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49605E-01 rms(broyden)= 0.49604E-01
rms(prec ) = 0.56656E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4437
23.3751 8.2360 2.4332 2.4332 1.9547 1.9547 1.9738 1.4812 1.4812 1.2701
1.2701 1.0218 1.0218 0.7386 0.7386 0.7356 0.7356 0.6262 0.6262 0.6058
0.5649 0.3578 0.3578 0.4115 0.3706 0.3706 0.1335 0.3096 0.2963 0.2874
0.2716 0.2073 0.2225 0.2439 0.2345 0.2402 0.1892 0.1809 0.1726 0.1698
0.1654 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.72690184
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -400803.06127003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75732538
PAW double counting = 61848.76396619 -60227.66036913
entropy T*S EENTRO = 0.00046609
eigenvalues EBANDS = -2530.93587631
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47028433 eV
energy without entropy = -417.47075042 energy(sigma->0) = -417.47043969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11433
total energy-change (2. order) :-0.3385861E-01 (-0.3140229E-03)
number of electron 674.0000009 magnetization -0.1289169
augmentation part 200.2332042 magnetization -0.0807564
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.126473 electrons x Angstroem
Tr[quadrupol] -14416.296238
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000468 eV
added-field ion interaction -3.751415 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33650E-01 rms(broyden)= 0.33649E-01
rms(prec ) = 0.35571E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4399
23.3238 8.4852 2.4671 2.3480 2.3480 1.9650 1.9650 1.5016 1.5016 1.2145
1.2145 1.1141 1.1141 0.7386 0.7386 0.7517 0.7517 0.6239 0.6239 0.6134
0.6134 0.5956 0.3578 0.3578 0.3893 0.3731 0.3497 0.1335 0.3070 0.2894
0.2894 0.2642 0.2073 0.2225 0.2446 0.2345 0.2388 0.1892 0.1809 0.1726
0.1698 0.1654 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.90034267
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -400807.18837781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73646131
PAW double counting = 61842.81332369 -60221.69266603
entropy T*S EENTRO = 0.00092030
eigenvalues EBANDS = -2526.01271871
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.50414294 eV
energy without entropy = -417.50506324 energy(sigma->0) = -417.50444971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10938
total energy-change (2. order) :-0.3170062E-01 (-0.1645378E-03)
number of electron 674.0000009 magnetization -0.0470413
augmentation part 200.2279957 magnetization 0.0086523
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.136001 electrons x Angstroem
Tr[quadrupol] -14416.308498
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000541 eV
added-field ion interaction -4.034032 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28771E-01 rms(broyden)= 0.28771E-01
rms(prec ) = 0.30906E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4445
23.1561 9.0640 2.7906 2.3172 2.3172 1.9767 1.9767 1.5730 1.5730 1.3280
1.3280 1.1276 1.1276 0.7386 0.7386 0.7815 0.7815 0.6538 0.6538 0.6647
0.6647 0.5892 0.3578 0.3578 0.4076 0.3681 0.3681 0.1335 0.3260 0.2996
0.2905 0.2813 0.2073 0.2552 0.2225 0.2445 0.2343 0.2379 0.1892 0.1809
0.1726 0.1698 0.1654 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.61765262
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -400809.01740202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71983416
PAW double counting = 61842.82806248 -60221.69537306
entropy T*S EENTRO = 0.00080281
eigenvalues EBANDS = -2523.92799219
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.53584356 eV
energy without entropy = -417.53664637 energy(sigma->0) = -417.53611116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11443
total energy-change (2. order) :-0.4237719E-01 (-0.1825405E-03)
number of electron 674.0000009 magnetization -0.1030639
augmentation part 200.2197233 magnetization -0.0689995
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.144740 electrons x Angstroem
Tr[quadrupol] -14416.251469
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000613 eV
added-field ion interaction -4.293268 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23428E-01 rms(broyden)= 0.23428E-01
rms(prec ) = 0.25548E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4365
23.4111 7.3893 2.9449 2.0988 2.0988 2.0611 1.4860 1.4860 1.3756 1.3756
0.8502 0.8502 0.6622 0.6622 0.6916 0.6916 0.6262 0.6262 0.5948 0.4140
0.4140 0.3825 0.3647 0.3647 0.1400 0.1653 0.1664 0.1693 0.1723 0.1831
0.1896 0.3120 0.2934 0.2888 0.2760 0.2194 0.2344 0.2365 0.2477 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.35834451
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -400809.97706667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69332756
PAW double counting = 61844.88974683 -60223.74457979
entropy T*S EENTRO = 0.00083888
eigenvalues EBANDS = -2522.73740370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.57822074 eV
energy without entropy = -417.57905962 energy(sigma->0) = -417.57850037
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11880
total energy-change (2. order) : 0.2816004E-01 (-0.1862706E-03)
number of electron 674.0000009 magnetization -0.0449293
augmentation part 200.2096812 magnetization 0.0043500
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.190233 electrons x Angstroem
Tr[quadrupol] -14416.794645
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001059 eV
added-field ion interaction -6.210247 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14151E-01 rms(broyden)= 0.14148E-01
rms(prec ) = 0.16388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4482
23.3132 8.6018 2.9563 2.1123 2.1123 1.7710 1.5808 1.5808 1.3926 1.3926
1.1613 0.7862 0.7862 0.7246 0.7246 0.6446 0.6446 0.6439 0.5161 0.5161
0.4140 0.3699 0.3699 0.3772 0.1444 0.3478 0.1653 0.1667 0.1691 0.1723
0.1831 0.1894 0.3120 0.2927 0.2889 0.2740 0.2194 0.2345 0.2345 0.2449
0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.44091994
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -400824.46795910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76586494
PAW double counting = 61834.07887229 -60212.85334225
entropy T*S EENTRO = 0.00122882
eigenvalues EBANDS = -2506.45421699
