./iterations/neb0_image01_iter25_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 09:35:24
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- 1 2.77 3 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 6 2.77 2 2.77 3 2.77 8 2.77 9 2.77 32 2.80 23 2.80
26 2.81
5 0.914 0.415 0.000- 8 2.77 6 2.77 16 2.77 7 2.77 10 2.77 1 2.77 18 2.80 24 2.80
20 2.81
6 0.914 0.165 1.000- 13 2.77 9 2.77 7 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 14 2.77 5 2.77 13 2.77 1 2.77 3 2.77 18 2.80 25 2.80
29 2.80
8 0.164 0.165 1.000- 5 2.77 16 2.77 6 2.77 4 2.77 15 2.77 2 2.77 23 2.80 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 10 2.77 12 2.77 32 2.80 30 2.80
28 2.81
10 0.914 0.665 1.000- 11 2.77 1 2.77 9 2.77 16 2.77 5 2.77 12 2.77 28 2.80 17 2.80
20 2.81
11 0.664 0.915 1.000- 10 2.77 15 2.77 1 2.77 13 2.77 2 2.77 9 2.77 21 2.80 30 2.80
17 2.80
12 0.164 0.665 1.000- 4 2.77 3 2.77 9 2.77 14 2.77 10 2.77 16 2.77 28 2.80 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 1.000- 11 2.77 2 2.77 8 2.77 14 2.77 16 2.77 13 2.77 31 2.80 21 2.80
22 2.81
16 0.164 0.415 1.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.80 20 2.80
22 2.81
17 0.748 0.748 0.079- 40 2.76 38 2.76 18 2.77 36 2.77 19 2.77 28 2.77 21 2.77 20 2.77
30 2.78 10 2.80 1 2.80 11 2.80
18 0.748 0.498 0.079- 36 2.76 41 2.77 17 2.77 44 2.77 24 2.77 29 2.77 19 2.77 25 2.77
20 2.77 5 2.80 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 25 2.77 17 2.77 21 2.77 18 2.77
23 2.77 3 2.80 1 2.80 2 2.81
20 0.998 0.498 0.079- 36 2.76 24 2.76 34 2.76 22 2.76 27 2.76 28 2.77 18 2.77 17 2.77
35 2.78 16 2.80 5 2.81 10 2.81
21 0.498 0.998 0.079- 39 2.76 37 2.77 38 2.77 23 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- 24 2.76 33 2.76 20 2.76 27 2.76 39 2.77 31 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 45 2.77 32 2.77 19 2.77 22 2.77
26 2.77 8 2.80 2 2.80 4 2.80
24 0.999 0.249 0.079- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78
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 45 2.76 43 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 2.81
27 0.248 0.498 0.079- 43 2.76 34 2.76 22 2.76 20 2.76 31 2.77 28 2.77 33 2.77 25 2.77
26 2.77 16 2.80 14 2.80 12 2.80
28 0.998 0.748 0.079- 47 2.76 40 2.76 27 2.77 20 2.77 34 2.77 17 2.77 26 2.77 30 2.78
32 2.78 12 2.80 10 2.80 9 2.81
29 0.748 0.248 0.079- 42 2.75 44 2.76 48 2.77 32 2.77 30 2.77 18 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 32 2.77 21 2.77 17 2.78 31 2.78
28 2.78 9 2.80 13 2.80 11 2.80
31 0.497 0.249 0.079- 42 2.76 22 2.77 27 2.77 37 2.77 21 2.77 25 2.77 33 2.77 30 2.78
29 2.78 15 2.80 14 2.80 13 2.81
32 0.998 0.999 0.079- 47 2.76 46 2.76 48 2.77 29 2.77 23 2.77 26 2.77 30 2.77 28 2.78
24 2.78 6 2.80 9 2.80 4 2.80
33 0.331 0.331 0.157- 35 2.75 49 2.75 22 2.76 34 2.77 27 2.77 31 2.77 39 2.77 37 2.78
43 2.78 42 2.78 50 2.80 51 2.83
34 0.082 0.581 0.157- 35 2.76 20 2.76 27 2.76 33 2.77 28 2.77 40 2.77 47 2.77 43 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 20 2.78
