iterations/neb0_image01_iter31_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 21:22:36
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 2.81
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 16 2.77 6 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 5 2.77 14 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 5 2.77 9 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 2 2.77 13 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 1.000- 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 8 2.77 2 2.77 16 2.77 14 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 2.77 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 2.81
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 2.76 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 31 2.77 34 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 26 2.77 34 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 2.78 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 2.77 29 2.77 48 2.77 23 2.77 26 2.77 30 2.77 24 2.78
28 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 2.78 37 2.78
43 2.78 42 2.78 50 2.80 51 2.84
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 2.77 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 36 2.77 18 2.77 19 2.77 42 2.77 44 2.77 45 2.78
38 2.78 64 2.79 60 2.80 62 2.80
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 2.76 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 46 2.77 23 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 44 2.76 32 2.77 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 2.81 63 2.81
48 0.831 0.081 0.157- 47 2.76 42 2.76 40 2.77 44 2.77 30 2.77 32 2.77 29 2.77 46 2.77
37 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 49 2.79 37 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 2.84
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 2.81
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 50 2.76 64 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 2.80
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 60 2.77 58 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 2.41 49 2.75
66 0.418 0.528 0.316- 69 0.97 65 1.54 67 2.32 49 2.71 62 2.76
67 0.254 0.456 0.322- 70 0.99 68 1.57 66 2.32 65 2.41 51 2.77
68 0.094 0.562 0.321- 70 0.98 67 1.57
69 0.408 0.448 0.324- 65 0.97 66 0.97
70 0.163 0.462 0.317- 68 0.98 67 0.99
71 0.559 0.449 0.400-
72 0.304 0.575 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)
0.664171750 0.665271320 0.999924530
0.414400310 0.915019780 0.999851300
0.414368350 0.665283660 0.999970380
0.164306360 0.915222640 0.999765880
0.914415190 0.415038750 0.000043950
0.914282090 0.165193870 0.999853610
0.664407480 0.415085820 0.999810760
0.164235420 0.165299560 0.000026480
0.914229230 0.915316220 0.999866730
0.914189370 0.665243120 0.999985020
0.664322650 0.915160030 0.999830360
0.164337170 0.665257460 0.000011630
0.664508500 0.165059810 0.999860810
0.414402360 0.415125970 0.999994710
0.414373730 0.165054280 0.000013760
0.164280300 0.415122700 0.999945050
0.747828600 0.748115860 0.078950240
0.747918280 0.498329640 0.078906930
0.497824500 0.748284730 0.079133090
0.998290260 0.498008990 0.079319260
0.497634760 0.998322500 0.078936840
0.247551290 0.248855790 0.079389240
0.247881460 0.998519260 0.078829820
0.998499320 0.248920930 0.079337530
0.497746660 0.498368950 0.078910740
0.247893730 0.748309890 0.078968610
0.247653350 0.498145680 0.079109830
0.997966840 0.747845080 0.078892970
0.747954020 0.248357210 0.078974100
0.747685500 0.998488690 0.078939070
0.497103730 0.248595990 0.078987010
0.997833150 0.998591960 0.078848160
0.330561360 0.331478020 0.157064640
0.081521710 0.581295190 0.156905530
0.082593250 0.332062320 0.158012890
0.831203510 0.581048930 0.156677580
0.581558550 0.081435040 0.156609030
0.581587010 0.831267650 0.156610930
0.331527290 0.080817230 0.156710370
0.831421880 0.831652950 0.156387880
0.581563500 0.580787000 0.156779060
0.582035740 0.330580020 0.156301010
0.331708870 0.581624640 0.156448870
0.831931880 0.330920120 0.156551240
0.331165970 0.831305970 0.156631090
0.081273200 0.081542110 0.156547470
0.080768810 0.832046550 0.156234570
0.831481450 0.081364500 0.156739420
0.416849520 0.413315220 0.233697570
0.416280710 0.162122670 0.235542540
0.163740710 0.415676760 0.237615340
0.665890550 0.163279840 0.236025820
0.164870780 0.667070470 0.234642570
0.914915950 0.914341200 0.235725430
0.912953090 0.665750790 0.235100780
0.665180850 0.913870750 0.235631420
0.165501460 0.162338710 0.235725540
0.913649910 0.413997200 0.235722210
0.915116750 0.163772970 0.235726450
0.665867380 0.413893360 0.235835350
0.415399930 0.913270490 0.235665500
0.415830400 0.664307400 0.236284550
0.165368620 0.913894600 0.235611970
0.664683910 0.663912280 0.235747360
0.501328070 0.368870890 0.323989090
0.418064400 0.527658380 0.316049900
0.254414920 0.455743930 0.321953660
0.093959720 0.562022320 0.320502920
0.407713500 0.447879440 0.323830650
0.162527950 0.462435230 0.317002250
0.559205210 0.449471800 0.399827330
0.304434980 0.574588620 0.411173060
0.434015200 0.444789750 0.410752160
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)
0.66417175 0.66527132 0.99992453
0.41440031 0.91501978 0.99985130
0.41436835 0.66528366 0.99997038
0.16430636 0.91522264 0.99976588
0.91441519 0.41503875 0.00004395
0.91428209 0.16519387 0.99985361
0.66440748 0.41508582 0.99981076
0.16423542 0.16529956 0.00002648
0.91422923 0.91531622 0.99986673
0.91418937 0.66524312 0.99998502
0.66432265 0.91516003 0.99983036
0.16433717 0.66525746 0.00001163
0.66450850 0.16505981 0.99986081
0.41440236 0.41512597 0.99999471
0.41437373 0.16505428 0.00001376
0.16428030 0.41512270 0.99994505
0.74782860 0.74811586 0.07895024
0.74791828 0.49832964 0.07890693
0.49782450 0.74828473 0.07913309
0.99829026 0.49800899 0.07931926
0.49763476 0.99832250 0.07893684
0.24755129 0.24885579 0.07938924
0.24788146 0.99851926 0.07882982
0.99849932 0.24892093 0.07933753
0.49774666 0.49836895 0.07891074
0.24789373 0.74830989 0.07896861
0.24765335 0.49814568 0.07910983
0.99796684 0.74784508 0.07889297
0.74795402 0.24835721 0.07897410
0.74768550 0.99848869 0.07893907
0.49710373 0.24859599 0.07898701
0.99783315 0.99859196 0.07884816
0.33056136 0.33147802 0.15706464
0.08152171 0.58129519 0.15690553
0.08259325 0.33206232 0.15801289
0.83120351 0.58104893 0.15667758
0.58155855 0.08143504 0.15660903
0.58158701 0.83126765 0.15661093
0.33152729 0.08081723 0.15671037
0.83142188 0.83165295 0.15638788
0.58156350 0.58078700 0.15677906
0.58203574 0.33058002 0.15630101
0.33170887 0.58162464 0.15644887
0.83193188 0.33092012 0.15655124
0.33116597 0.83130597 0.15663109
0.08127320 0.08154211 0.15654747
0.08076881 0.83204655 0.15623457
0.83148145 0.08136450 0.15673942
0.41684952 0.41331522 0.23369757
0.41628071 0.16212267 0.23554254
0.16374071 0.41567676 0.23761534
0.66589055 0.16327984 0.23602582
0.16487078 0.66707047 0.23464257
0.91491595 0.91434120 0.23572543
0.91295309 0.66575079 0.23510078
0.66518085 0.91387075 0.23563142
0.16550146 0.16233871 0.23572554
0.91364991 0.41399720 0.23572221
0.91511675 0.16377297 0.23572645
0.66586738 0.41389336 0.23583535
0.41539993 0.91327049 0.23566550
0.41583040 0.66430740 0.23628455
0.16536862 0.91389460 0.23561197
0.66468391 0.66391228 0.23574736
0.50132807 0.36887089 0.32398909
0.41806440 0.52765838 0.31604990
0.25441492 0.45574393 0.32195366
0.09395972 0.56202232 0.32050292
0.40771350 0.44787944 0.32383065
0.16252795 0.46243523 0.31700225
0.55920521 0.44947180 0.39982733
0.30443498 0.57458862 0.41117306
0.43401520 0.44478975 0.41075216
position of ions in cartesian coordinates (Angst):
11.05150364 6.38762706 29.05021814
9.66678077 8.78559609 29.04809064
8.28202682 6.38774554 29.05155020
6.89513879 8.78754386 29.04560898
12.43877587 3.98500983 0.00127685
11.05229768 1.58611502 29.04815775
9.66722642 3.98546178 29.04691285
2.73719142 1.58712981 0.00076931
15.20997715 8.78844237 29.04853892
13.82326757 6.38735630 29.05197552
12.43842214 8.78694271 29.04748228
5.50981098 6.38749398 0.00033788
8.28233980 1.58482784 29.04836692
6.89566731 3.98584728 29.05225704
5.50909006 1.58477474 0.00039976
4.12257101 3.98581588 29.05081430
12.43824328 7.18306196 2.29369480
11.05456020 4.78473038 2.29243654
9.66740903 7.18468337 2.29900703
13.82863171 4.78165164 2.30441572
11.05137720 9.58543022 2.29330550
4.12409586 2.38939803 2.30644881
8.28347816 9.58731942 2.29019631
12.45014241 2.39002347 2.30494651
8.28115047 4.78510781 2.29254723
6.89659114 7.18492495 2.29422849
5.50715336 4.78296408 2.29833127
15.20999978 7.18046206 2.29203097
9.66924686 2.38461089 2.29438799
13.82458593 9.58702590 2.29337028
6.88941853 2.38690355 2.29476306
16.59852029 9.58801745 2.29072913
5.50243235 3.18269841 4.56310643
4.12620366 5.58132716 4.55848390
2.75647384 3.18830859 4.59065538
12.43648541 5.57896268 4.55186141
6.89911233 0.78190153 4.54986986
11.05608722 7.98144693 4.54992506
4.12361604 0.77596961 4.55281403
13.82811724 7.98514640 4.54344492
9.66729968 5.57644775 4.55480964
8.28552555 3.17407623 4.54092114
6.90182989 5.58449038 4.54521683
11.05798430 3.17734171 4.54819092
8.27990670 7.98181486 4.55051076
1.35309240 0.78292957 4.54808140
5.50788389 7.98892557 4.53899090
9.66959140 0.78122424 4.55365801
6.91276093 3.96846129 6.78947779
5.51398132 1.55662678 6.84307862
4.11966003 3.99113571 6.90329845
8.28779528 1.56773739 6.85711907
5.52577739 6.40490167 6.81693232
15.21218577 8.77908068 6.84839201
13.81237530 6.39223071 6.83024442
12.44078986 8.77456364 6.84566079
2.73481455 1.55870110 6.84839521
12.42451751 3.97500935 6.84829846
11.05367479 1.57247220 6.84842165
9.67680184 3.97401233 6.85158545
9.66816636 8.76880022 6.84665090
8.29282457 6.37837195 6.86463580
6.89955404 8.77479263 6.84509573
11.04964813 6.37457819 6.84902913
7.60299122 3.54172742 9.41266411
7.56008573 5.06633135 9.18201151
5.34706624 4.37584212 9.35352997
4.15726445 5.39627799 9.31138247
7.00307580 4.30033093 9.40806105
4.36541751 4.44008888 9.20967957
8.69147636 4.31562003 11.61594781
6.56044318 5.51693378 11.94556862
7.27755257 4.27066515 11.93334046
--------------------------------------------------------------------------------------------------------
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 4701 (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) : 0.4221155E+04 (-0.2538378E+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] -14414.755601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010579 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64164681
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -401326.90750313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.66959015
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00266216
eigenvalues EBANDS = 2462.62680792
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4221.15542585 eV
energy without entropy = 4221.15808801 energy(sigma->0) = 4221.15631324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4325306E+04 (-0.3930697E+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] -14414.755601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010579 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64164681
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -401326.90750313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.66959015
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00274630
eigenvalues EBANDS = -1862.67943232
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.15089854 eV
energy without entropy = -104.14815223 energy(sigma->0) = -104.14998310
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3230157E+03 (-0.3016942E+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] -14414.755601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010579 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64164681
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -401326.90750313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.66959015
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01191941
eigenvalues EBANDS = -2185.70977216
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.16657266 eV
energy without entropy = -427.17849207 energy(sigma->0) = -427.17054579
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10928
total energy-change (2. order) :-0.8546161E+01 (-0.8448992E+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] -14414.755601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010579 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64164681
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -401326.90750313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.66959015
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01325431
eigenvalues EBANDS = -2194.25726789
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.71273350 eV
energy without entropy = -435.72598781 energy(sigma->0) = -435.71715160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11192
total energy-change (2. order) :-0.2708293E+00 (-0.2701855E+00)
number of electron 674.0000008 magnetization 69.8780584
augmentation part 188.3896108 magnetization 53.6173244
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14414.755601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010579 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99868E+01 rms(broyden)= 0.99864E+01
rms(prec ) = 0.10061E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64164681
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -401326.90750313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.66959015
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01327973
eigenvalues EBANDS = -2194.52812261
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.98356280 eV
energy without entropy = -435.99684253 energy(sigma->0) = -435.98798938
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9717
total energy-change (2. order) : 0.4861483E+02 (-0.1103807E+02)
number of electron 674.0000009 magnetization 66.9755997
augmentation part 199.2736518 magnetization 49.8680171
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.703939 electrons x Angstroem