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55006071 eV
energy without entropy = -417.55128953 energy(sigma->0) = -417.55047031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11020
total energy-change (2. order) :-0.4331426E-01 (-0.7851535E-04)
number of electron 674.0000009 magnetization 0.0125340
augmentation part 200.2061357 magnetization 0.0414393
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.194652 electrons x Angstroem
Tr[quadrupol] -14416.676050
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001108 eV
added-field ion interaction -6.354510 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78132E-02 rms(broyden)= 0.78123E-02
rms(prec ) = 0.83817E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4734
23.1993 9.9925 2.9614 2.1186 2.1186 1.7275 1.7275 1.5526 1.5526 1.3878
1.3878 0.9804 0.8258 0.7656 0.7656 0.6372 0.6372 0.6415 0.5711 0.5711
0.4032 0.3845 0.3845 0.3672 0.3672 0.1440 0.1653 0.1667 0.1691 0.1723
0.1831 0.1894 0.3249 0.3091 0.2889 0.2889 0.2731 0.2195 0.2349 0.2349
0.2450 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.29660715
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -400823.16517675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72534872
PAW double counting = 61833.12666904 -60211.87978448
entropy T*S EENTRO = 0.00123800
eigenvalues EBANDS = -2507.63684829
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59337497 eV
energy without entropy = -417.59461296 energy(sigma->0) = -417.59378763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10956
total energy-change (2. order) :-0.4401413E-01 (-0.4815469E-04)
number of electron 674.0000009 magnetization 0.0237494
augmentation part 200.2025610 magnetization 0.0341990
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.197404 electrons x Angstroem
Tr[quadrupol] -14416.234311
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001140 eV
added-field ion interaction -13.512091 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54852E-02 rms(broyden)= 0.54848E-02
rms(prec ) = 0.60434E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4795
23.1698 10.6625 2.9227 2.1235 2.1235 2.0253 1.8560 1.8560 1.3834 1.3834
1.2013 1.2013 0.8198 0.7887 0.7887 0.6392 0.6392 0.6436 0.5806 0.5806
0.4750 0.3949 0.3949 0.3876 0.3667 0.3667 0.1476 0.1653 0.1669 0.1688
0.1722 0.1831 0.1895 0.3162 0.3055 0.2886 0.2886 0.2721 0.2193 0.2347
0.2347 0.2444 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.13899427
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -400822.81972278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68396280
PAW double counting = 61832.71283709 -60211.45166256
entropy T*S EENTRO = 0.00118968
eigenvalues EBANDS = -2500.84155923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63738910 eV
energy without entropy = -417.63857878 energy(sigma->0) = -417.63778566
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9842
total energy-change (2. order) :-0.2007110E-01 (-0.1545252E-04)
number of electron 674.0000009 magnetization 0.0270517
augmentation part 200.2015116 magnetization 0.0314064
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.207043 electrons x Angstroem
Tr[quadrupol] -14416.436547
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001254 eV
added-field ion interaction -10.465434 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66047E-02 rms(broyden)= 0.66040E-02
rms(prec ) = 0.88953E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4788
23.1391 11.0968 2.8946 2.1208 2.1208 2.2071 1.9690 1.9690 1.4005 1.4005
1.2601 1.2601 0.7718 0.7718 0.8043 0.7468 0.6283 0.6283 0.6183 0.5629
0.5629 0.4252 0.4026 0.3719 0.3719 0.3786 0.1481 0.3506 0.1653 0.1670
0.1688 0.1722 0.1830 0.1895 0.3131 0.2193 0.2347 0.2347 0.2451 0.2444
0.3023 0.2716 0.2856 0.2883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.18553753
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -400823.73327482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66453042
PAW double counting = 61832.02187896 -60210.75525723
entropy T*S EENTRO = 0.00114728
eigenvalues EBANDS = -2502.98059399
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.65746020 eV
energy without entropy = -417.65860748 energy(sigma->0) = -417.65784262
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9026
total energy-change (2. order) :-0.8870603E-02 (-0.7902210E-05)
number of electron 674.0000009 magnetization -0.0041854
augmentation part 200.2016380 magnetization -0.0035828
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.215952 electrons x Angstroem
Tr[quadrupol] -14416.580538
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001364 eV
added-field ion interaction -8.982824 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73333E-02 rms(broyden)= 0.73330E-02
rms(prec ) = 0.10561E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3638
19.4686 8.4490 2.1486 2.1486 2.3359 2.3359 1.8993 1.6613 1.0940 1.0940
1.0823 0.8703 0.6352 0.6352 0.6877 0.6877 0.6132 0.5742 0.5742 0.4641
0.3969 0.3774 0.3610 0.3244 0.1567 0.1652 0.1694 0.1694 0.1727 0.1894
0.2061 0.3095 0.2923 0.2880 0.2832 0.2721 0.2450 0.2450 0.2354 0.2354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.66803666
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -400825.09087796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65697732
PAW double counting = 61831.32464546 -60210.05621125
entropy T*S EENTRO = 0.00115708
eigenvalues EBANDS = -2503.10862975
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66633080 eV
energy without entropy = -417.66748788 energy(sigma->0) = -417.66671650
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8128
total energy-change (2. order) :-0.5927850E-03 (-0.3830669E-05)
number of electron 674.0000009 magnetization -0.0193349
augmentation part 200.2027257 magnetization -0.0131383
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.221182 electrons x Angstroem
Tr[quadrupol] -14416.698638
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001431 eV
added-field ion interaction -8.540457 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31862E-02 rms(broyden)= 0.31856E-02
rms(prec ) = 0.40430E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3771
19.4687 9.1775 2.5186 2.5186 2.1037 2.1037 2.0189 1.6875 1.1257 1.1257
1.1519 0.9446 0.6699 0.6699 0.6796 0.6796 0.6180 0.6180 0.5842 0.4851
0.4851 0.1310 0.3892 0.3769 0.3605 0.1652 0.1679 0.1679 0.1725 0.1903
0.2060 0.3229 0.3091 0.2889 0.2866 0.2734 0.2595 0.2333 0.2357 0.2448
0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.11033769
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -400826.74021187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65843012
PAW double counting = 61830.62964061 -60209.36251640
entropy T*S EENTRO = 0.00120760
eigenvalues EBANDS = -2501.90238299
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66692359 eV
energy without entropy = -417.66813119 energy(sigma->0) = -417.66732612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7949
total energy-change (2. order) :-0.2987235E-02 (-0.3849066E-05)
number of electron 674.0000009 magnetization -0.0198651
augmentation part 200.2029230 magnetization -0.0121095
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.226438 electrons x Angstroem
Tr[quadrupol] -14416.368884
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001500 eV
added-field ion interaction -16.175091 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28590E-02 rms(broyden)= 0.28586E-02
rms(prec ) = 0.30939E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3821
19.5356 9.7779 2.5962 2.5962 2.1371 2.1371 2.0189 1.6667 1.3020 1.1077
1.1077 0.9904 0.7674 0.6887 0.6887 0.6260 0.6260 0.5715 0.5715 0.5916
0.5847 0.1067 0.3925 0.3874 0.3630 0.3630 0.1653 0.1676 0.1676 0.1724
0.1900 0.2058 0.3167 0.3075 0.2862 0.2880 0.2723 0.2332 0.2357 0.2500
0.2447 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.47563420
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -400827.84702702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65706514
PAW double counting = 61830.22587839 -60208.95906322
entropy T*S EENTRO = 0.00124431
eigenvalues EBANDS = -2493.16221427
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66991082 eV
energy without entropy = -417.67115513 energy(sigma->0) = -417.67032559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7371
total energy-change (2. order) :-0.1111205E-02 (-0.2257252E-05)
number of electron 674.0000009 magnetization -0.0086025
augmentation part 200.2028259 magnetization -0.0013939
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.230303 electrons x Angstroem
Tr[quadrupol] -14416.252662
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001552 eV
added-field ion interaction -19.199661 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19349E-02 rms(broyden)= 0.19346E-02
rms(prec ) = 0.20399E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3889
19.5968 10.2285 2.8453 2.5743 2.1581 2.1581 2.0696 1.6880 1.4997 1.0643
1.0643 1.0541 0.9270 0.6461 0.6461 0.6443 0.6443 0.5989 0.5989 0.5854
0.5854 0.5251 0.1149 0.3941 0.3699 0.3699 0.1653 0.1676 0.1676 0.1724
0.1900 0.2056 0.3364 0.3138 0.2997 0.2892 0.2878 0.2720 0.2331 0.2357
0.2480 0.2446 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.45101263
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -400828.59567021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65789861
PAW double counting = 61829.98604371 -60208.71768408
entropy T*S EENTRO = 0.00125058
eigenvalues EBANDS = -2489.39244491
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67102203 eV
energy without entropy = -417.67227260 energy(sigma->0) = -417.67143889
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7043
total energy-change (2. order) :-0.7305295E-03 (-0.1734769E-05)
number of electron 674.0000009 magnetization 0.0038653
augmentation part 200.2023682 magnetization 0.0081300
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.233445 electrons x Angstroem
Tr[quadrupol] -14416.382469
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001594 eV
added-field ion interaction -17.372091 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10697E-02 rms(broyden)= 0.10692E-02
rms(prec ) = 0.11674E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3972
19.5758 10.7200 3.2937 2.4680 2.1024 2.1024 2.1418 1.7789 1.4159 1.1521
1.1521 1.1271 0.9927 0.6687 0.6687 0.7331 0.6545 0.6545 0.5992 0.5992
0.5723 0.5723 0.4336 0.1183 0.3868 0.3756 0.3622 0.1653 0.1676 0.1676
0.1725 0.1900 0.2056 0.3256 0.3127 0.2969 0.2882 0.2841 0.2718 0.2334
0.2357 0.2459 0.2459 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.27854038
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -400829.44801941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65941152
PAW double counting = 61829.86290948 -60208.59203690
entropy T*S EENTRO = 0.00125099
eigenvalues EBANDS = -2490.37238026
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67175256 eV
energy without entropy = -417.67300355 energy(sigma->0) = -417.67216955
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6734
total energy-change (2. order) :-0.5547193E-03 (-0.1061052E-05)
number of electron 674.0000009 magnetization 0.0056211
augmentation part 200.2019797 magnetization 0.0066528
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.235800 electrons x Angstroem
Tr[quadrupol] -14416.479161
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001627 eV
added-field ion interaction -16.140303 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88587E-03 rms(broyden)= 0.88528E-03
rms(prec ) = 0.10621E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2190
12.4029 8.9299 3.1986 2.0993 2.0993 2.0866 1.8357 1.2953 1.2953 1.1359
1.1359 0.9589 0.9127 0.6590 0.6590 0.5891 0.5891 0.6006 0.5836 0.5406
0.0840 0.4030 0.3818 0.3818 0.3552 0.1916 0.1652 0.1723 0.1670 0.1684
0.3141 0.3141 0.2901 0.2901 0.2721 0.2329 0.2360 0.2461 0.2461 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.51029564
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -400830.21433902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66071387
PAW double counting = 61829.85672646 -60208.58403237
entropy T*S EENTRO = 0.00125194
eigenvalues EBANDS = -2490.84149544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67230728 eV
energy without entropy = -417.67355921 energy(sigma->0) = -417.67272459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5813