Tr[quadrupol] -14402.153236
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014497 eV
added-field ion interaction 33.479466 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71137E+01 rms(broyden)= 0.71131E+01
rms(prec ) = 0.75372E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9409
0.9409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.11719447
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -400480.79098778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.34835109
PAW double counting = 52105.72959844 -50397.62663323
entropy T*S EENTRO = 0.01268885
eigenvalues EBANDS = -2940.43456404
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.36872964 eV
energy without entropy = -387.38141850 energy(sigma->0) = -387.37295926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11030
total energy-change (2. order) :-0.3424219E+03 (-0.3623036E+02)
number of electron 674.0000008 magnetization 65.3151351
augmentation part 183.2209411 magnetization 48.2225820
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -5.730385 electrons x Angstroem
Tr[quadrupol] -14415.165892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.960663 eV
added-field ion interaction -221.246227 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13913E+02 rms(broyden)= 0.13913E+02
rms(prec ) = 0.18409E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6464
1.1182 0.1745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1131.44533546
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -401334.38435009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.44247490
PAW double counting = 56349.60569257 -54677.33465643
entropy T*S EENTRO = -0.00896911
eigenvalues EBANDS = -2128.83177856
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -729.79062870 eV
energy without entropy = -729.78165959 energy(sigma->0) = -729.78763900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10148
total energy-change (2. order) : 0.2265857E+03 (-0.1139588E+02)
number of electron 674.0000008 magnetization 62.6462196
augmentation part 196.7021326 magnetization 50.4289896
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 3.042970 electrons x Angstroem
Tr[quadrupol] -14417.877559
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.270894 eV
added-field ion interaction 117.486980 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91134E+01 rms(broyden)= 0.91131E+01
rms(prec ) = 0.10512E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6519
1.4451 0.3497 0.1608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1470.86831186
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -401006.75698347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.03460450
PAW double counting = 58407.07039263 -56760.12982064
entropy T*S EENTRO = -0.00848847
eigenvalues EBANDS = -2544.55858018
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -503.20494121 eV
energy without entropy = -503.19645274 energy(sigma->0) = -503.20211172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10247
total energy-change (2. order) : 0.1001785E+03 (-0.6809182E+01)
number of electron 674.0000009 magnetization 60.4827194
augmentation part 201.5964700 magnetization 47.7167618
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.416582 electrons x Angstroem
Tr[quadrupol] -14394.871056
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005077 eV
added-field ion interaction 18.569775 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51473E+01 rms(broyden)= 0.51471E+01
rms(prec ) = 0.64882E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7109
1.7361 0.5611 0.4209 0.1255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.21692384
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -400376.83096110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.43085227
PAW double counting = 61012.87534706 -59393.74587596
entropy T*S EENTRO = 0.01124300
eigenvalues EBANDS = -2952.25954560
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.02639394 eV
energy without entropy = -403.03763694 energy(sigma->0) = -403.03014161
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) : 0.5373359E+01 (-0.4143936E+01)
number of electron 674.0000009 magnetization 58.8908710
augmentation part 200.3240258 magnetization 44.4118773
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -1.709294 electrons x Angstroem
Tr[quadrupol] -14411.612779
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.085475 eV
added-field ion interaction -76.194441 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46951E+01 rms(broyden)= 0.46945E+01
rms(prec ) = 0.66652E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6892
1.8855 0.6924 0.3689 0.3689 0.1302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1277.37230950
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -400853.48504190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.85702570
PAW double counting = 61433.48062096 -59807.02445835
entropy T*S EENTRO = -0.01837828
eigenvalues EBANDS = -2383.11073534
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.65303516 eV
energy without entropy = -397.63465688 energy(sigma->0) = -397.64690906
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10301
total energy-change (2. order) : 0.6406222E+01 (-0.2456436E+01)
number of electron 674.0000008 magnetization 56.8098666
augmentation part 199.7706651 magnetization 40.5397941
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.073351 electrons x Angstroem
Tr[quadrupol] -14425.640880
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000157 eV
added-field ion interaction 3.269733 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47213E+01 rms(broyden)= 0.47210E+01
rms(prec ) = 0.61783E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6895
2.2163 0.7822 0.4111 0.4111 0.1353 0.1813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.92180059
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -401113.04895762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99490528
PAW double counting = 61847.51414461 -60221.68146113
entropy T*S EENTRO = -0.00534246
eigenvalues EBANDS = -2199.21752461
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.24681279 eV
energy without entropy = -391.24147034 energy(sigma->0) = -391.24503197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9963
total energy-change (2. order) : 0.1302352E+02 (-0.8163910E+00)
number of electron 674.0000008 magnetization 55.9850643
augmentation part 200.4137992 magnetization 40.8646332
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.705391 electrons x Angstroem
Tr[quadrupol] -14418.401827
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014557 eV
added-field ion interaction 31.443900 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30023E+01 rms(broyden)= 0.30019E+01
rms(prec ) = 0.37633E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6441
2.0557 0.6953 0.6953 0.3529 0.3529 0.1328 0.2240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.08156840
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -400950.40105067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.95259710
PAW double counting = 62721.38939113 -61105.95131257
entropy T*S EENTRO = 0.00398697
eigenvalues EBANDS = -2364.57409494
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.22329204 eV
energy without entropy = -378.22727900 energy(sigma->0) = -378.22462102
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10099
total energy-change (2. order) : 0.2526955E+01 (-0.2687092E+00)
number of electron 674.0000009 magnetization 55.3578921
augmentation part 200.8860478 magnetization 39.3802883
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.744022 electrons x Angstroem
Tr[quadrupol] -14414.555552
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016195 eV
added-field ion interaction 24.286404 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25349E+01 rms(broyden)= 0.25348E+01
rms(prec ) = 0.33226E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5915
2.0695 0.5829 0.5829 0.3939 0.3939 0.3830 0.1336 0.1922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.92243486
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -400864.67323201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.53848261
PAW double counting = 62311.71197034 -60692.85952355
entropy T*S EENTRO = -0.00075679
eigenvalues EBANDS = -2444.61133464
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.69633664 eV
energy without entropy = -375.69557985 energy(sigma->0) = -375.69608437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10167
total energy-change (2. order) : 0.1307168E+01 (-0.1235208E+00)
number of electron 674.0000009 magnetization 54.2137239
augmentation part 200.9749941 magnetization 38.6374049
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.700202 electrons x Angstroem
Tr[quadrupol] -14411.817241
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014343 eV
added-field ion interaction 18.677749 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17155E+01 rms(broyden)= 0.17155E+01
rms(prec ) = 0.21097E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5853
2.1031 0.6181 0.6181 0.6162 0.3804 0.3804 0.1332 0.2089 0.2089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.31563106
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -400814.62844764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.68030778
PAW double counting = 62319.36645879 -60700.54776708
entropy T*S EENTRO = -0.01184460
eigenvalues EBANDS = -2485.83912902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.38916817 eV
energy without entropy = -374.37732357 energy(sigma->0) = -374.38521997
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10397
total energy-change (2. order) :-0.1857628E+01 (-0.9704121E-01)
number of electron 674.0000009 magnetization 52.3560003
augmentation part 201.0176270 magnetization 36.5017133
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.656619 electrons x Angstroem
Tr[quadrupol] -14408.415644
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012613 eV
added-field ion interaction 15.556079 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11177E+01 rms(broyden)= 0.11176E+01
rms(prec ) = 0.11612E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6101
2.0894 0.7234 0.7234 0.6575 0.6575 0.3567 0.3567 0.1333 0.2145 0.1883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.19569078
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -400751.22108098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.82742307
PAW double counting = 62439.01503754 -60821.36602617
entropy T*S EENTRO = -0.00728014
eigenvalues EBANDS = -2543.96618306
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.24679641 eV
energy without entropy = -376.23951627 energy(sigma->0) = -376.24436969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10690
total energy-change (2. order) :-0.5913108E+01 (-0.1144188E+00)
number of electron 674.0000009 magnetization 49.9905323
augmentation part 200.9639029 magnetization 34.8029973
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.645499 electrons x Angstroem
Tr[quadrupol] -14407.335974
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012190 eV
added-field ion interaction 15.292637 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14194E+01 rms(broyden)= 0.14194E+01
rms(prec ) = 0.16991E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6339
1.9234 0.9557 0.9557 0.7689 0.7689 0.3505 0.3505 0.3678 0.1333 0.2125
0.1852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.93267283
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -400743.42002125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.46440846
PAW double counting = 62407.94602800 -60789.50604938
entropy T*S EENTRO = -0.01753146
eigenvalues EBANDS = -2554.83503388
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.15990413 eV
energy without entropy = -382.14237268 energy(sigma->0) = -382.15406032
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4156395E+01 (-0.1386072E+00)
number of electron 674.0000009 magnetization 47.4737785
augmentation part 200.6566301 magnetization 32.0785982
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.541018 electrons x Angstroem
Tr[quadrupol] -14408.702495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008563 eV
added-field ion interaction 12.817354 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11677E+01 rms(broyden)= 0.11677E+01
rms(prec ) = 0.14464E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6596
1.7007 1.7007 0.9082 0.7287 0.7287 0.6744 0.3550 0.3550 0.1333 0.2405
0.2072 0.1824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.46101682
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -400792.96812706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.05273015
PAW double counting = 62249.68763075 -60628.45366612
entropy T*S EENTRO = -0.01118057
eigenvalues EBANDS = -2507.36032608
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.31629957 eV
energy without entropy = -386.30511900 energy(sigma->0) = -386.31257271
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11149
total energy-change (2. order) :-0.4351208E+01 (-0.1322630E+00)
number of electron 674.0000009 magnetization 44.8514445
augmentation part 200.3936166 magnetization 30.1324295
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.473950 electrons x Angstroem
Tr[quadrupol] -14410.065068
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006572 eV
added-field ion interaction 11.228441 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92644E+00 rms(broyden)= 0.92642E+00
rms(prec ) = 0.11337E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6741
1.9401 1.9401 0.7045 0.7045 0.8352 0.8352 0.3597 0.3597 0.3350 0.1333
0.2255 0.2104 0.1798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.87409473
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -400835.54303233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.06007428
PAW double counting = 62212.75113351 -60590.26689141
entropy T*S EENTRO = -0.01222033
eigenvalues EBANDS = -2465.80628869
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.66750770 eV
energy without entropy = -390.65528737 energy(sigma->0) = -390.66343426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10884
total energy-change (2. order) :-0.3743727E+01 (-0.8818787E-01)
number of electron 674.0000009 magnetization 42.0048126
augmentation part 200.3531791 magnetization 28.0182702
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.452170 electrons x Angstroem
Tr[quadrupol] -14410.542289
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005981 eV
added-field ion interaction 10.712439 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81956E+00 rms(broyden)= 0.81956E+00
rms(prec ) = 0.10241E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6964
2.0662 2.0662 0.7435 0.7435 0.8768 0.8768 0.5863 0.3614 0.3614 0.3200
0.1333 0.2262 0.2069 0.1812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.35868321
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -400847.71915241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.40301848
PAW double counting = 62232.98384530 -60610.66985086
entropy T*S EENTRO = -0.01247062
eigenvalues EBANDS = -2454.03093067
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.41123501 eV
energy without entropy = -394.39876440 energy(sigma->0) = -394.40707814
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11241
total energy-change (2. order) :-0.2911103E+01 (-0.8419844E-01)
number of electron 674.0000009 magnetization 37.8149896
augmentation part 200.4043288 magnetization 24.8839965
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.448957 electrons x Angstroem
Tr[quadrupol] -14411.141556
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005897 eV
added-field ion interaction 20.012980 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85426E+00 rms(broyden)= 0.85425E+00
rms(prec ) = 0.10656E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7207
2.2451 2.2451 0.9936 0.9936 0.7773 0.7773 0.6252 0.3581 0.3581 0.4058
0.1333 0.2894 0.2188 0.2087 0.1805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.65930871
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -400848.79142241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.45905277
PAW double counting = 62234.60007815 -60612.85613088
entropy T*S EENTRO = -0.01208182
eigenvalues EBANDS = -2462.65676487
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.32233780 eV
energy without entropy = -397.31025598 energy(sigma->0) = -397.31831053
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12014
total energy-change (2. order) :-0.3440295E+01 (-0.1490948E+00)
number of electron 674.0000009 magnetization 34.7309516
augmentation part 200.4610436 magnetization 23.2935869
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.366012 electrons x Angstroem
Tr[quadrupol] -14412.156084
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003919 eV
added-field ion interaction 18.499648 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91295E+00 rms(broyden)= 0.91294E+00
rms(prec ) = 0.11504E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7408
2.6506 2.2751 1.1009 1.1009 0.7499 0.7499 0.5996 0.5996 0.3579 0.3579
0.3317 0.1333 0.1809 0.2059 0.2327 0.2261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.14795389
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -400861.09235333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.25077355
PAW double counting = 62188.32503706 -60566.86578456
entropy T*S EENTRO = -0.01244644
eigenvalues EBANDS = -2449.79143508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.76263236 eV
energy without entropy = -400.75018592 energy(sigma->0) = -400.75848355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11544
total energy-change (2. order) :-0.2158824E+01 (-0.8204524E-01)
number of electron 674.0000009 magnetization 29.9864574
augmentation part 200.3482239 magnetization 19.7919863
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.267239 electrons x Angstroem
Tr[quadrupol] -14413.448351
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002089 eV
added-field ion interaction 14.304628 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85064E+00 rms(broyden)= 0.85064E+00
rms(prec ) = 0.10760E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8168
3.5274 2.4627 1.3489 1.3489 0.7236 0.7236 0.7021 0.7021 0.3590 0.3590
0.4031 0.1333 0.2870 0.2256 0.2066 0.1807 0.1913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.95476451
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -400887.32154377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.78714989
PAW double counting = 62125.47158422 -60503.67977119
entropy T*S EENTRO = -0.02195417
eigenvalues EBANDS = -2420.38730846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.92145643 eV
energy without entropy = -402.89950226 energy(sigma->0) = -402.91413837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12491
total energy-change (2. order) :-0.3284326E+01 (-0.1568545E+00)
number of electron 674.0000009 magnetization 27.4748617
augmentation part 200.0886269 magnetization 19.4526682
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.030489 electrons x Angstroem
Tr[quadrupol] -14416.079700
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction 1.450050 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76471E+00 rms(broyden)= 0.76470E+00
rms(prec ) = 0.96250E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8092
3.8182 2.5258 1.4051 1.4051 0.7234 0.7234 0.7016 0.7016 0.3591 0.3591
0.4187 0.2824 0.1333 0.2343 0.1817 0.2006 0.2006 0.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.10224794
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -400946.19200687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.41713974
PAW double counting = 61982.34189602 -60359.44155588
entropy T*S EENTRO = -0.02559241
eigenvalues EBANDS = -2350.68353362
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.20578253 eV
energy without entropy = -406.18019012 energy(sigma->0) = -406.19725173
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11330
total energy-change (2. order) :-0.1514127E+01 (-0.3621343E-01)
number of electron 674.0000009 magnetization 26.4368646
augmentation part 200.0043634 magnetization 19.5864019
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.097917 electrons x Angstroem
Tr[quadrupol] -14417.541802
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000280 eV
added-field ion interaction -4.364787 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71505E+00 rms(broyden)= 0.71504E+00
rms(prec ) = 0.89145E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7690
3.8108 2.5228 1.4035 1.4035 0.7237 0.7237 0.7020 0.7020 0.3591 0.3591
0.4201 0.1333 0.2822 0.2393 0.2075 0.2075 0.1813 0.1899 0.0401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.28715748
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -400972.63104115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.17109904
PAW double counting = 61918.40883473 -60295.22927165
entropy T*S EENTRO = -0.02152548
eigenvalues EBANDS = -2318.98078546
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.71990994 eV
energy without entropy = -407.69838446 energy(sigma->0) = -407.71273478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10653
total energy-change (2. order) :-0.4883262E+00 (-0.7568019E-02)
number of electron 674.0000009 magnetization 24.6337557
augmentation part 199.9929068 magnetization 18.2352652
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.146409 electrons x Angstroem
Tr[quadrupol] -14418.133309
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000627 eV
added-field ion interaction -6.526408 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69086E+00 rms(broyden)= 0.69085E+00
rms(prec ) = 0.85605E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7769
3.8713 2.5355 1.4068 1.4068 0.7191 0.7191 0.7012 0.7012 0.4466 0.4466
0.3590 0.3590 0.4096 0.1333 0.2858 0.2421 0.2173 0.2092 0.1809 0.1880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.12519067
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -400981.11194282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.74929225
PAW double counting = 61896.87703453 -60273.67980316
entropy T*S EENTRO = -0.01999281
eigenvalues EBANDS = -2308.42363730
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.20823611 eV
energy without entropy = -408.18824329 energy(sigma->0) = -408.20157183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11448
total energy-change (2. order) :-0.8779965E+00 (-0.1432097E-01)
number of electron 674.0000009 magnetization 22.1960030
augmentation part 199.9754502 magnetization 16.5978384
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.222782 electrons x Angstroem
Tr[quadrupol] -14419.085191
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001452 eV
added-field ion interaction -9.930846 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67071E+00 rms(broyden)= 0.67071E+00
rms(prec ) = 0.81756E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7912
3.9745 2.5391 1.4103 1.4103 0.8052 0.8052 0.7241 0.7241 0.7009 0.7009
0.3590 0.3590 0.4219 0.1333 0.2841 0.2841 0.2205 0.2088 0.1911 0.1813
0.1772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.71992710
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -400993.73345185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.99128344
PAW double counting = 61862.17043637 -60238.95455907
entropy T*S EENTRO = -0.01870107
eigenvalues EBANDS = -2292.53679003
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.08623256 eV
energy without entropy = -409.06753149 energy(sigma->0) = -409.07999887
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11982
total energy-change (2. order) :-0.1069352E+01 (-0.1831735E-01)
number of electron 674.0000009 magnetization 18.8282427
augmentation part 199.9522792 magnetization 14.3165976
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.312313 electrons x Angstroem
Tr[quadrupol] -14420.281040
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002854 eV
added-field ion interaction -12.058171 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64041E+00 rms(broyden)= 0.64041E+00
rms(prec ) = 0.76734E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8338
4.2314 2.5845 1.4205 1.4205 1.3280 1.3280 0.7341 0.7341 0.6990 0.6990
0.4783 0.3591 0.3591 0.1333 0.3191 0.2993 0.2404 0.2266 0.2070 0.1807
0.1882 0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.59120115
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -401007.98357223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.05558531
PAW double counting = 61823.22501737 -60200.02400102
entropy T*S EENTRO = -0.01784508
eigenvalues EBANDS = -2276.27759304
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.15558501 eV
energy without entropy = -410.13773993 energy(sigma->0) = -410.14963665
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12298
total energy-change (2. order) :-0.1093137E+01 (-0.1980708E-01)
number of electron 674.0000009 magnetization 13.2885843
augmentation part 199.9334975 magnetization 10.0902401
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.425164 electrons x Angstroem
Tr[quadrupol] -14421.710625
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005288 eV
added-field ion interaction -15.146743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62102E+00 rms(broyden)= 0.62102E+00
rms(prec ) = 0.74614E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9451
5.8124 2.4405 2.1228 2.1228 1.2900 1.2900 0.7349 0.7349 0.6883 0.6883
0.5378 0.5378 0.3590 0.3590 0.3777 0.1333 0.2905 0.2485 0.2229 0.2076
0.1809 0.1885 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.50019430
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -401021.30810830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.10403494
PAW double counting = 61774.53132428 -60151.30834354
entropy T*S EENTRO = -0.00980949
eigenvalues EBANDS = -2260.03363642
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.24872171 eV
energy without entropy = -411.23891222 energy(sigma->0) = -411.24545188
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13299
total energy-change (2. order) :-0.1422302E+01 (-0.3386374E-01)
number of electron 674.0000009 magnetization 8.8354190
augmentation part 199.9370451 magnetization 6.9395572
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.553329 electrons x Angstroem
Tr[quadrupol] -14422.772505
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008957 eV
added-field ion interaction -39.523852 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54964E+00 rms(broyden)= 0.54963E+00
rms(prec ) = 0.66411E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0990
10.0071 2.2147 2.2147 2.0703 1.2229 1.2229 0.7350 0.7350 0.8762 0.7066
0.7066 0.5867 0.3590 0.3590 0.3886 0.3352 0.1333 0.2910 0.2430 0.2231
0.2076 0.1808 0.1884 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.11941612
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -401035.72278733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.79102698
PAW double counting = 61725.75816891 -60102.67113119
entropy T*S EENTRO = 0.01510324
eigenvalues EBANDS = -2221.23644282
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.67102355 eV
energy without entropy = -412.68612679 energy(sigma->0) = -412.67605796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12814
total energy-change (2. order) :-0.1154323E+01 (-0.2223380E-01)
number of electron 674.0000009 magnetization 7.8255423
augmentation part 199.9846786 magnetization 6.5970950
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.612024 electrons x Angstroem
Tr[quadrupol] -14425.038256
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010958 eV
added-field ion interaction -27.281902 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46109E+00 rms(broyden)= 0.46108E+00
rms(prec ) = 0.51007E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1506
11.9540 2.1838 2.1838 2.0089 1.2801 1.2801 0.9104 0.7367 0.7367 0.7361