total energy-change (2. order) :-0.3013152E-03 (-0.4069692E-06)
number of electron 674.0000009 magnetization 0.0017901
augmentation part 200.2018308 magnetization 0.0020311
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.236511 electrons x Angstroem
Tr[quadrupol] -14416.484864
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001636 eV
added-field ion interaction -16.188943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60621E-03 rms(broyden)= 0.60543E-03
rms(prec ) = 0.68204E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2222
12.4864 9.0457 3.3520 2.2848 2.2848 2.0504 1.8339 1.3221 1.3221 1.2049
1.2049 0.9497 0.9497 0.6425 0.6425 0.6066 0.6066 0.6156 0.6156 0.5498
0.0881 0.4291 0.4025 0.3739 0.3739 0.3425 0.1914 0.1652 0.1670 0.1685
0.1723 0.3152 0.3043 0.2884 0.2796 0.2723 0.2333 0.2357 0.2461 0.2461
0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.46164561
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -400830.40814529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66103248
PAW double counting = 61829.85992778 -60208.58615938
entropy T*S EENTRO = 0.00125018
eigenvalues EBANDS = -2490.60073161
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67260859 eV
energy without entropy = -417.67385877 energy(sigma->0) = -417.67302532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4630
total energy-change (2. order) :-0.3319683E-03 (-0.2768869E-06)
number of electron 674.0000009 magnetization 0.0019561
augmentation part 200.2019449 magnetization 0.0028098
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.237246 electrons x Angstroem
Tr[quadrupol] -14416.491152
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001647 eV
added-field ion interaction -16.239276 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44093E-03 rms(broyden)= 0.43989E-03
rms(prec ) = 0.53932E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2254
12.6403 9.0580 3.4555 2.3181 2.3181 2.1380 1.8244 1.3798 1.3798 1.3364
1.3364 0.9520 0.9520 0.7067 0.6333 0.6333 0.6126 0.6126 0.6210 0.5495
0.5495 0.0973 0.4022 0.3828 0.3828 0.3583 0.1909 0.1652 0.1667 0.1722
0.1689 0.3195 0.3140 0.3004 0.2881 0.2746 0.2718 0.2334 0.2356 0.2459
0.2459 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.41130290
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -400830.57864430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66085202
PAW double counting = 61829.82881794 -60208.55525723
entropy T*S EENTRO = 0.00125103
eigenvalues EBANDS = -2490.37983457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67294056 eV
energy without entropy = -417.67419159 energy(sigma->0) = -417.67335757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3791
total energy-change (2. order) :-0.1809322E-03 (-0.1283185E-06)
number of electron 674.0000009 magnetization -0.0010852
augmentation part 200.2019823 magnetization -0.0006942
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.237758 electrons x Angstroem
Tr[quadrupol] -14416.497324
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001654 eV
added-field ion interaction -16.274276 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42691E-03 rms(broyden)= 0.42585E-03
rms(prec ) = 0.57980E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2514
13.2721 9.5136 3.6138 2.3573 2.3573 2.1480 1.7934 1.3457 1.3457 1.5031
1.5031 0.9688 0.9504 0.8672 0.6360 0.6360 0.6323 0.6323 0.6429 0.6231
0.5554 0.4669 0.1003 0.4027 0.3905 0.3722 0.3574 0.1899 0.1722 0.1652
0.1667 0.1689 0.3155 0.3155 0.2973 0.2890 0.2690 0.2722 0.2334 0.2356
0.2457 0.2457 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.37629609
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -400830.74775458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66092345
PAW double counting = 61829.80218921 -60208.52851427
entropy T*S EENTRO = 0.00124919
eigenvalues EBANDS = -2490.17608222
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67312149 eV
energy without entropy = -417.67437068 energy(sigma->0) = -417.67353789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4019
total energy-change (2. order) :-0.1433553E-03 (-0.9958646E-07)
number of electron 674.0000009 magnetization -0.0033403
augmentation part 200.2020804 magnetization -0.0025735
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.238432 electrons x Angstroem
Tr[quadrupol] -14416.469347
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001663 eV
added-field ion interaction -17.031837 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42707E-03 rms(broyden)= 0.42600E-03
rms(prec ) = 0.57586E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2590
13.4110 9.6627 3.8327 2.4603 2.4603 2.0563 1.8939 1.7954 1.3334 1.3334
1.2674 1.2674 0.9472 0.9472 0.6302 0.6302 0.6199 0.6199 0.6677 0.6453
0.5453 0.5318 0.0993 0.4075 0.4075 0.3856 0.3612 0.3534 0.1899 0.1723
0.1653 0.1666 0.1690 0.3175 0.3128 0.2973 0.2890 0.2328 0.2358 0.2458
0.2458 0.2416 0.2688 0.2723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.61872521
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -400830.93916461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66092265
PAW double counting = 61829.74629443 -60208.47280585
entropy T*S EENTRO = 0.00125093
eigenvalues EBANDS = -2489.22705926
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67326485 eV
energy without entropy = -417.67451578 energy(sigma->0) = -417.67368182
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3736
total energy-change (2. order) :-0.1051315E-03 (-0.7312166E-07)
number of electron 674.0000009 magnetization -0.0011561
augmentation part 200.2021449 magnetization 0.0000005
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.239058 electrons x Angstroem
Tr[quadrupol] -14416.441335
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001672 eV
added-field ion interaction -17.789779 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32235E-03 rms(broyden)= 0.32094E-03
rms(prec ) = 0.38589E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2032
11.7013 6.4631 4.3361 2.4647 2.4647 1.7638 1.7638 1.5806 1.1976 1.1976
1.1664 1.0644 0.9494 0.6393 0.6393 0.7859 0.7470 0.6585 0.5927 0.5927