0.7361 0.5860 0.4755 0.3590 0.3590 0.3621 0.1333 0.2915 0.2531 0.2231
0.2307 0.2076 0.1808 0.1884 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.35936548
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -401047.65088252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.64686534
PAW double counting = 61735.07844001 -60112.49047023
entropy T*S EENTRO = 0.00860806
eigenvalues EBANDS = -2221.05289539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.82534670 eV
energy without entropy = -413.83395475 energy(sigma->0) = -413.82821605
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11481
total energy-change (2. order) :-0.6816590E+00 (-0.8842626E-02)
number of electron 674.0000009 magnetization 5.3043103
augmentation part 199.9868075 magnetization 4.1959198
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.609171 electrons x Angstroem
Tr[quadrupol] -14425.877561
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010856 eV
added-field ion interaction -19.884584 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35303E+00 rms(broyden)= 0.35302E+00
rms(prec ) = 0.37606E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2596
15.1566 2.1566 2.1566 1.9662 1.4183 1.4183 0.9498 0.9498 0.7374 0.7374
0.6495 0.6495 0.5797 0.3590 0.3590 0.3705 0.3250 0.1333 0.2897 0.2448
0.2231 0.2076 0.1883 0.1808 0.1686 0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.75678502
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -401051.10131483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.93019429
PAW double counting = 61746.68856706 -60124.24485506
entropy T*S EENTRO = 0.00687148
eigenvalues EBANDS = -2224.81887619
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.50700569 eV
energy without entropy = -414.51387717 energy(sigma->0) = -414.50929618
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11504
total energy-change (2. order) :-0.8003358E+00 (-0.1007182E-01)
number of electron 674.0000009 magnetization 3.1727895
augmentation part 199.9901281 magnetization 2.5115946
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.658806 electrons x Angstroem
Tr[quadrupol] -14427.072141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012698 eV
added-field ion interaction -17.573532 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31079E+00 rms(broyden)= 0.31078E+00
rms(prec ) = 0.36689E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3306
17.5779 2.0382 2.0382 1.9583 1.5813 1.5813 1.0535 1.0535 0.7361 0.7361
0.6495 0.6495 0.5852 0.4899 0.3590 0.3590 0.3789 0.1333 0.2944 0.2944
0.2424 0.2232 0.2076 0.1808 0.1885 0.1700 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.06599604
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -401055.76629087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.12560634
PAW double counting = 61740.62970776 -60118.28261778
entropy T*S EENTRO = 0.00824374
eigenvalues EBANDS = -2222.36360928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.30734151 eV
energy without entropy = -415.31558525 energy(sigma->0) = -415.31008943
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11164
total energy-change (2. order) :-0.2815060E+00 (-0.6147719E-02)
number of electron 674.0000009 magnetization 2.4199738
augmentation part 200.0159724 magnetization 2.1450888
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.717022 electrons x Angstroem
Tr[quadrupol] -14427.718456
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015041 eV
added-field ion interaction -16.987095 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29550E+00 rms(broyden)= 0.29549E+00
rms(prec ) = 0.35814E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3755
19.1475 2.1386 2.1386 1.9118 1.6052 1.6052 1.2116 1.2116 0.7359 0.7359
0.6847 0.6847 0.6425 0.5590 0.3590 0.3590 0.3816 0.3344 0.1333 0.2914
0.2684 0.2397 0.2231 0.2076 0.1808 0.1885 0.1697 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.65008958
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -401053.08954476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.75300439
PAW double counting = 61728.64626240 -60106.36909382
entropy T*S EENTRO = 0.00451142
eigenvalues EBANDS = -2225.45969927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.58884751 eV
energy without entropy = -415.59335893 energy(sigma->0) = -415.59035132
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10940
total energy-change (2. order) :-0.3423094E+00 (-0.4519352E-02)
number of electron 674.0000009 magnetization 2.6208409
augmentation part 200.0270886 magnetization 2.4801361
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.737384 electrons x Angstroem
Tr[quadrupol] -14426.563327
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015907 eV
added-field ion interaction -41.670370 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24270E+00 rms(broyden)= 0.24270E+00
rms(prec ) = 0.28256E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3929
20.0210 2.3232 2.3232 1.7222 1.7222 1.7297 1.2685 1.2685 0.7365 0.7365
0.6985 0.6985 0.6786 0.5167 0.5167 0.3590 0.3590 0.3720 0.1333 0.3067
0.2898 0.2491 0.2232 0.2294 0.2076 0.1808 0.1885 0.1694 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.96594795
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -401040.50411031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.29546150
PAW double counting = 61746.74572753 -60124.65294675
entropy T*S EENTRO = 0.00577411
eigenvalues EBANDS = -2213.06263346
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.93115689 eV
energy without entropy = -415.93693100 energy(sigma->0) = -415.93308159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10759
total energy-change (2. order) :-0.5755650E+00 (-0.2817368E-02)
number of electron 674.0000009 magnetization 2.7030529
augmentation part 200.0405641 magnetization 2.4811577
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.712640 electrons x Angstroem
Tr[quadrupol] -14426.443471
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014857 eV
added-field ion interaction -27.514540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20417E+00 rms(broyden)= 0.20416E+00
rms(prec ) = 0.22872E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3904
20.6744 2.3293 2.3293 1.9373 1.9373 1.4719 1.3009 1.3009 0.7367 0.7367
0.7356 0.7356 0.6526 0.5740 0.5740 0.3590 0.3590 0.3732 0.3304 0.1333
0.2884 0.2731 0.2420 0.2231 0.2076 0.1808 0.1885 0.1938 0.1692 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.12282766
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -401021.62469529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.61956453
PAW double counting = 61778.43550006 -60156.55704923
entropy T*S EENTRO = 0.00363476
eigenvalues EBANDS = -2245.78212689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50672185 eV
energy without entropy = -416.51035661 energy(sigma->0) = -416.50793343
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10396
total energy-change (2. order) :-0.2761037E+00 (-0.1188774E-02)
number of electron 674.0000009 magnetization 2.3728461
augmentation part 200.0615161 magnetization 2.1206880
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.664469 electrons x Angstroem
Tr[quadrupol] -14426.052114
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012917 eV
added-field ion interaction -19.707109 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17477E+00 rms(broyden)= 0.17476E+00
rms(prec ) = 0.19843E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3850
21.3817 2.1596 2.1596 2.0930 2.0930 1.3680 1.3680 1.4167 0.7368 0.7368
0.7872 0.7872 0.6160 0.6011 0.6011 0.3590 0.3590 0.4036 0.3818 0.3050
0.2918 0.1333 0.2473 0.2371 0.2231 0.2076 0.1885 0.1808 0.1655 0.1690
0.1759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.93219948
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -401004.00594316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.25257104
PAW double counting = 61799.44020655 -60177.72880480
entropy T*S EENTRO = 0.00381643
eigenvalues EBANDS = -2270.95249369
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78282560 eV
energy without entropy = -416.78664202 energy(sigma->0) = -416.78409774
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10375
total energy-change (2. order) :-0.4060665E-01 (-0.7481861E-03)
number of electron 674.0000009 magnetization 1.8194403
augmentation part 200.0895123 magnetization 1.6239841
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.615085 electrons x Angstroem
Tr[quadrupol] -14424.853014
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011068 eV
added-field ion interaction -32.923907 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15463E+00 rms(broyden)= 0.15463E+00
rms(prec ) = 0.18566E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3988
22.2979 2.3547 2.3547 1.8329 1.8329 1.5317 1.5317 1.4394 0.7363 0.7363
0.8582 0.8582 0.6646 0.6646 0.5756 0.5279 0.3590 0.3590 0.3838 0.3529
0.1333 0.2985 0.2892 0.2479 0.2359 0.2231 0.2076 0.1885 0.1808 0.1654
0.1680 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.71725077
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -400985.77292576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.10921684
PAW double counting = 61810.40846858 -60188.82975774
entropy T*S EENTRO = 0.00314770
eigenvalues EBANDS = -2275.73445518
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82343224 eV
energy without entropy = -416.82657995 energy(sigma->0) = -416.82448148
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10642
total energy-change (2. order) : 0.6963365E-02 (-0.6828110E-03)
number of electron 674.0000009 magnetization 1.5048023
augmentation part 200.1183216 magnetization 1.4095904
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.572088 electrons x Angstroem
Tr[quadrupol] -14424.063940
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009575 eV
added-field ion interaction -35.743106 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13493E+00 rms(broyden)= 0.13493E+00
rms(prec ) = 0.16658E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3856
22.5620 2.4422 2.4422 1.8269 1.8269 1.5308 1.5308 1.4981 0.8967 0.8967
0.7359 0.7359 0.6849 0.6849 0.5781 0.4668 0.4668 0.3590 0.3590 0.3687
0.3358 0.1333 0.2911 0.2911 0.2440 0.2076 0.2231 0.2314 0.1885 0.1808
0.1655 0.1681 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.89954429
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -400966.91111725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.00527113
PAW double counting = 61813.89283894 -60192.40377447
entropy T*S EENTRO = 0.00256812
eigenvalues EBANDS = -2291.57742218
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81646888 eV
energy without entropy = -416.81903700 energy(sigma->0) = -416.81732492
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10663
total energy-change (2. order) :-0.3087054E-01 (-0.4785712E-03)
number of electron 674.0000009 magnetization 1.4468279
augmentation part 200.1351647 magnetization 1.3978218
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.538210 electrons x Angstroem
Tr[quadrupol] -14423.387658
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008474 eV
added-field ion interaction -35.232259 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11451E+00 rms(broyden)= 0.11450E+00
rms(prec ) = 0.13916E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3689
22.5227 2.4860 2.4860 1.8115 1.8115 1.6002 1.5312 1.5312 0.9611 0.9611
0.7360 0.7360 0.7171 0.7171 0.6070 0.5635 0.5635 0.3590 0.3590 0.3746
0.3746 0.2992 0.2914 0.1333 0.2455 0.2387 0.2076 0.2228 0.2202 0.1885
0.1808 0.1654 0.1678 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.41149159
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -400949.73002267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.88690128
PAW double counting = 61816.47402685 -60195.02706823
entropy T*S EENTRO = 0.00254114
eigenvalues EBANDS = -2309.14083192
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84733941 eV
energy without entropy = -416.84988055 energy(sigma->0) = -416.84818646
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11216
total energy-change (2. order) :-0.1009233E+00 (-0.5409497E-03)
number of electron 674.0000009 magnetization 1.6509302
augmentation part 200.1457248 magnetization 1.5860033
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.497734 electrons x Angstroem
Tr[quadrupol] -14422.600995
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007248 eV
added-field ion interaction -32.582604 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95265E-01 rms(broyden)= 0.95264E-01
rms(prec ) = 0.11017E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3622
22.3406 2.6325 2.6325 1.9494 1.7872 1.7872 1.5015 1.5015 1.0879 1.0879
0.7364 0.7364 0.7605 0.7605 0.6375 0.6109 0.6109 0.3590 0.3590 0.4225
0.3754 0.3261 0.2905 0.2905 0.1333 0.2451 0.2343 0.2231 0.2076 0.1885
0.1808 0.1768 0.1699 0.1654 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.06237351
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -400929.94152599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.71100976
PAW double counting = 61820.72223335 -60199.28944563
entropy T*S EENTRO = 0.00159335
eigenvalues EBANDS = -2331.49012357
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94826266 eV
energy without entropy = -416.94985601 energy(sigma->0) = -416.94879378
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12470
total energy-change (2. order) :-0.1333002E+00 (-0.1323718E-02)
number of electron 674.0000009 magnetization 1.5578005
augmentation part 200.1566745 magnetization 1.3959605
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.417620 electrons x Angstroem
Tr[quadrupol] -14421.147325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005102 eV
added-field ion interaction -24.846149 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65961E-01 rms(broyden)= 0.65958E-01
rms(prec ) = 0.68454E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3666
22.4343 2.6539 2.6446 2.6446 1.8700 1.8700 1.4945 1.4945 1.0830 1.0830
0.7365 0.7365 0.7988 0.7988 0.6132 0.6132 0.5934 0.5934 0.3590 0.3590
0.3873 0.3708 0.1333 0.3093 0.2853 0.2853 0.2441 0.2231 0.2344 0.2076
0.1885 0.1808 0.1727 0.1691 0.1654 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.80097410
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -400892.75160059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46866482
PAW double counting = 61828.09595481 -60206.64595316
entropy T*S EENTRO = 0.00151485
eigenvalues EBANDS = -2376.32674024
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08156287 eV
energy without entropy = -417.08307772 energy(sigma->0) = -417.08206782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11895
total energy-change (2. order) :-0.7563270E-01 (-0.8160916E-03)
number of electron 674.0000009 magnetization 1.3351064
augmentation part 200.1753817 magnetization 1.1499436
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.344541 electrons x Angstroem
Tr[quadrupol] -14419.955872
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003473 eV
added-field ion interaction -17.414428 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55314E-01 rms(broyden)= 0.55311E-01
rms(prec ) = 0.58800E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3648
22.5595 3.3899 2.5316 2.5316 1.9069 1.9069 1.5111 1.5111 1.0914 1.0914
0.7364 0.7364 0.8118 0.8118 0.6201 0.6201 0.6370 0.6370 0.4684 0.3590
0.3590 0.3722 0.3469 0.1333 0.3000 0.2922 0.2725 0.2440 0.2231 0.2336
0.2076 0.1885 0.1808 0.1723 0.1691 0.1654 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.23432426
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -400859.40003345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29431567
PAW double counting = 61829.07864271 -60207.62200333
entropy T*S EENTRO = 0.00165712
eigenvalues EBANDS = -2417.01972110
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15719556 eV
energy without entropy = -417.15885269 energy(sigma->0) = -417.15774794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11071
total energy-change (2. order) :-0.5377383E-01 (-0.3928188E-03)
number of electron 674.0000009 magnetization 1.2183054
augmentation part 200.1958276 magnetization 1.0494053
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.296440 electrons x Angstroem
Tr[quadrupol] -14419.138841
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002571 eV
added-field ion interaction -13.214266 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49624E-01 rms(broyden)= 0.49622E-01
rms(prec ) = 0.55672E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3844
22.4477 4.7554 2.5290 2.5290 1.9313 1.9313 1.4690 1.4690 1.2221 1.0772
1.0772 0.7363 0.7363 0.7138 0.7138 0.6778 0.6778 0.6057 0.6057 0.3590
0.3590 0.3824 0.3703 0.1333 0.3178 0.2902 0.2902 0.2508 0.2442 0.2231
0.2076 0.2332 0.1885 0.1808 0.1722 0.1691 0.1655 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.43538826
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -400837.39000599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17558014
PAW double counting = 61827.19914113 -60205.76053531
entropy T*S EENTRO = 0.00153156
eigenvalues EBANDS = -2443.14769173
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21096939 eV
energy without entropy = -417.21250096 energy(sigma->0) = -417.21147991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12184
total energy-change (2. order) :-0.4703179E-01 (-0.8690270E-03)
number of electron 674.0000009 magnetization 1.1415291
augmentation part 200.2174407 magnetization 0.9569584
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.215020 electrons x Angstroem
Tr[quadrupol] -14417.653244
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001353 eV
added-field ion interaction -8.943313 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63592E-01 rms(broyden)= 0.63591E-01
rms(prec ) = 0.76348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3934
22.3116 6.0288 2.4599 2.4599 1.9575 1.9575 1.3976 1.3976 1.2494 1.2170
1.2170 0.7364 0.7364 0.7819 0.7819 0.6723 0.6723 0.6035 0.6035 0.3590
0.3590 0.4297 0.3784 0.3644 0.1333 0.3092 0.2874 0.2874 0.2076 0.2231
0.2440 0.2440 0.2328 0.1885 0.1808 0.1723 0.1691 0.1655 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.70755945
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -400804.32562252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04639770
PAW double counting = 61835.52249627 -60214.17681690
entropy T*S EENTRO = 0.00152073
eigenvalues EBANDS = -2480.30915846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25800118 eV
energy without entropy = -417.25952191 energy(sigma->0) = -417.25850809
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11692
total energy-change (2. order) :-0.5537596E-01 (-0.5873220E-03)
number of electron 674.0000009 magnetization 0.7762479
augmentation part 200.2279313 magnetization 0.5772728
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.150376 electrons x Angstroem
Tr[quadrupol] -14416.077122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000662 eV
added-field ion interaction -11.638558 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78155E-01 rms(broyden)= 0.78154E-01
rms(prec ) = 0.96282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4273
22.4419 7.6976 2.2906 2.2906 1.9907 1.9907 1.5722 1.4004 1.4004 1.3718
1.1884 0.8863 0.8863 0.7364 0.7364 0.6838 0.6838 0.6290 0.6290 0.5655
0.3590 0.3590 0.3965 0.3688 0.3391 0.1333 0.3011 0.2910 0.2819 0.2076
0.2231 0.2438 0.2397 0.2321 0.1885 0.1808 0.1723 0.1691 0.1655 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.01300575
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -400777.89105851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94267289
PAW double counting = 61848.66159043 -60227.42160167
entropy T*S EENTRO = 0.00096110
eigenvalues EBANDS = -2503.89456969
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31337715 eV
energy without entropy = -417.31433825 energy(sigma->0) = -417.31369752
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11240
total energy-change (2. order) :-0.1152806E+00 (-0.3675217E-03)
number of electron 674.0000009 magnetization 0.2600210
augmentation part 200.2322433 magnetization 0.1255424
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.108590 electrons x Angstroem
Tr[quadrupol] -14415.634596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000345 eV
added-field ion interaction -5.488536 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63733E-01 rms(broyden)= 0.63732E-01
rms(prec ) = 0.74745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4521
23.0498 8.4325 2.3852 2.3852 1.9689 1.9689 1.9326 1.4675 1.4675 1.2011
1.2011 0.9440 0.9440 0.7363 0.7363 0.7132 0.7132 0.6128 0.6128 0.5878
0.4913 0.3590 0.3590 0.3803 0.3690 0.1333 0.3282 0.2994 0.2896 0.2784
0.2076 0.2231 0.2442 0.2391 0.2323 0.1885 0.1808 0.1723 0.1691 0.1655
0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.16334426
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -400763.39936182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81016133
PAW double counting = 61858.07252596 -60236.92431192
entropy T*S EENTRO = 0.00061956
eigenvalues EBANDS = -2524.42725766
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42865774 eV
energy without entropy = -417.42927730 energy(sigma->0) = -417.42886426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11239
total energy-change (2. order) :-0.6908665E-01 (-0.3221735E-03)
number of electron 674.0000009 magnetization -0.1119064
augmentation part 200.2357708 magnetization -0.1394398
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.111106 electrons x Angstroem
Tr[quadrupol] -14415.584303
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000361 eV
added-field ion interaction -4.289719 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45531E-01 rms(broyden)= 0.45530E-01
rms(prec ) = 0.51066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4473
23.4187 8.3123 2.4665 2.4665 1.9536 1.9536 2.0303 1.4779 1.4779 1.2742
1.2742 0.9955 0.9955 0.7363 0.7363 0.7359 0.7359 0.6138 0.6138 0.5985
0.5670 0.3590 0.3590 0.4115 0.3686 0.3686 0.1333 0.3087 0.2957 0.2884
0.2710 0.2076 0.2231 0.2441 0.2382 0.2318 0.1885 0.1808 0.1723 0.1691
0.1655 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.36214528
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -400760.61383625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74344442
PAW double counting = 61856.56477551 -60235.44358055
entropy T*S EENTRO = 0.00052264
eigenvalues EBANDS = -2528.38683799
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49774439 eV
energy without entropy = -417.49826703 energy(sigma->0) = -417.49791860
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11387
total energy-change (2. order) :-0.2909250E-01 (-0.3079418E-03)
number of electron 674.0000009 magnetization -0.1347015
augmentation part 200.2349339 magnetization -0.0818968
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.132992 electrons x Angstroem
Tr[quadrupol] -14415.809911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000517 eV
added-field ion interaction -4.737924 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32142E-01 rms(broyden)= 0.32141E-01
rms(prec ) = 0.33983E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4436
23.3424 8.6646 2.4720 2.3410 2.3410 1.9666 1.9666 1.4993 1.4993 1.2467
1.2467 1.0644 1.0644 0.7363 0.7363 0.7620 0.7620 0.6193 0.6193 0.6178
0.6178 0.5927 0.3590 0.3590 0.3879 0.3725 0.3476 0.1333 0.3055 0.2900
0.2900 0.2652 0.2076 0.2231 0.2444 0.2380 0.2318 0.1885 0.1808 0.1723
0.1691 0.1655 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.91378368
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -400765.19957665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73020734
PAW double counting = 61850.94470859 -60229.80466108
entropy T*S EENTRO = 0.00091375
eigenvalues EBANDS = -2523.38783507
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52683689 eV
energy without entropy = -417.52775064 energy(sigma->0) = -417.52714147
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10827
total energy-change (2. order) :-0.2884844E-01 (-0.1328661E-03)
number of electron 674.0000009 magnetization -0.0469384
augmentation part 200.2294443 magnetization 0.0090044
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.141639 electrons x Angstroem
Tr[quadrupol] -14415.846081
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000587 eV
added-field ion interaction -4.623399 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27446E-01 rms(broyden)= 0.27446E-01
rms(prec ) = 0.29520E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4532
23.1707 9.3742 2.8229 2.3057 2.3057 1.9826 1.9826 1.6077 1.6077 1.3311
1.3311 1.1024 1.1024 0.7363 0.7363 0.7831 0.7831 0.6513 0.6513 0.6771
0.6771 0.5927 0.3590 0.3590 0.4048 0.3696 0.3632 0.1333 0.3229 0.2940
0.2940 0.2813 0.2564 0.2076 0.2231 0.2443 0.2379 0.2318 0.1885 0.1808
0.1723 0.1691 0.1655 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.02823958
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -400766.80482616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71545995
PAW double counting = 61851.12701419 -60229.97308019
entropy T*S EENTRO = 0.00084134
eigenvalues EBANDS = -2521.92495657
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55568533 eV
energy without entropy = -417.55652667 energy(sigma->0) = -417.55596578
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11462
total energy-change (2. order) :-0.4473135E-01 (-0.1725623E-03)
number of electron 674.0000009 magnetization -0.0973915
augmentation part 200.2208108 magnetization -0.0649211
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.149029 electrons x Angstroem
Tr[quadrupol] -14415.785829
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000650 eV
added-field ion interaction -4.864610 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22016E-01 rms(broyden)= 0.22015E-01
rms(prec ) = 0.24396E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4467
23.4792 7.7135 2.9430 2.1244 2.1244 2.1560 1.4795 1.4795 1.3452 1.3452
0.9067 0.7680 0.7680 0.6461 0.6461 0.6236 0.6236 0.6563 0.5224 0.4290
0.4290 0.3833 0.3647 0.3647 0.1468 0.1715 0.1655 0.1663 0.1690 0.1832
0.1892 0.3120 0.2911 0.2911 0.2763 0.2194 0.2318 0.2499 0.2378 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.78696563
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -400767.76007460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68712450
PAW double counting = 61853.08632273 -60231.91631551
entropy T*S EENTRO = 0.00087475
eigenvalues EBANDS = -2520.76093673
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.60041668 eV
energy without entropy = -417.60129143 energy(sigma->0) = -417.60070827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11863
total energy-change (2. order) : 0.2916551E-01 (-0.1714131E-03)
number of electron 674.0000009 magnetization -0.0546933
augmentation part 200.2108873 magnetization -0.0080237
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.195095 electrons x Angstroem
Tr[quadrupol] -14416.338267
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001114 eV
added-field ion interaction -6.368317 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13906E-01 rms(broyden)= 0.13903E-01
rms(prec ) = 0.16485E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4567
23.3939 8.8736 2.9510 2.1419 2.1419 1.8465 1.5668 1.5668 1.3750 1.3750
1.2163 0.7728 0.7728 0.6966 0.6966 0.6156 0.6156 0.6464 0.5217 0.5217
0.4263 0.3836 0.3671 0.3671 0.3306 0.1509 0.1654 0.1665 0.1689 0.1714
0.1891 0.1832 0.3106 0.2918 0.2905 0.2741 0.2195 0.2320 0.2374 0.2452
0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.28279502
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -400781.71890787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75782391
PAW double counting = 61842.97630092 -60221.72894677
entropy T*S EENTRO = 0.00121552
eigenvalues EBANDS = -2505.41715444
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.57125118 eV
energy without entropy = -417.57246669 energy(sigma->0) = -417.57165635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10996