0.0857 0.4430 0.3870 0.3870 0.1727 0.1727 0.1654 0.1664 0.3513 0.3238
0.3183 0.3123 0.2997 0.2789 0.2724 0.2676 0.2297 0.2455 0.2370 0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.86077488
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -400831.13727119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66105544
PAW double counting = 61829.71606474 -60208.44283984
entropy T*S EENTRO = 0.00125327
eigenvalues EBANDS = -2488.27097893
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67336998 eV
energy without entropy = -417.67462325 energy(sigma->0) = -417.67378774
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3142
total energy-change (2. order) :-0.4824968E-04 (-0.4841756E-07)
number of electron 674.0000009 magnetization -0.0015524
augmentation part 200.2020672 magnetization -0.0009409
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.239566 electrons x Angstroem
Tr[quadrupol] -14416.449396
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001679 eV
added-field ion interaction -17.827621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16349E-03 rms(broyden)= 0.16068E-03
rms(prec ) = 0.17777E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2141
11.7446 5.8749 5.1953 2.9888 2.2983 1.8741 1.8741 1.5535 1.3360 1.3360
1.0989 1.0989 0.9277 0.6459 0.6459 0.8277 0.7372 0.6499 0.6499 0.5685
0.5153 0.0914 0.4440 0.3855 0.3855 0.1726 0.1726 0.1653 0.1664 0.3513
0.3198 0.3126 0.3003 0.2985 0.2298 0.2780 0.2689 0.2689 0.2370 0.2456
0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.82292565
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -400831.36110770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66153858
PAW double counting = 61829.76236058 -60208.48920841
entropy T*S EENTRO = 0.00125319
eigenvalues EBANDS = -2488.00975176
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67341823 eV
energy without entropy = -417.67467142 energy(sigma->0) = -417.67383596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2785
total energy-change (2. order) :-0.4370254E-04 (-0.2517391E-07)
number of electron 674.0000009 magnetization -0.0001399
augmentation part 200.2020580 magnetization 0.0004962
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.239689 electrons x Angstroem
Tr[quadrupol] -14416.451047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001681 eV
added-field ion interaction -17.836786 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14844E-03 rms(broyden)= 0.14537E-03
rms(prec ) = 0.15794E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2453
11.7191 6.4092 6.4092 3.0092 2.2698 1.9472 1.9472 1.5585 1.3927 1.3927
1.1028 1.1028 0.9301 0.6463 0.6463 0.8370 0.7478 0.7478 0.6667 0.5856
0.5856 0.0941 0.4458 0.1717 0.1717 0.1653 0.1664 0.3882 0.3840 0.3508
0.3440 0.3159 0.3123 0.2979 0.2280 0.2369 0.2377 0.2456 0.2864 0.2765
0.2669 0.2621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.81375902
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -400831.41359800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66156187
PAW double counting = 61829.76788795 -60208.49481015
entropy T*S EENTRO = 0.00125313
eigenvalues EBANDS = -2487.94808740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67346193 eV
energy without entropy = -417.67471506 energy(sigma->0) = -417.67387964
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3386
total energy-change (2. order) :-0.2588763E-04 (-0.5148447E-07)
number of electron 674.0000009 magnetization -0.0001860
augmentation part 200.2020289 magnetization 0.0000978
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.239058 electrons x Angstroem
Tr[quadrupol] -14416.925505
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001672 eV
added-field ion interaction -8.517439 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79515E-03 rms(broyden)= 0.79454E-03
rms(prec ) = 0.11624E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2421
11.8368 6.4080 6.4080 3.0506 2.2508 2.0005 2.0005 1.5377 1.4283 1.4283
1.3231 1.0615 0.9930 0.0266 0.6404 0.6404 0.8656 0.7677 0.7677 0.6666
0.6280 0.5938 0.5938 0.4211 0.1717 0.1717 0.1653 0.1663 0.3892 0.3755
0.3515 0.3356 0.3158 0.3116 0.2227 0.2978 0.2346 0.2373 0.2444 0.2565
0.2684 0.2785 0.2760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.13311496
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -400831.51156378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66178198
PAW double counting = 61829.77299199 -60208.49992307
entropy T*S EENTRO = 0.00125720
eigenvalues EBANDS = -2497.16971873
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67348782 eV
energy without entropy = -417.67474502 energy(sigma->0) = -417.67390688
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2349
total energy-change (2. order) :-0.1646178E-05 (-0.4477467E-08)
number of electron 674.0000009 magnetization -0.0001860
augmentation part 200.2020289 magnetization 0.0000978
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.238821 electrons x Angstroem
Tr[quadrupol] -14417.142057
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001669 eV
added-field ion interaction -4.233668 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.41688885
Ewald energy TEWEN = 350887.98793833
-Hartree energ DENC = -400831.49359340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66172267
PAW double counting = 61829.76330812 -60208.49020372
entropy T*S EENTRO = 0.00125670
eigenvalues EBANDS = -2501.47144032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67348946 eV
energy without entropy = -417.67474617 energy(sigma->0) = -417.67390837
--------------------------------------------------------------------------------------------------------
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 -73.7813 2 -73.7789 3 -73.7863 4 -73.7720 5 -73.7809
6 -73.7580 7 -73.7773 8 -73.7763 9 -73.7664 10 -73.7751
11 -73.7768 12 -73.7799 13 -73.7641 14 -73.7737 15 -73.7756
16 -73.7603 17 -74.2996 18 -74.2928 19 -74.3031 20 -74.2920
21 -74.2948 22 -74.2953 23 -74.2907 24 -74.2753 25 -74.2989
26 -74.3041 27 -74.2903 28 -74.2820 29 -74.3089 30 -74.3035
31 -74.2724 32 -74.3068 33 -74.3094 34 -74.2823 35 -74.3237
36 -74.2996 37 -74.2888 38 -74.2987 39 -74.2952 40 -74.2959