total energy-change (2. order) :-0.4334924E-01 (-0.6970743E-04)
number of electron 674.0000009 magnetization -0.0018721
augmentation part 200.2078715 magnetization 0.0281968
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.200379 electrons x Angstroem
Tr[quadrupol] -14416.225721
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001175 eV
added-field ion interaction -6.540791 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76693E-02 rms(broyden)= 0.76681E-02
rms(prec ) = 0.82021E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4746
23.2759 10.0536 2.9596 2.1487 2.1487 1.7580 1.7580 1.5432 1.5432 1.3611
1.3611 0.9071 0.8238 0.7412 0.7412 0.6129 0.6129 0.6401 0.5791 0.5791
0.4180 0.4070 0.3757 0.3608 0.3608 0.1492 0.3267 0.1655 0.1664 0.1689
0.1715 0.1891 0.1832 0.3087 0.2894 0.2894 0.2727 0.2195 0.2320 0.2376
0.2462 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.11025985
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -400780.46619595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71688553
PAW double counting = 61841.91277081 -60220.64496886
entropy T*S EENTRO = 0.00121795
eigenvalues EBANDS = -2506.52019229
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61460041 eV
energy without entropy = -417.61581837 energy(sigma->0) = -417.61500640
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10869
total energy-change (2. order) :-0.4091878E-01 (-0.4004225E-04)
number of electron 674.0000009 magnetization 0.0162114
augmentation part 200.2048167 magnetization 0.0289985
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.203362 electrons x Angstroem
Tr[quadrupol] -14415.784396
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001210 eV
added-field ion interaction -13.919199 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54090E-02 rms(broyden)= 0.54086E-02
rms(prec ) = 0.61064E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4831
23.2395 10.7375 2.9471 2.1525 2.1525 1.9022 1.9022 1.9351 1.3691 1.3691
1.2283 1.2283 0.7922 0.7548 0.7548 0.6148 0.6148 0.6463 0.5909 0.5909
0.4481 0.4481 0.4075 0.3733 0.3617 0.3617 0.1550 0.1654 0.1667 0.1687
0.1712 0.1832 0.1894 0.3156 0.3046 0.2893 0.2893 0.2722 0.2193 0.2321
0.2456 0.2447 0.2375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.73181701
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -400780.26714799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67797755
PAW double counting = 61841.40621717 -60220.12549383
entropy T*S EENTRO = 0.00117684
eigenvalues EBANDS = -2499.35568849
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.65551919 eV
energy without entropy = -417.65669603 energy(sigma->0) = -417.65591147
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9795
total energy-change (2. order) :-0.1779128E-01 (-0.1495122E-04)
number of electron 674.0000009 magnetization 0.0176453
augmentation part 200.2036624 magnetization 0.0228971
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.212757 electrons x Angstroem
Tr[quadrupol] -14415.997044
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001324 eV
added-field ion interaction -10.753542 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63031E-02 rms(broyden)= 0.63025E-02
rms(prec ) = 0.84543E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4848
23.2429 11.1649 2.9369 2.1528 2.1528 2.2583 1.9696 1.9696 1.4023 1.4023
1.2735 1.2735 0.7486 0.7486 0.7827 0.6155 0.6155 0.7020 0.6083 0.6083
0.5010 0.5010 0.4117 0.3752 0.3657 0.3657 0.1561 0.1654 0.1667 0.1687
0.1711 0.1831 0.1894 0.3369 0.2193 0.3137 0.3032 0.2880 0.2880 0.2717
0.2321 0.2375 0.2456 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.89735868
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -400781.34312343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66142671
PAW double counting = 61840.72608612 -60219.43977749
entropy T*S EENTRO = 0.00114931
eigenvalues EBANDS = -2501.45205291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67331047 eV
energy without entropy = -417.67445978 energy(sigma->0) = -417.67369357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8952
total energy-change (2. order) :-0.6630994E-02 (-0.7494901E-05)
number of electron 674.0000009 magnetization -0.0140493
augmentation part 200.2036985 magnetization -0.0118267
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.221655 electrons x Angstroem
Tr[quadrupol] -14416.151521
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001437 eV
added-field ion interaction -9.219281 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58799E-02 rms(broyden)= 0.58797E-02
rms(prec ) = 0.82416E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3625
19.3597 8.5366 2.4520 2.4520 2.1130 2.1130 1.8507 1.3913 1.1516 1.1516
1.0595 0.8917 0.7416 0.7416 0.5929 0.5929 0.6036 0.6036 0.5338 0.4672
0.3931 0.3799 0.3629 0.3296 0.1607 0.1652 0.1677 0.1677 0.1720 0.1888
0.2057 0.3102 0.2903 0.2921 0.2810 0.2719 0.2325 0.2387 0.2452 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.43150724
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -400782.86838683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65665201
PAW double counting = 61840.07107403 -60218.78323572
entropy T*S EENTRO = 0.00116615
eigenvalues EBANDS = -2501.46434090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67994146 eV
energy without entropy = -417.68110762 energy(sigma->0) = -417.68033018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8152
total energy-change (2. order) : 0.4487496E-03 (-0.3824792E-05)
number of electron 674.0000009 magnetization -0.0220262
augmentation part 200.2046460 magnetization -0.0134623
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.227088 electrons x Angstroem
Tr[quadrupol] -14416.278695
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001509 eV
added-field ion interaction -8.767730 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30341E-02 rms(broyden)= 0.30336E-02
rms(prec ) = 0.33810E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3727
19.3720 9.1695 2.5536 2.5536 2.0899 2.0899 1.9522 1.4784 1.2062 1.2062
1.1073 0.9484 0.7571 0.7571 0.7293 0.5834 0.5834 0.5950 0.5643 0.4806
0.4806 0.1288 0.3906 0.3787 0.3573 0.1654 0.1667 0.1682 0.1720 0.1890
0.2058 0.3215 0.3056 0.2901 0.2870 0.2739 0.2599 0.2317 0.2379 0.2452
0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.88298694
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -400784.66312209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65993269
PAW double counting = 61839.35901498 -60218.07200589
entropy T*S EENTRO = 0.00122363
eigenvalues EBANDS = -2500.12314552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67949271 eV
energy without entropy = -417.68071635 energy(sigma->0) = -417.67990059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7872
total energy-change (2. order) :-0.2874359E-02 (-0.3714722E-05)
number of electron 674.0000009 magnetization -0.0159218
augmentation part 200.2046594 magnetization -0.0074710
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.232309 electrons x Angstroem
Tr[quadrupol] -14415.971833
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001579 eV
added-field ion interaction -15.900531 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29296E-02 rms(broyden)= 0.29293E-02
rms(prec ) = 0.32701E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3843
19.5084 9.7898 2.6469 2.6469 2.1348 2.1348 2.0450 1.5330 1.2945 1.1197
1.1197 0.9299 0.9299 0.7332 0.7332 0.5556 0.5556 0.5988 0.5988 0.5948
0.5783 0.1114 0.3943 0.3889 0.3633 0.3571 0.1654 0.1666 0.1682 0.1720
0.1887 0.2055 0.3161 0.3052 0.2884 0.2862 0.2730 0.2316 0.2379 0.2502
0.2451 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.75011526
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -400785.76975203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65885209
PAW double counting = 61839.01853809 -60217.73156978
entropy T*S EENTRO = 0.00124025
eigenvalues EBANDS = -2491.88541349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68236707 eV
energy without entropy = -417.68360732 energy(sigma->0) = -417.68278049
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7261
total energy-change (2. order) :-0.1004581E-02 (-0.2137574E-05)
number of electron 674.0000009 magnetization 0.0001471
augmentation part 200.2044598 magnetization 0.0064827
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.236280 electrons x Angstroem
Tr[quadrupol] -14415.854523
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001633 eV
added-field ion interaction -18.992171 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18924E-02 rms(broyden)= 0.18921E-02
rms(prec ) = 0.20299E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3936
19.5544 10.3664 3.0810 2.4898 2.1270 2.1270 2.1622 1.6607 1.3287 1.1039
1.1039 0.9975 0.9975 0.7412 0.7412 0.6966 0.5598 0.5598 0.5890 0.5890
0.5903 0.4530 0.1138 0.3937 0.3670 0.3670 0.3302 0.1654 0.1666 0.1684
0.1720 0.1887 0.2054 0.3128 0.2973 0.2898 0.2862 0.2725 0.2313 0.2379
0.2477 0.2450 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.65842144
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -400786.57669486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65965263
PAW double counting = 61838.70683505 -60217.41764255
entropy T*S EENTRO = 0.00124405
eigenvalues EBANDS = -2487.99080995
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68337165 eV
energy without entropy = -417.68461571 energy(sigma->0) = -417.68378634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7012
total energy-change (2. order) :-0.6850556E-03 (-0.1732124E-05)
number of electron 674.0000009 magnetization 0.0068310
augmentation part 200.2039913 magnetization 0.0091610
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.239606 electrons x Angstroem
Tr[quadrupol] -14415.951697
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001680 eV
added-field ion interaction -17.829738 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85004E-03 rms(broyden)= 0.84930E-03
rms(prec ) = 0.96161E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4001
19.5254 10.8887 3.3283 2.1026 2.1026 2.4685 2.2227 1.7351 1.2587 1.1960
1.1960 1.0303 1.0303 0.7760 0.7760 0.5686 0.5686 0.7005 0.6695 0.5976
0.5976 0.5861 0.1137 0.4073 0.3874 0.3715 0.3605 0.1654 0.1666 0.1684
0.1720 0.1887 0.2055 0.3197 0.3100 0.2921 0.2894 0.2838 0.2722 0.2314
0.2379 0.2459 0.2459 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.82080816
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -400787.42541222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66103852
PAW double counting = 61838.49896903 -60217.20673116
entropy T*S EENTRO = 0.00124178
eigenvalues EBANDS = -2488.30959336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68405671 eV
energy without entropy = -417.68529849 energy(sigma->0) = -417.68447063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6568
total energy-change (2. order) :-0.4950679E-03 (-0.7816058E-06)
number of electron 674.0000009 magnetization 0.0046907
augmentation part 200.2038325 magnetization 0.0051273
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.241208 electrons x Angstroem
Tr[quadrupol] -14416.040514
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001702 eV
added-field ion interaction -16.509625 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74085E-03 rms(broyden)= 0.74023E-03
rms(prec ) = 0.82980E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1943
12.0164 8.4010 3.2479 2.3741 1.8836 1.8343 1.8343 1.3636 1.3636 1.1336
1.1317 1.1317 0.7792 0.6938 0.6938 0.5618 0.5618 0.5748 0.5618 0.4381
0.4381 0.0979 0.3883 0.3737 0.3512 0.1906 0.1718 0.1654 0.1666 0.1682
0.3154 0.3113 0.2877 0.2877 0.2732 0.2315 0.2379 0.2464 0.2464 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.14089833
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -400787.90452647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66167097
PAW double counting = 61838.49458565 -60217.20130361
entropy T*S EENTRO = 0.00124517
eigenvalues EBANDS = -2489.15274437
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68455178 eV
energy without entropy = -417.68579694 energy(sigma->0) = -417.68496683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5493
total energy-change (2. order) :-0.4165633E-03 (-0.3916871E-06)
number of electron 674.0000009 magnetization 0.0013357
augmentation part 200.2038330 magnetization 0.0018123
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.241854 electrons x Angstroem
Tr[quadrupol] -14416.045257
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001711 eV
added-field ion interaction -16.553848 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47664E-03 rms(broyden)= 0.47574E-03
rms(prec ) = 0.55531E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2004
12.1818 8.3585 3.3615 2.3085 2.1009 2.1009 1.8711 1.3799 1.3799 1.2960
1.1770 1.0439 0.8248 0.7076 0.7076 0.6388 0.5362 0.5362 0.5730 0.5510
0.1038 0.4404 0.4230 0.3825 0.3674 0.1903 0.1718 0.1654 0.1666 0.1682
0.3367 0.3153 0.3038 0.2902 0.2739 0.2748 0.2316 0.2380 0.2464 0.2464
0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.09666657
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -400788.05164235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66168751
PAW double counting = 61838.50792209 -60217.21428045
entropy T*S EENTRO = 0.00124559
eigenvalues EBANDS = -2488.96218984
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68496834 eV
energy without entropy = -417.68621393 energy(sigma->0) = -417.68538354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4870
total energy-change (2. order) :-0.3133570E-03 (-0.3128901E-06)
number of electron 674.0000009 magnetization -0.0001194
augmentation part 200.2039165 magnetization 0.0007426
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.242752 electrons x Angstroem
Tr[quadrupol] -14416.053912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001724 eV
added-field ion interaction -16.615264 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52135E-03 rms(broyden)= 0.52053E-03
rms(prec ) = 0.66144E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2129
12.4519 8.6412 3.4342 2.2681 2.2681 2.1456 1.8977 1.4533 1.4533 1.3125
1.3125 1.0323 0.9461 0.7020 0.7020 0.6954 0.5560 0.5560 0.5797 0.5644
0.4358 0.4358 0.1112 0.3880 0.3729 0.3649 0.1903 0.1718 0.1654 0.1665
0.1683 0.3352 0.3150 0.3042 0.2898 0.2747 0.2756 0.2316 0.2380 0.2464
0.2464 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.03523783
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -400788.28454591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66164879
PAW double counting = 61838.49978603 -60217.20632455
entropy T*S EENTRO = 0.00124451
eigenvalues EBANDS = -2488.66795095
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68528170 eV
energy without entropy = -417.68652621 energy(sigma->0) = -417.68569653
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3807
total energy-change (2. order) :-0.1486237E-03 (-0.1235896E-06)
number of electron 674.0000009 magnetization -0.0031804
augmentation part 200.2039617 magnetization -0.0024271
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.243488 electrons x Angstroem
Tr[quadrupol] -14416.025648
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001734 eV
added-field ion interaction -17.392147 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47126E-03 rms(broyden)= 0.47036E-03
rms(prec ) = 0.64058E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2467
13.0937 9.4602 3.5969 2.3657 2.3657 2.0036 2.0036 1.3731 1.3731 1.4248
1.4248 1.1694 0.9885 0.7826 0.6796 0.6796 0.5635 0.5635 0.6251 0.5719
0.5719 0.4332 0.4332 0.1127 0.3881 0.3725 0.3517 0.1892 0.1718 0.1683
0.1665 0.1654 0.3203 0.3135 0.2991 0.2904 0.2729 0.2729 0.2316 0.2380
0.2464 0.2464 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.25834433
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -400788.49379516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66174064
PAW double counting = 61838.47770108 -60217.18420126
entropy T*S EENTRO = 0.00124314
eigenvalues EBANDS = -2487.68208564
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68543032 eV
energy without entropy = -417.68667346 energy(sigma->0) = -417.68584470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3784
total energy-change (2. order) :-0.1207154E-03 (-0.8337116E-07)
number of electron 674.0000009 magnetization -0.0024279
augmentation part 200.2040464 magnetization -0.0012154
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.244096 electrons x Angstroem
Tr[quadrupol] -14416.034886
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001743 eV
added-field ion interaction -17.435587 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30889E-03 rms(broyden)= 0.30751E-03
rms(prec ) = 0.36061E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2547
13.0887 9.4307 3.9387 2.5606 2.5606 1.9896 1.9896 1.4146 1.4146 1.5988
1.2871 1.2871 1.0171 0.9131 0.7023 0.7023 0.7040 0.5563 0.5563 0.5822
0.5571 0.4628 0.4286 0.4286 0.1106 0.3861 0.3606 0.3448 0.1890 0.1718
0.1683 0.1665 0.1654 0.3205 0.3132 0.2990 0.2901 0.2729 0.2729 0.2316
0.2379 0.2463 0.2463 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.21489506
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -400788.70968026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66183603
PAW double counting = 61838.43942153 -60217.14611692
entropy T*S EENTRO = 0.00124690
eigenvalues EBANDS = -2487.42277591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68555104 eV
energy without entropy = -417.68679793 energy(sigma->0) = -417.68596667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3438
total energy-change (2. order) :-0.8979523E-04 (-0.6562203E-07)
number of electron 674.0000009 magnetization -0.0005707
augmentation part 200.2040245 magnetization 0.0004162
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.244800 electrons x Angstroem
Tr[quadrupol] -14416.006366
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001753 eV
added-field ion interaction -18.216288 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28095E-03 rms(broyden)= 0.27945E-03
rms(prec ) = 0.33641E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2093
11.7746 6.3391 4.4603 2.5421 2.5421 1.8180 1.8180 1.5518 1.3296 1.3296
1.0827 0.9045 0.8767 0.8767 0.7581 0.6078 0.6078 0.6099 0.5956 0.5183
0.0952 0.4423 0.4207 0.3902 0.1719 0.1719 0.1654 0.1666 0.3534 0.3368
0.3217 0.3123 0.3017 0.2291 0.2382 0.2458 0.2419 0.2804 0.2719 0.2719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.43418418
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -400788.93525494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66218048
PAW double counting = 61838.43954021 -60217.14627040
entropy T*S EENTRO = 0.00124759
eigenvalues EBANDS = -2486.41689049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68564083 eV
energy without entropy = -417.68688842 energy(sigma->0) = -417.68605669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3072
total energy-change (2. order) :-0.4991080E-04 (-0.4270841E-07)
number of electron 674.0000009 magnetization -0.0006044
augmentation part 200.2039577 magnetization -0.0001035
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.245238 electrons x Angstroem
Tr[quadrupol] -14416.012808
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001759 eV
added-field ion interaction -18.248825 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15372E-03 rms(broyden)= 0.15096E-03
rms(prec ) = 0.17329E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2234
11.7879 5.9841 5.3404 3.0596 2.3425 1.8399 1.8399 1.7545 1.3701 1.3701
1.1257 0.9028 0.9028 0.8522 0.7631 0.6122 0.6122 0.6554 0.5955 0.5456
0.5456 0.1009 0.4275 0.3895 0.3895 0.1718 0.1718 0.1654 0.1666 0.3469
0.3235 0.3168 0.3111 0.3000 0.2803 0.2709 0.2709 0.2291 0.2382 0.2458
0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.40164095
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -400789.11707559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66255646
PAW double counting = 61838.46381126 -60217.17052866
entropy T*S EENTRO = 0.00124714
eigenvalues EBANDS = -2486.20296485
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68569074 eV
energy without entropy = -417.68693788 energy(sigma->0) = -417.68610645
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2939
total energy-change (2. order) :-0.4125375E-04 (-0.3224093E-07)
number of electron 674.0000009 magnetization 0.0006771
augmentation part 200.2039323 magnetization 0.0011207
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.245404 electrons x Angstroem
Tr[quadrupol] -14416.015262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001762 eV
added-field ion interaction -18.261183 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12925E-03 rms(broyden)= 0.12596E-03
rms(prec ) = 0.14021E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2487
11.7680 7.1021 5.7773 3.0573 2.3107 1.9151 1.9151 1.8697 1.3076 1.3076
1.1906 0.9328 0.9328 0.8251 0.7961 0.7961 0.6071 0.6071 0.6141 0.5626
0.5626 0.1027 0.4278 0.3956 0.3956 0.1710 0.1710 0.1654 0.1666 0.3477
0.3439 0.2289 0.2377 0.2405 0.2458 0.2678 0.2710 0.2741 0.3173 0.3149
0.3034 0.2985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.38928104
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -400789.19007142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66264209
PAW double counting = 61838.46817030 -60217.17495318
entropy T*S EENTRO = 0.00124712
eigenvalues EBANDS = -2486.11767050
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68573199 eV
energy without entropy = -417.68697912 energy(sigma->0) = -417.68614770
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3470
total energy-change (2. order) :-0.2658668E-04 (-0.5682237E-07)
number of electron 674.0000009 magnetization 0.0006559
augmentation part 200.2039044 magnetization 0.0007592
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.244807 electrons x Angstroem
Tr[quadrupol] -14416.500953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001753 eV
added-field ion interaction -8.721403 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76254E-03 rms(broyden)= 0.76195E-03
rms(prec ) = 0.11096E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2435
11.8282 7.1469 5.8089 3.0660 2.2699 1.9786 1.9404 1.9404 1.3618 1.3618
1.2710 1.0178 0.8612 0.8612 0.7937 0.7518 0.7518 0.6062 0.6062 0.0175
0.5946 0.5946 0.5497 0.4237 0.3889 0.1705 0.1705 0.1654 0.1666 0.3674
0.3452 0.3284 0.2243 0.3150 0.3102 0.2367 0.2383 0.2453 0.2978 0.2855
0.2637 0.2729 0.2729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.92906878
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -400789.28524066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66284513
PAW double counting = 61838.46481396 -60217.17163081
entropy T*S EENTRO = 0.00125105
eigenvalues EBANDS = -2495.56248857
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68575858 eV
energy without entropy = -417.68700963 energy(sigma->0) = -417.68617560
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2442
total energy-change (2. order) :-0.3684399E-06 (-0.7574414E-08)
number of electron 674.0000009 magnetization 0.0006559
augmentation part 200.2039044 magnetization 0.0007592
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.244551 electrons x Angstroem
Tr[quadrupol] -14416.723036
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001750 eV
added-field ion interaction -4.334406 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.31607001
Ewald energy TEWEN = 350844.32498923
-Hartree energ DENC = -400789.27365609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66280841
PAW double counting = 61838.45925243 -60217.16605266
entropy T*S EENTRO = 0.00125127
eigenvalues EBANDS = -2499.96105487
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68575895 eV
energy without entropy = -417.68701022 energy(sigma->0) = -417.68617604
--------------------------------------------------------------------------------------------------------
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 -73.7787 2 -73.7761 3 -73.7839 4 -73.7691 5 -73.7786
6 -73.7554 7 -73.7748 8 -73.7740 9 -73.7636 10 -73.7726
11 -73.7740 12 -73.7773 13 -73.7614 14 -73.7709 15 -73.7731
16 -73.7579 17 -74.2964 18 -74.2899 19 -74.3000 20 -74.2889
21 -74.2916 22 -74.2923 23 -74.2877 24 -74.2721 25 -74.2960
26 -74.3012 27 -74.2870 28 -74.2786 29 -74.3058 30 -74.3003
31 -74.2691 32 -74.3038 33 -74.3063 34 -74.2788 35 -74.3199
36 -74.2961 37 -74.2853 38 -74.2953 39 -74.2919 40 -74.2922
41 -74.2922 42 -74.3086 43 -74.3012 44 -74.2883 45 -74.2856
46 -74.2952 47 -74.2976 48 -74.2853 49 -73.9189 50 -73.7534
51 -73.9777 52 -73.7665 53 -73.7820 54 -73.7971 55 -73.7836
56 -73.8061 57 -73.7645 58 -73.7786 59 -73.7919 60 -73.7909
61 -73.8126 62 -73.7659 63 -73.8146 64 -73.8073 65 -41.3187
66 -41.0709 67 -39.8341 68 -40.2791 69 -77.7109 70 -76.7799
71 -76.6796 72 -76.7232 73 -95.0041
E-fermi : -0.1266 XC(G=0): -5.1574 alpha+bet : -5.3902
Fermi energy: -0.1265586553
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6672 1.00000
2 -22.3625 1.00000
3 -21.1880 1.00000
4 -21.1302 1.00000
5 -10.6725 1.00000
6 -9.9951 1.00000
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9 -8.3692 1.00000
10 -7.8980 1.00000
11 -7.8893 1.00000
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14 -7.8818 1.00000
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16 -7.4609 1.00000
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18 -7.2003 1.00000
19 -6.9671 1.00000
20 -6.9584 1.00000
21 -6.9524 1.00000
22 -6.8713 1.00000
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25 -6.8117 1.00000
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27 -6.8032 1.00000
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81 -5.1200 1.00000
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122 -4.1236 1.00000
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237 -2.1531 1.00000
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240 -2.1413 1.00000
241 -2.1402 1.00000
242 -2.1262 1.00000
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258 -1.6826 1.00000
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260 -1.6755 1.00000
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262 -1.6663 1.00000
263 -1.6444 1.00000
264 -1.6427 1.00000
265 -1.6395 1.00000
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268 -1.6273 1.00000
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270 -1.4750 1.00000
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275 -1.4176 1.00000
276 -1.4130 1.00000
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278 -1.3972 1.00000
279 -1.3848 1.00000
280 -1.3662 1.00000
281 -1.3501 1.00000
282 -1.3454 1.00000
283 -1.3436 1.00000
284 -1.3366 1.00000
285 -1.3177 1.00000
286 -1.3106 1.00000
287 -1.2942 1.00000
288 -1.2004 1.00000
289 -1.1957 1.00000
290 -1.1846 1.00000
291 -1.1812 1.00000
292 -1.1794 1.00000
293 -1.1743 1.00000
294 -1.1654 1.00000
295 -1.0809 1.00000
296 -1.0743 1.00000
297 -1.0689 1.00000
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299 -0.8910 1.00000
300 -0.8517 1.00000
301 -0.6855 1.00000
302 -0.6776 1.00000
303 -0.6659 1.00000
304 -0.6595 1.00000
305 -0.6561 1.00000
306 -0.6542 1.00000
307 -0.6032 1.00000
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309 -0.5626 1.00000
310 -0.4726 1.00000
311 -0.4646 1.00000
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314 -0.4329 1.00000
315 -0.3995 1.00000
316 -0.3506 1.00000
317 -0.3383 1.00000
318 -0.2953 1.00001
319 -0.2629 1.00039
320 -0.2600 1.00053
321 -0.2556 1.00080
322 -0.1548 0.90365
323 -0.1478 0.82583
324 -0.1031 0.14726
325 -0.1004 0.11742
326 -0.0907 0.03412
327 -0.0868 0.01111
328 -0.0865 0.00988
329 -0.0828 -0.00682
330 -0.0809 -0.01348
331 -0.0787 -0.01997
332 -0.0766 -0.02497
333 -0.0761 -0.02609
334 -0.0690 -0.03452
335 -0.0551 -0.03062
336 -0.0256 -0.00750
337 -0.0239 -0.00672
338 -0.0216 -0.00573
339 0.1097 -0.00000
340 0.1271 -0.00000
341 0.1322 -0.00000
342 0.1374 -0.00000