41 -74.2954 42 -74.3117 43 -74.3043 44 -74.2917 45 -74.2887
46 -74.2986 47 -74.3010 48 -74.2887 49 -73.9191 50 -73.7569
51 -73.9821 52 -73.7701 53 -73.7844 54 -73.8000 55 -73.7862
56 -73.8092 57 -73.7677 58 -73.7814 59 -73.7950 60 -73.7946
61 -73.8152 62 -73.7695 63 -73.8177 64 -73.8102 65 -41.2826
66 -41.0245 67 -39.8206 68 -40.2882 69 -77.7115 70 -76.7749
71 -76.6357 72 -76.7174 73 -94.9951
E-fermi : -0.1292 XC(G=0): -5.1582 alpha+bet : -5.3901
Fermi energy: -0.1292302911
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6487 1.00000
2 -22.3379 1.00000
3 -21.1794 1.00000
4 -21.0939 1.00000
5 -10.6706 1.00000
6 -9.9534 1.00000
7 -9.7296 1.00000
8 -9.2684 1.00000
9 -8.3722 1.00000
10 -7.9019 1.00000
11 -7.8931 1.00000
12 -7.8898 1.00000
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14 -7.8858 1.00000
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16 -7.4614 1.00000
17 -7.2574 1.00000
18 -7.2035 1.00000
19 -6.9712 1.00000
20 -6.9621 1.00000
21 -6.9563 1.00000
22 -6.8722 1.00000
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24 -6.8156 1.00000
25 -6.8147 1.00000
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27 -6.8059 1.00000
28 -6.7986 1.00000
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130 -4.0358 1.00000
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234 -2.2403 1.00000
235 -2.2321 1.00000
236 -2.2147 1.00000
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238 -2.1532 1.00000
239 -2.1515 1.00000
240 -2.1443 1.00000
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242 -2.1293 1.00000
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244 -2.0661 1.00000
245 -2.0641 1.00000
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250 -1.7783 1.00000
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255 -1.7155 1.00000
256 -1.7053 1.00000
257 -1.7004 1.00000
258 -1.6854 1.00000
259 -1.6805 1.00000
260 -1.6783 1.00000
261 -1.6746 1.00000
262 -1.6691 1.00000
263 -1.6474 1.00000
264 -1.6456 1.00000
265 -1.6425 1.00000
266 -1.6389 1.00000
267 -1.6363 1.00000
268 -1.6305 1.00000
269 -1.4812 1.00000
270 -1.4777 1.00000
271 -1.4748 1.00000
272 -1.4619 1.00000
273 -1.4542 1.00000
274 -1.4505 1.00000
275 -1.4206 1.00000
276 -1.4158 1.00000
277 -1.4048 1.00000
278 -1.4003 1.00000
279 -1.3879 1.00000
280 -1.3692 1.00000
281 -1.3529 1.00000
282 -1.3486 1.00000
283 -1.3466 1.00000
284 -1.3397 1.00000
285 -1.3207 1.00000
286 -1.3135 1.00000
287 -1.2982 1.00000
288 -1.2031 1.00000
289 -1.1984 1.00000
290 -1.1873 1.00000
291 -1.1840 1.00000
292 -1.1823 1.00000
293 -1.1772 1.00000
294 -1.1681 1.00000
295 -1.0839 1.00000
296 -1.0773 1.00000
297 -1.0720 1.00000
298 -0.9000 1.00000
299 -0.8936 1.00000
300 -0.8545 1.00000
301 -0.6882 1.00000
302 -0.6804 1.00000
303 -0.6686 1.00000
304 -0.6625 1.00000
305 -0.6592 1.00000
306 -0.6572 1.00000
307 -0.6061 1.00000
308 -0.6023 1.00000
309 -0.5651 1.00000
310 -0.4753 1.00000
311 -0.4673 1.00000
312 -0.4644 1.00000
313 -0.4589 1.00000
314 -0.4362 1.00000
315 -0.4022 1.00000
316 -0.3533 1.00000
317 -0.3413 1.00000
318 -0.2979 1.00001
319 -0.2656 1.00039
320 -0.2625 1.00053
321 -0.2583 1.00080
322 -0.1575 0.90365
323 -0.1503 0.82360
324 -0.1055 0.14455
325 -0.1029 0.11532
326 -0.0931 0.03279
327 -0.0896 0.01182
328 -0.0891 0.00923
329 -0.0856 -0.00648
330 -0.0836 -0.01358
331 -0.0815 -0.01983
332 -0.0794 -0.02485
333 -0.0788 -0.02597
334 -0.0720 -0.03438
335 -0.0578 -0.03071
336 -0.0289 -0.00784
337 -0.0273 -0.00703
338 -0.0249 -0.00598
339 0.1073 -0.00000
340 0.1248 -0.00000
341 0.1299 -0.00000
342 0.1350 -0.00000
343 0.1506 -0.00000
344 0.1533 -0.00000
345 0.1536 -0.00000
346 0.1624 -0.00000
347 0.1674 -0.00000
348 0.1703 -0.00000
349 0.1716 -0.00000
350 0.1758 -0.00000
351 0.1787 -0.00000
352 0.2067 -0.00000
353 0.2841 -0.00000
354 0.4393 -0.00000
355 0.4460 -0.00000
356 0.4536 -0.00000
357 0.4849 -0.00000
358 0.4854 -0.00000
359 0.4864 -0.00000
360 0.5584 -0.00000
361 0.8121 -0.00000
362 0.8178 -0.00000
363 0.8392 -0.00000
364 0.8895 -0.00000
365 1.9337 0.00000
366 1.9360 0.00000
367 1.9387 0.00000
368 1.9400 0.00000
369 1.9404 0.00000
370 1.9416 0.00000
371 2.1925 0.00000
372 2.2079 0.00000
373 2.2304 0.00000
374 2.2425 0.00000
375 2.2534 0.00000
376 2.2669 0.00000
377 2.2712 0.00000
378 2.2796 0.00000
379 2.4074 0.00000
380 2.4587 0.00000
381 2.4649 0.00000
382 2.4703 0.00000
383 2.4746 0.00000
384 2.4872 0.00000
385 2.5202 0.00000
386 2.6036 0.00000
387 2.6111 0.00000
388 2.6315 0.00000
389 2.9443 0.00000
390 2.9475 0.00000
391 2.9603 0.00000
392 3.5448 0.00000
393 3.5683 0.00000
394 3.5751 0.00000
395 3.5851 0.00000
396 3.6217 0.00000
397 3.6687 0.00000
398 4.2497 0.00000
399 4.3798 0.00000
400 4.4210 0.00000
401 4.5341 0.00000
402 4.5541 0.00000
403 4.6310 0.00000
404 4.7410 0.00000
405 5.0489 0.00000
406 5.1860 0.00000
407 5.2581 0.00000
408 5.3467 0.00000
409 5.4007 0.00000
410 5.4201 0.00000
411 5.4428 0.00000
412 5.4671 0.00000
413 5.5116 0.00000
414 5.5508 0.00000
415 5.7410 0.00000
416 5.8308 0.00000
417 5.8954 0.00000
418 5.9323 0.00000
419 5.9326 0.00000
420 5.9658 0.00000
421 6.0351 0.00000
422 6.0851 0.00000
423 6.0971 0.00000
424 6.2779 0.00000
425 6.3118 0.00000
426 6.4014 0.00000
427 6.4329 0.00000
428 6.4583 0.00000
429 6.5229 0.00000
430 6.5421 0.00000
431 6.6055 0.00000
432 6.7297 0.00000
433 6.7696 0.00000
434 6.7922 0.00000
435 6.8338 0.00000
436 6.8573 0.00000
437 6.9206 0.00000
438 7.0598 0.00000
439 7.1389 0.00000
440 7.1991 0.00000
441 7.2213 0.00000
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443 7.2553 0.00000
444 7.2738 0.00000
445 7.2930 0.00000
446 7.3493 0.00000
447 7.4229 0.00000
448 7.4502 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.6486 1.00000
2 -22.3378 1.00000
3 -21.1792 1.00000
4 -21.0938 1.00000
5 -10.6706 1.00000
6 -9.9531 1.00000
7 -9.4862 1.00000
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10 -8.1985 1.00000
11 -8.1938 1.00000
12 -8.1322 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.65648
E6 (eV) : -19.9041
E8 (eV) : -17.7523
% 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 386563.40864385749.15841************ -279.20200 129.29599 176.80421
Hartree396788.20250396134.82519************ -145.31056 106.47880 183.12273