343 0.1535 -0.00000
344 0.1562 -0.00000
345 0.1565 -0.00000
346 0.1653 -0.00000
347 0.1702 -0.00000
348 0.1731 -0.00000
349 0.1743 -0.00000
350 0.1786 -0.00000
351 0.1815 -0.00000
352 0.2110 -0.00000
353 0.2863 -0.00000
354 0.4421 -0.00000
355 0.4489 -0.00000
356 0.4565 -0.00000
357 0.4875 -0.00000
358 0.4881 -0.00000
359 0.4891 -0.00000
360 0.5612 -0.00000
361 0.8153 -0.00000
362 0.8200 -0.00000
363 0.8383 -0.00000
364 0.8860 -0.00000
365 1.9368 0.00000
366 1.9391 0.00000
367 1.9417 0.00000
368 1.9431 0.00000
369 1.9435 0.00000
370 1.9447 0.00000
371 2.1946 0.00000
372 2.2104 0.00000
373 2.2325 0.00000
374 2.2449 0.00000
375 2.2564 0.00000
376 2.2697 0.00000
377 2.2737 0.00000
378 2.2820 0.00000
379 2.4100 0.00000
380 2.4613 0.00000
381 2.4678 0.00000
382 2.4730 0.00000
383 2.4774 0.00000
384 2.4902 0.00000
385 2.5223 0.00000
386 2.6064 0.00000
387 2.6138 0.00000
388 2.6341 0.00000
389 2.9473 0.00000
390 2.9504 0.00000
391 2.9631 0.00000
392 3.5475 0.00000
393 3.5710 0.00000
394 3.5778 0.00000
395 3.5878 0.00000
396 3.6251 0.00000
397 3.6711 0.00000
398 4.2555 0.00000
399 4.3800 0.00000
400 4.4237 0.00000
401 4.5361 0.00000
402 4.5560 0.00000
403 4.6319 0.00000
404 4.7396 0.00000
405 5.0400 0.00000
406 5.1795 0.00000
407 5.2664 0.00000
408 5.3497 0.00000
409 5.4028 0.00000
410 5.4223 0.00000
411 5.4446 0.00000
412 5.4680 0.00000
413 5.5138 0.00000
414 5.5531 0.00000
415 5.7450 0.00000
416 5.8317 0.00000
417 5.8988 0.00000
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419 5.9349 0.00000
420 5.9685 0.00000
421 6.0370 0.00000
422 6.0854 0.00000
423 6.0967 0.00000
424 6.2757 0.00000
425 6.3113 0.00000
426 6.3994 0.00000
427 6.4313 0.00000
428 6.4597 0.00000
429 6.5208 0.00000
430 6.5433 0.00000
431 6.6049 0.00000
432 6.7256 0.00000
433 6.7666 0.00000
434 6.7895 0.00000
435 6.8247 0.00000
436 6.8588 0.00000
437 6.9188 0.00000
438 7.0600 0.00000
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440 7.2011 0.00000
441 7.2206 0.00000
442 7.2475 0.00000
443 7.2559 0.00000
444 7.2721 0.00000
445 7.2931 0.00000
446 7.3461 0.00000
447 7.4220 0.00000
448 7.4502 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.6671 1.00000
2 -22.3624 1.00000
3 -21.1879 1.00000
4 -21.1301 1.00000
5 -10.6724 1.00000
6 -9.9948 1.00000
7 -9.4823 1.00000
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10 -8.1946 1.00000
11 -8.1899 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) -37.65386
E6 (eV) : -19.9028
E8 (eV) : -17.7511
% 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 386523.12439385708.06132************ -280.14286 128.72173 175.43301
Hartree396748.19255396095.67663************ -145.69605 106.35653 182.02184
E(xc) -2990.53531 -2991.21382 -3010.52908 -0.51674 0.09523 -0.11202
Local ************************801247.94799 402.87309 -229.62379 -357.58293
n-local 306.85584 307.20021 241.73343 -0.65398 -0.53328 -0.72438
augment 3335.76768 3336.67096 3451.94120 0.91526 -0.80854 -0.09327
Kinetic 9848.03171 9853.92579 10183.87419 22.32737 -4.71037 0.95003
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.62379 -39.55586 -26.60650 0.00913 -0.01048 -0.03678
-------------------------------------------------------------------------------------
Total -65.35504 -65.48316 -0.05933 -0.88477 -0.51298 -0.14450
in kB -33.85763 -33.92401 -0.03074 -0.45836 -0.26575 -0.07486
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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0.744E+01 0.168E+02 -.753E+03 -.757E+01 -.167E+02 0.753E+03 0.123E+00 -.660E-01 0.105E+00 -.683E-03 0.251E-03 0.592E-01
0.145E+02 -.932E+01 -.757E+03 -.145E+02 0.927E+01 0.757E+03 -.208E-03 0.456E-01 0.258E+00 -.140E-03 -.966E-03 0.593E-01
0.167E+02 0.107E+02 -.794E+03 -.164E+02 -.105E+02 0.794E+03 -.284E+00 -.139E+00 -.257E-01 0.909E-03 0.505E-03 0.598E-01
0.605E+01 -.430E+01 -.773E+03 -.606E+01 0.429E+01 0.773E+03 0.111E-01 0.168E-01 0.371E+00 0.708E-03 -.355E-03 0.598E-01
-.494E+00 0.156E+02 -.772E+03 0.540E+00 -.155E+02 0.771E+03 -.532E-01 -.115E-01 0.421E+00 -.586E-03 0.400E-03 0.592E-01
-.142E+01 -.200E+01 -.782E+03 0.143E+01 0.201E+01 0.781E+03 -.128E-01 -.120E-01 0.412E+00 0.223E-03 0.144E-03 0.596E-01
0.474E+01 0.105E+02 -.777E+03 -.475E+01 -.105E+02 0.777E+03 0.109E-01 0.260E-01 0.382E+00 0.299E-03 0.942E-03 0.599E-01
0.670E+01 -.650E+01 -.772E+03 -.666E+01 0.653E+01 0.772E+03 -.335E-01 -.151E-01 0.445E+00 -.124E-03 -.557E-03 0.594E-01
-.140E+02 -.817E+01 -.768E+03 0.140E+02 0.815E+01 0.768E+03 0.229E-01 0.122E-01 0.377E+00 0.124E-03 -.122E-03 0.593E-01
-.158E+02 0.127E+02 -.744E+03 0.158E+02 -.127E+02 0.744E+03 0.157E-01 0.538E-01 0.383E+00 -.789E-03 0.176E-03 0.592E-01
-.681E+01 -.141E+02 -.736E+03 0.683E+01 0.142E+02 0.736E+03 -.123E-01 -.107E-01 0.256E+00 -.699E-03 -.699E-03 0.590E-01
-.656E+01 0.511E+01 -.772E+03 0.658E+01 -.516E+01 0.772E+03 -.423E-02 0.483E-01 0.473E+00 0.547E-03 0.413E-03 0.601E-01
-.699E+01 -.122E+02 -.775E+03 0.697E+01 0.122E+02 0.774E+03 0.158E-01 0.120E-01 0.422E+00 0.163E-03 0.319E-04 0.597E-01
0.629E-01 -.592E+00 -.780E+03 -.986E-01 0.614E+00 0.779E+03 0.499E-01 -.927E-02 0.432E+00 0.616E-03 0.522E-03 0.603E-01
0.152E+01 -.176E+02 -.761E+03 -.157E+01 0.176E+02 0.760E+03 0.510E-01 -.221E-01 0.478E+00 -.266E-03 -.714E-03 0.596E-01
-.446E+01 0.448E+01 -.781E+03 0.447E+01 -.447E+01 0.781E+03 0.422E-02 0.320E-04 0.350E+00 -.329E-03 0.434E-04 0.595E-01
-.245E+02 0.365E+02 -.239E+04 0.248E+02 -.369E+02 0.238E+04 -.303E+00 0.343E+00 0.232E+01 -.910E-03 -.200E-03 0.189E-01
0.167E+02 0.778E+02 -.258E+04 -.166E+02 -.782E+02 0.258E+04 -.969E-01 0.310E+00 0.985E+00 -.855E-03 0.386E-03 0.181E-01
0.755E+02 0.478E+02 -.247E+04 -.759E+02 -.482E+02 0.247E+04 0.342E+00 0.361E+00 0.248E+01 -.584E-03 -.284E-03 0.164E-01
-.289E+02 0.628E+02 -.259E+04 0.290E+02 -.629E+02 0.259E+04 -.419E-01 0.727E-01 0.638E+00 -.424E-03 0.142E-03 0.180E-01
0.164E+02 -.900E+02 -.250E+04 -.162E+02 0.906E+02 0.250E+04 -.209E+00 -.558E+00 0.887E+00 -.600E-03 -.577E-03 0.189E-01
0.708E+01 -.244E+02 -.263E+04 -.710E+01 0.244E+02 0.263E+04 0.273E-01 -.897E-02 0.882E+00 0.526E-04 -.480E-03 0.183E-01
0.497E+02 -.455E+02 -.258E+04 -.499E+02 0.457E+02 0.258E+04 0.158E+00 -.222E+00 0.810E+00 0.140E-04 -.934E-03 0.186E-01
0.472E+01 0.100E+02 -.263E+04 -.472E+01 -.101E+02 0.263E+04 -.705E-02 0.359E-01 0.957E+00 -.433E-03 -.242E-03 0.182E-01
0.260E+02 0.329E+02 -.262E+04 -.261E+02 -.332E+02 0.262E+04 0.121E+00 0.281E+00 0.113E+01 0.367E-03 0.783E-03 0.182E-01
0.251E+02 0.116E+02 -.261E+04 -.254E+02 -.116E+02 0.261E+04 0.277E+00 0.323E-01 0.111E+01 0.924E-03 -.113E-03 0.181E-01
-.146E+02 0.178E+02 -.263E+04 0.146E+02 -.178E+02 0.263E+04 0.281E-01 0.418E-02 0.954E+00 0.925E-03 0.423E-03 0.185E-01
-.675E+02 0.158E+02 -.256E+04 0.676E+02 -.158E+02 0.256E+04 -.115E+00 -.306E-01 0.671E+00 0.585E-03 0.135E-03 0.181E-01
-.840E+01 -.732E+01 -.263E+04 0.839E+01 0.728E+01 0.263E+04 0.161E-01 0.590E-01 0.975E+00 0.755E-04 0.535E-03 0.184E-01
-.503E+02 -.714E+02 -.256E+04 0.504E+02 0.714E+02 0.256E+04 -.598E-01 0.432E-01 0.261E+00 0.125E-03 0.170E-03 0.180E-01
-.352E+01 -.427E+02 -.262E+04 0.356E+01 0.426E+02 0.262E+04 -.354E-01 0.781E-01 0.936E+00 0.305E-03 0.385E-03 0.185E-01
-.195E+02 -.250E+02 -.262E+04 0.194E+02 0.250E+02 0.262E+04 0.898E-01 0.310E-01 0.968E+00 0.476E-03 -.148E-03 0.183E-01
-.588E+02 0.843E+02 -.290E+03 0.644E+02 -.917E+02 0.290E+03 -.522E+01 0.687E+01 -.502E-01 -.118E-03 0.844E-04 -.175E-02
-.562E+02 -.758E+02 -.275E+03 0.612E+02 0.830E+02 0.273E+03 -.464E+01 -.669E+01 0.197E+01 -.101E-03 -.710E-04 -.165E-02
-.376E+02 0.958E+01 -.312E+03 0.450E+02 -.103E+02 0.313E+03 -.751E+01 0.718E+00 -.111E+01 -.323E-03 0.190E-04 -.177E-02
0.377E+02 -.878E+02 -.318E+03 -.397E+02 0.953E+02 0.319E+03 0.192E+01 -.778E+01 -.846E+00 0.405E-04 -.325E-03 -.175E-02
0.514E+00 0.309E+02 -.173E+04 -.405E+02 -.300E+02 0.174E+04 0.396E+02 -.121E+01 -.758E+01 -.603E-03 -.502E-04 -.109E-01
0.162E+03 0.442E+02 -.186E+04 -.188E+03 -.774E+02 0.186E+04 0.263E+02 0.333E+02 0.756E+00 -.264E-03 -.101E-03 -.112E-01
-.318E+03 0.313E+02 -.147E+04 0.367E+03 -.309E+02 0.146E+04 -.486E+02 -.493E+00 0.105E+02 -.297E-04 0.397E-04 -.106E-01
0.154E+03 -.252E+03 -.149E+04 -.181E+03 0.296E+03 0.149E+04 0.263E+02 -.433E+02 -.638E+00 -.274E-03 0.781E-05 -.107E-01
0.798E+02 0.219E+03 -.155E+04 -.832E+02 -.225E+03 0.155E+04 0.363E+01 0.567E+01 -.225E+01 -.186E-03 0.128E-03 -.107E-01
-----------------------------------------------------------------------------------------------
-.319E+02 0.124E+02 -.263E+01 -.284E-13 0.000E+00 -.264E-10 0.319E+02 -.124E+02 0.239E+00 -.182E-02 -.224E-03 0.241E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.05150 6.38763 29.05022 -0.001304 -0.000747 0.003737
9.66678 8.78560 29.04809 -0.000890 0.001248 -0.001093
8.28203 6.38775 29.05155 0.002000 0.002697 0.005284
6.89514 8.78754 29.04561 0.000029 0.000429 -0.000912
12.43878 3.98501 0.00128 0.001699 0.001223 0.013535
11.05230 1.58612 29.04816 0.000606 0.003944 0.011683
9.66723 3.98546 29.04691 0.001607 0.000738 0.004064
2.73719 1.58713 0.00077 0.004894 0.003705 0.018453
15.20998 8.78844 29.04854 -0.001749 0.001865 -0.005887
13.82327 6.38736 29.05198 -0.003590 -0.003086 0.004814
12.43842 8.78694 29.04748 0.000032 -0.000519 0.000193
5.50981 6.38749 0.00034 -0.000226 0.001839 -0.000575
8.28234 1.58483 29.04837 0.001611 0.000401 0.007233
6.89567 3.98585 29.05226 -0.001776 -0.000929 -0.005209
5.50909 1.58477 0.00040 -0.006081 -0.000510 0.011294
4.12257 3.98582 29.05081 -0.003903 -0.001944 0.017991
12.43824 7.18306 2.29369 -0.001578 0.000336 -0.022426
11.05456 4.78473 2.29244 -0.003114 0.000308 -0.014772
9.66741 7.18468 2.29901 0.004309 -0.000614 -0.023101
13.82863 4.78165 2.30442 -0.002046 -0.000554 -0.011326
11.05138 9.58543 2.29331 0.002616 -0.002886 -0.019943
4.12410 2.38940 2.30645 0.006886 -0.003247 0.004249
8.28348 9.58732 2.29020 0.004224 -0.004639 -0.016999
12.45014 2.39002 2.30495 -0.002286 -0.005228 -0.016469
8.28115 4.78511 2.29255 0.009391 -0.007740 -0.034910
6.89659 7.18492 2.29423 0.003984 0.004537 -0.037230
5.50715 4.78296 2.29833 0.005991 -0.000272 -0.037135
15.21000 7.18046 2.29203 -0.003587 0.010322 -0.034741
9.66925 2.38461 2.29439 0.003821 0.001778 -0.019888
13.82459 9.58703 2.29337 -0.000746 0.003214 -0.024362
6.88942 2.38690 2.29476 0.008108 -0.010108 -0.027117
16.59852 9.58802 2.29073 0.003561 0.013884 -0.033905
5.50243 3.18270 4.56311 -0.011641 0.009915 -0.007995
4.12620 5.58133 4.55848 0.003691 -0.007659 -0.005787
2.75647 3.18831 4.59066 -0.002356 0.008229 0.009997
12.43649 5.57896 4.55186 -0.000922 0.003818 -0.012871
6.89911 0.78190 4.54987 -0.007781 0.004414 -0.014835
11.05609 7.98145 4.54993 0.002408 -0.000042 -0.017200
4.12362 0.77597 4.55281 -0.003722 -0.002303 -0.006447
13.82812 7.98515 4.54344 0.002577 0.006220 -0.027924
9.66730 5.57645 4.55481 0.005921 -0.004815 -0.020336
8.28553 3.17408 4.54092 0.008225 -0.007840 -0.038929
6.90183 5.58449 4.54522 0.007608 0.020736 -0.054524
11.05798 3.17734 4.54819 0.015087 -0.003128 -0.012558
8.27991 7.98181 4.55051 0.001991 0.012643 -0.025500
1.35309 0.78293 4.54808 0.014743 0.013432 -0.007885
5.50788 7.98893 4.53899 -0.000777 0.025698 -0.048405
9.66959 0.78122 4.55366 0.009990 0.007412 -0.022166
6.91276 3.96846 6.78948 -0.018032 0.012460 -0.021734
5.51398 1.55663 6.84308 -0.017280 -0.001096 0.028933
4.11966 3.99114 6.90330 -0.053422 0.000260 0.076229
8.28780 1.56774 6.85712 0.001034 -0.007510 0.016585
5.52578 6.40490 6.81693 -0.018828 0.023120 -0.000391
15.21219 8.77908 6.84839 0.001976 0.018059 0.019097
13.81238 6.39223 6.83024 -0.004789 0.024953 0.034070
12.44079 8.77456 6.84566 -0.005056 0.004965 0.029266
2.73481 1.55870 6.84840 0.006131 0.018881 0.054347
12.42452 3.97501 6.84830 -0.001583 0.011178 0.048860
11.05367 1.57247 6.84842 0.007499 0.007246 0.033111
9.67680 3.97401 6.85159 0.012514 0.004351 0.009190
9.66817 8.76880 6.84665 0.003987 0.017552 0.034424
8.29282 6.37837 6.86464 0.024743 0.035345 -0.031529
6.89955 8.77479 6.84510 0.006516 0.022810 0.022080
11.04965 6.37458 6.84903 0.010768 0.012774 0.033372
7.60299 3.54173 9.41266 0.377808 -0.523235 -0.250094
7.56009 5.06633 9.18201 0.299267 0.519001 -0.194343
5.34707 4.37584 9.35353 -0.085884 -0.016986 -0.105698
4.15726 5.39628 9.31138 -0.049060 -0.247188 -0.122711
7.00308 4.30033 9.40806 -0.375865 -0.274759 0.151321
4.36542 4.44009 9.20968 -0.295872 0.031588 0.088930
8.69148 4.31562 11.61595 0.228076 -0.164129 0.216645
6.56044 5.51693 11.94557 -0.428566 0.515690 0.285292
7.27755 4.27067 11.93334 0.296382 -0.141506 0.143582
-----------------------------------------------------------------------------------
total drift: 0.000324 0.000389 0.011130
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.3396236023 eV
energy without entropy= -455.3408748700 energy(sigma->0) = -455.34004069
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.214 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 7.835
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 0.272 7.200 7.838
32 0.365 0.273 7.196 7.834
33 0.366 0.276 7.195 7.837
34 0.365 0.273 7.199 7.838
35 0.366 0.274 7.191 7.831
36 0.366 0.273 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 7.838
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 7.838
49 0.371 0.227 7.212 7.809
50 0.374 0.213 7.210 7.797
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 7.793
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 7.793
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 7.793
64 0.377 0.217 7.200 7.794
65 1.175 0.647 0.365 2.187
66 1.161 0.645 0.359 2.165
67 1.153 0.716 0.347 2.216
68 1.163 0.616 0.345 2.123
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 0.625 0.000 0.780
73 0.520 0.700 0.114 1.334
--------------------------------------------------
tot 29.46 21.49 462.36 513.32
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): 4844.887
User time (sec): 4624.888
System time (sec): 220.000
Elapsed time (sec): 4851.269
Maximum memory used (kb): 215976.
Average memory used (kb): N/A
Minor page faults: 487731
Major page faults: 8
Voluntary context switches: 3106