E(xc) -2990.53212 -2991.21738 -3010.52030 -0.51345 0.09754 -0.11102
Local ************************801322.81220 401.56248 -230.26187 -360.09789
n-local 306.93972 307.45488 241.93775 -0.66154 -0.53966 -0.72871
augment 3335.75913 3336.69634 3451.87103 0.90861 -0.81654 -0.08393
Kinetic 9848.08923 9853.91655 10183.59355 22.18001 -4.68889 1.07172
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.62581 -39.55786 -26.60862 0.00918 -0.01033 -0.03675
-------------------------------------------------------------------------------------
Total -65.56540 -65.43051 0.10572 -1.02727 -0.44497 -0.05963
in kB -33.96662 -33.89674 0.05477 -0.53218 -0.23052 -0.03089
external pressure = -22.60 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
-----------------------------------------------------------------------------------------------
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0.145E+02 -.933E+01 -.757E+03 -.145E+02 0.928E+01 0.757E+03 -.762E-04 0.443E-01 0.261E+00 -.255E-03 -.951E-03 0.538E-01
0.168E+02 0.107E+02 -.793E+03 -.165E+02 -.106E+02 0.793E+03 -.284E+00 -.140E+00 -.207E-01 0.781E-03 0.385E-03 0.541E-01
0.614E+01 -.426E+01 -.773E+03 -.615E+01 0.425E+01 0.773E+03 0.896E-02 0.162E-01 0.373E+00 0.624E-03 -.376E-03 0.541E-01
-.497E+00 0.156E+02 -.772E+03 0.544E+00 -.156E+02 0.771E+03 -.537E-01 -.120E-01 0.424E+00 -.637E-03 0.265E-03 0.537E-01
-.140E+01 -.202E+01 -.782E+03 0.142E+01 0.203E+01 0.781E+03 -.118E-01 -.115E-01 0.413E+00 0.559E-04 0.979E-04 0.540E-01
0.478E+01 0.105E+02 -.777E+03 -.479E+01 -.106E+02 0.776E+03 0.998E-02 0.245E-01 0.385E+00 0.121E-03 0.811E-03 0.543E-01
0.674E+01 -.658E+01 -.772E+03 -.671E+01 0.661E+01 0.772E+03 -.338E-01 -.136E-01 0.445E+00 -.138E-03 -.531E-03 0.539E-01
-.140E+02 -.817E+01 -.768E+03 0.140E+02 0.816E+01 0.768E+03 0.224E-01 0.115E-01 0.381E+00 0.221E-03 0.268E-04 0.537E-01
-.159E+02 0.127E+02 -.744E+03 0.159E+02 -.128E+02 0.744E+03 0.160E-01 0.513E-01 0.385E+00 -.598E-03 0.169E-03 0.537E-01
-.693E+01 -.142E+02 -.736E+03 0.695E+01 0.142E+02 0.736E+03 -.877E-02 -.802E-02 0.255E+00 -.595E-03 -.524E-03 0.536E-01
-.660E+01 0.515E+01 -.772E+03 0.661E+01 -.520E+01 0.772E+03 -.246E-02 0.467E-01 0.474E+00 0.652E-03 0.367E-03 0.543E-01
-.701E+01 -.122E+02 -.775E+03 0.699E+01 0.122E+02 0.774E+03 0.146E-01 0.125E-01 0.423E+00 0.256E-03 0.178E-03 0.540E-01
0.518E-01 -.632E+00 -.780E+03 -.883E-01 0.654E+00 0.779E+03 0.510E-01 -.841E-02 0.435E+00 0.678E-03 0.480E-03 0.546E-01
0.149E+01 -.177E+02 -.761E+03 -.154E+01 0.177E+02 0.761E+03 0.502E-01 -.185E-01 0.475E+00 -.179E-03 -.509E-03 0.541E-01
-.450E+01 0.444E+01 -.781E+03 0.450E+01 -.444E+01 0.781E+03 0.508E-02 -.889E-04 0.351E+00 -.162E-03 -.135E-04 0.539E-01
-.247E+02 0.368E+02 -.239E+04 0.250E+02 -.371E+02 0.239E+04 -.314E+00 0.337E+00 0.229E+01 -.869E-03 -.123E-03 0.177E-01
0.168E+02 0.780E+02 -.258E+04 -.167E+02 -.783E+02 0.258E+04 -.101E+00 0.306E+00 0.987E+00 -.887E-03 0.238E-03 0.170E-01
0.759E+02 0.480E+02 -.247E+04 -.763E+02 -.484E+02 0.247E+04 0.337E+00 0.371E+00 0.249E+01 -.544E-03 -.272E-03 0.154E-01
-.290E+02 0.629E+02 -.259E+04 0.290E+02 -.630E+02 0.259E+04 -.393E-01 0.666E-01 0.641E+00 -.429E-03 0.142E-04 0.169E-01
0.166E+02 -.903E+02 -.250E+04 -.164E+02 0.909E+02 0.250E+04 -.218E+00 -.558E+00 0.894E+00 -.528E-03 -.435E-03 0.177E-01
0.714E+01 -.245E+02 -.263E+04 -.716E+01 0.246E+02 0.263E+04 0.271E-01 -.821E-02 0.885E+00 0.109E-03 -.474E-03 0.172E-01
0.498E+02 -.454E+02 -.258E+04 -.500E+02 0.456E+02 0.258E+04 0.160E+00 -.222E+00 0.814E+00 0.375E-04 -.852E-03 0.174E-01
0.475E+01 0.100E+02 -.263E+04 -.475E+01 -.100E+02 0.263E+04 -.686E-02 0.353E-01 0.959E+00 -.452E-03 -.178E-03 0.172E-01
0.260E+02 0.328E+02 -.262E+04 -.261E+02 -.331E+02 0.262E+04 0.124E+00 0.284E+00 0.113E+01 0.444E-03 0.584E-03 0.169E-01
0.250E+02 0.117E+02 -.261E+04 -.252E+02 -.117E+02 0.261E+04 0.280E+00 0.310E-01 0.111E+01 0.882E-03 -.277E-04 0.169E-01
-.147E+02 0.177E+02 -.263E+04 0.146E+02 -.177E+02 0.263E+04 0.277E-01 0.334E-02 0.958E+00 0.881E-03 0.251E-03 0.172E-01
-.677E+02 0.158E+02 -.256E+04 0.678E+02 -.158E+02 0.256E+04 -.108E+00 -.297E-01 0.675E+00 0.544E-03 0.242E-03 0.170E-01
-.840E+01 -.738E+01 -.263E+04 0.839E+01 0.734E+01 0.263E+04 0.155E-01 0.600E-01 0.978E+00 0.284E-04 0.579E-03 0.172E-01
-.507E+02 -.716E+02 -.256E+04 0.508E+02 0.716E+02 0.256E+04 -.503E-01 0.509E-01 0.261E+00 0.916E-04 0.248E-03 0.169E-01
-.362E+01 -.429E+02 -.262E+04 0.366E+01 0.428E+02 0.262E+04 -.343E-01 0.792E-01 0.939E+00 0.313E-03 0.311E-03 0.174E-01
-.195E+02 -.250E+02 -.262E+04 0.194E+02 0.250E+02 0.262E+04 0.884E-01 0.306E-01 0.971E+00 0.410E-03 -.117E-03 0.171E-01
-.586E+02 0.841E+02 -.290E+03 0.641E+02 -.913E+02 0.289E+03 -.517E+01 0.679E+01 -.315E-01 -.987E-04 0.663E-04 -.155E-02
-.563E+02 -.752E+02 -.275E+03 0.611E+02 0.822E+02 0.273E+03 -.460E+01 -.657E+01 0.200E+01 -.825E-04 -.482E-04 -.147E-02
-.371E+02 0.979E+01 -.312E+03 0.444E+02 -.105E+02 0.313E+03 -.747E+01 0.732E+00 -.115E+01 -.283E-03 0.212E-04 -.156E-02
0.380E+02 -.878E+02 -.318E+03 -.400E+02 0.954E+02 0.319E+03 0.194E+01 -.780E+01 -.890E+00 0.351E-04 -.274E-03 -.155E-02
0.434E+00 0.308E+02 -.173E+04 -.400E+02 -.296E+02 0.174E+04 0.394E+02 -.140E+01 -.779E+01 -.528E-03 -.451E-04 -.960E-02
0.162E+03 0.441E+02 -.186E+04 -.189E+03 -.773E+02 0.186E+04 0.261E+02 0.332E+02 0.113E+01 -.244E-03 -.459E-04 -.989E-02
-.318E+03 0.308E+02 -.147E+04 0.366E+03 -.302E+02 0.146E+04 -.483E+02 -.751E+00 0.104E+02 -.651E-04 0.332E-04 -.955E-02
0.154E+03 -.253E+03 -.149E+04 -.180E+03 0.298E+03 0.149E+04 0.262E+02 -.436E+02 -.708E+00 -.241E-03 -.120E-04 -.964E-02
0.789E+02 0.221E+03 -.155E+04 -.822E+02 -.227E+03 0.155E+04 0.390E+01 0.549E+01 -.230E+01 -.174E-03 0.138E-03 -.959E-02
-----------------------------------------------------------------------------------------------
-.320E+02 0.133E+02 -.237E+01 0.711E-13 0.568E-12 -.293E-10 0.320E+02 -.133E+02 0.188E+00 -.166E-02 -.116E-03 0.219E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.05164 6.38764 29.05041 -0.001656 -0.000573 0.004572
9.66688 8.78565 29.04841 -0.001021 0.001054 -0.000843
8.28208 6.38771 29.05168 0.001944 0.003079 0.006666
6.89524 8.78757 29.04595 -0.000167 0.000272 -0.000523
12.43881 3.98505 0.00126 0.002314 0.001053 0.015037
11.05236 1.58608 29.04827 0.000959 0.004217 0.012856
9.66729 3.98550 29.04717 0.001533 0.000732 0.004641
2.73722 1.58705 0.00073 0.004925 0.004454 0.019309
15.21008 8.78845 29.04883 -0.001586 0.001476 -0.004337
13.82343 6.38742 29.05208 -0.003806 -0.003256 0.006427
12.43851 8.78698 29.04776 0.000057 -0.000442 0.001001
5.50988 6.38749 0.00047 0.000180 0.001768 0.001760
8.28240 1.58485 29.04853 0.001415 0.000751 0.008410
6.89579 3.98588 0.00004 -0.002111 -0.000535 -0.003106
5.50927 1.58483 0.00044 -0.006497 -0.000508 0.012546
4.12273 3.98587 29.05082 -0.004156 -0.001772 0.018800
12.43834 7.18315 2.29404 -0.001487 0.000209 -0.026827
11.05466 4.78482 2.29273 -0.003413 -0.000184 -0.019380
9.66744 7.18477 2.29926 0.004258 -0.000995 -0.027078
13.82875 4.78178 2.30454 -0.003342 -0.000999 -0.017011
11.05143 9.58551 2.29364 0.003048 -0.002740 -0.024555
4.12407 2.38946 2.30627 0.007276 -0.004038 0.000326
8.28349 9.58737 2.29058 0.003946 -0.004255 -0.022125
12.45004 2.39007 2.30500 -0.001826 -0.005614 -0.020172
8.28114 4.78530 2.29302 0.009380 -0.008553 -0.038543
6.89660 7.18498 2.29466 0.004313 0.003535 -0.040230
5.50712 4.78305 2.29892 0.007437 -0.000375 -0.043993
15.21016 7.18042 2.29265 -0.004092 0.011248 -0.041082
9.66928 2.38459 2.29461 0.003352 0.002682 -0.022724
13.82473 9.58704 2.29373 -0.001651 0.003019 -0.028512
6.88947 2.38706 2.29519 0.008649 -0.010721 -0.032292
16.59848 9.58787 2.29124 0.004406 0.014077 -0.038167
5.50265 3.18266 4.56283 -0.012267 0.008908 -0.005936
4.12624 5.58132 4.55834 0.003938 -0.007348 -0.003205
2.75646 3.18823 4.58975 -0.002370 0.007838 0.014508
12.43669 5.57901 4.55165 -0.002386 0.003104 -0.011330
6.89930 0.78191 4.54960 -0.007727 0.003632 -0.012532
11.05613 7.98145 4.54978 0.002574 0.000171 -0.015451
4.12376 0.77607 4.55243 -0.003958 -0.002924 -0.003698
13.82820 7.98497 4.54349 0.001925 0.007774 -0.026942
9.66735 5.57655 4.55458 0.005270 -0.004682 -0.017219
8.28550 3.17429 4.54111 0.008918 -0.009083 -0.038857
6.90163 5.58422 4.54576 0.010071 0.022251 -0.055690
11.05784 3.17744 4.54798 0.015462 -0.003697 -0.011180
8.28001 7.98173 4.55041 0.001472 0.011689 -0.022654
1.35295 0.78278 4.54777 0.015066 0.013531 -0.005869
5.50796 7.98846 4.53945 -0.000602 0.027611 -0.048857
9.66955 0.78115 4.55358 0.010145 0.007509 -0.020609
6.91330 3.96842 6.79048 -0.019093 0.010545 -0.024701
5.51441 1.55660 6.84250 -0.018944 -0.001663 0.030920
4.12039 3.99039 6.90165 -0.053518 0.006348 0.086822
8.28780 1.56800 6.85676 0.002036 -0.009987 0.019190
5.52608 6.40434 6.81746 -0.020961 0.025470 -0.002549
15.21223 8.77890 6.84793 0.001787 0.017939 0.022332
13.81246 6.39190 6.82997 -0.003754 0.024709 0.034181
12.44094 8.77447 6.84520 -0.005113 0.005321 0.031099
2.73472 1.55841 6.84747 0.007519 0.019530 0.056265
12.42452 3.97491 6.84750 -0.000078 0.010796 0.050636
11.05370 1.57243 6.84793 0.007365 0.006765 0.034527
9.67662 3.97393 6.85129 0.013865 0.004878 0.013093
9.66827 8.76865 6.84616 0.003245 0.016938 0.035586
8.29244 6.37790 6.86454 0.028256 0.036517 -0.026241
6.89952 8.77454 6.84467 0.007431 0.023349 0.024741
11.04974 6.37449 6.84854 0.009132 0.012342 0.034821
7.60091 3.54172 9.41831 0.282602 -0.420874 -0.257925
7.56094 5.06782 9.18273 0.198040 0.401404 -0.159561
5.34953 4.37547 9.35649 -0.115915 -0.004158 -0.122520
4.15792 5.39611 9.31339 -0.049752 -0.213682 -0.122583
6.99917 4.30268 9.41592 -0.173281 -0.271210 0.089104
4.36808 4.44183 9.20661 -0.283843 -0.015848 0.098962
8.69007 4.31770 11.60944 0.054946 -0.214355 0.273061
6.56166 5.51530 11.94256 -0.529499 0.612694 0.311501
7.27258 4.26794 11.92726 0.579412 -0.178114 0.093905
-----------------------------------------------------------------------------------
total drift: 0.000403 0.000415 0.010907
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.3299683105 eV
energy without entropy= -455.3312250143 energy(sigma->0) = -455.33038721
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.213 7.203 7.791
5 0.375 0.214 7.202 7.791
6 0.375 0.213 7.204 7.792
7 0.375 0.213 7.203 7.791
8 0.375 0.214 7.202 7.791
9 0.375 0.213 7.204 7.792
10 0.375 0.213 7.203 7.791
11 0.375 0.213 7.203 7.791
12 0.375 0.214 7.202 7.791
13 0.375 0.213 7.204 7.792
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.213 7.203 7.791
17 0.365 0.273 7.197 7.836
18 0.365 0.273 7.198 7.836
19 0.366 0.273 7.197 7.835
20 0.365 0.273 7.198 7.836
21 0.365 0.273 7.197 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.365 0.272 7.200 7.836
25 0.366 0.273 7.197 7.836
26 0.366 0.274 7.197 7.836
27 0.365 0.273 7.198 7.837
28 0.365 0.273 7.199 7.837
29 0.366 0.273 7.195 7.834
30 0.365 0.273 7.196 7.834
31 0.365 0.273 7.200 7.838
32 0.365 0.273 7.196 7.834
33 0.366 0.276 7.195 7.837
34 0.366 0.273 7.199 7.838
35 0.366 0.274 7.191 7.831
36 0.366 0.274 7.198 7.837
37 0.365 0.273 7.199 7.837
38 0.365 0.273 7.198 7.836
39 0.365 0.273 7.198 7.837
40 0.366 0.274 7.199 7.839
41 0.365 0.272 7.198 7.836
42 0.367 0.275 7.197 7.839
43 0.367 0.275 7.199 7.840
44 0.366 0.273 7.199 7.838
45 0.365 0.272 7.200 7.837
46 0.366 0.273 7.198 7.837
47 0.367 0.275 7.199 7.840
48 0.366 0.274 7.199 7.839
49 0.371 0.227 7.212 7.809
50 0.374 0.213 7.210 7.798
51 0.352 0.226 7.182 7.760
52 0.376 0.216 7.206 7.798
53 0.377 0.217 7.217 7.811
54 0.376 0.216 7.201 7.794
55 0.377 0.217 7.210 7.804
56 0.376 0.217 7.200 7.793
57 0.374 0.213 7.207 7.794
58 0.375 0.214 7.206 7.795
59 0.376 0.216 7.201 7.793
60 0.377 0.218 7.205 7.799
61 0.377 0.217 7.199 7.793
62 0.378 0.218 7.209 7.805
63 0.377 0.217 7.199 7.794
64 0.377 0.217 7.200 7.794
65 1.171 0.642 0.363 2.176
66 1.156 0.639 0.356 2.151
67 1.152 0.717 0.347 2.216
68 1.164 0.617 0.345 2.126
69 0.147 0.645 0.000 0.792
70 0.147 0.639 0.000 0.786
71 0.155 0.624 0.000 0.779
72 0.155 0.626 0.000 0.780
73 0.520 0.700 0.113 1.333
--------------------------------------------------
tot 29.46 21.49 462.36 513.30
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): 4781.155
User time (sec): 4520.294
System time (sec): 260.861
Elapsed time (sec): 4786.530
Maximum memory used (kb): 211996.
Average memory used (kb): N/A
Minor page faults: 479085
Major page faults: 7
Voluntary context switches: 2895