46 2.79 44 2.79 24 2.79 51 2.80
36 0.831 0.581 0.157- 20 2.76 18 2.76 17 2.77 44 2.77 41 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 2.77 31 2.77 21 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 56 2.80 52 2.80
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 2.79 61 2.79 64 2.80
39 0.332 0.081 0.157- 21 2.76 22 2.77 23 2.77 45 2.77 38 2.77 46 2.77 35 2.77 33 2.77
37 2.78 50 2.79 57 2.79 61 2.80
40 0.831 0.832 0.156- 28 2.76 30 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.77
36 2.78 55 2.79 56 2.80 54 2.80
41 0.582 0.581 0.157- 43 2.77 25 2.77 18 2.77 19 2.77 36 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 37 2.77 48 2.77 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 0.157- 25 2.76 27 2.76 26 2.76 49 2.76 41 2.77 45 2.77 34 2.78 53 2.78
42 2.78 33 2.78 47 2.78 62 2.82
44 0.832 0.331 0.157- 24 2.75 29 2.76 46 2.77 18 2.77 36 2.77 48 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 23 2.77 47 2.77 46 2.77 38 2.78
41 2.78 63 2.79 61 2.79 62 2.82
46 0.081 0.081 0.157- 24 2.76 32 2.76 44 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- 26 2.76 32 2.76 28 2.76 48 2.77 40 2.77 46 2.77 45 2.77 53 2.77
34 2.77 43 2.78 54 2.80 63 2.80
48 0.831 0.081 0.157- 42 2.77 47 2.77 30 2.77 32 2.77 40 2.77 44 2.77 37 2.77 29 2.77
46 2.77 59 2.79 52 2.80 54 2.80
49 0.417 0.413 0.234- 66 2.72 42 2.75 33 2.75 65 2.76 60 2.76 43 2.76 52 2.77 62 2.78
50 2.79 51 2.79 53 2.80
50 0.416 0.162 0.235- 56 2.76 61 2.77 52 2.77 57 2.78 37 2.79 49 2.79 39 2.79 33 2.80
51 2.80
51 0.164 0.416 0.237- 55 2.78 67 2.78 58 2.79 53 2.79 49 2.79 35 2.80 57 2.80 50 2.80
34 2.83 33 2.83
52 0.666 0.163 0.236- 54 2.76 59 2.77 49 2.77 56 2.77 50 2.77 60 2.78 48 2.80 37 2.80
42 2.82
53 0.165 0.667 0.235- 63 2.74 54 2.76 62 2.76 47 2.77 43 2.78 34 2.78 51 2.79 55 2.80
49 2.80
54 0.915 0.914 0.236- 53 2.76 52 2.76 59 2.77 55 2.77 56 2.77 63 2.77 48 2.80 40 2.80
47 2.80
55 0.913 0.666 0.235- 56 2.75 64 2.76 54 2.77 51 2.78 36 2.78 40 2.79 58 2.79 34 2.79
53 2.80
56 0.665 0.914 0.236- 55 2.75 50 2.76 52 2.77 54 2.77 61 2.77 64 2.77 38 2.79 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 46 2.79 58 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 2.79 55 2.79 44 2.79 57 2.79
36 2.80
59 0.915 0.164 0.236- 52 2.77 58 2.77 54 2.77 57 2.77 60 2.77 63 2.77 48 2.79 46 2.80
44 2.80
60 0.666 0.414 0.236- 58 2.75 49 2.76 64 2.77 59 2.77 62 2.77 52 2.78 41 2.80 44 2.80
42 2.81
61 0.415 0.913 0.236- 62 2.76 64 2.76 50 2.77 57 2.77 63 2.77 56 2.77 45 2.79 38 2.79
39 2.80
62 0.416 0.664 0.236- 66 2.75 64 2.76 61 2.76 53 2.76 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 47 2.80
46 2.80
64 0.665 0.664 0.236- 62 2.76 55 2.76 61 2.76 58 2.77 60 2.77 56 2.77 41 2.79 36 2.80
38 2.80
65 0.501 0.369 0.324- 69 0.97 66 1.55 67 2.39 49 2.76
66 0.419 0.529 0.316- 69 1.01 65 1.55 67 2.33 49 2.72 62 2.75
67 0.256 0.455 0.322- 70 1.01 68 1.58 66 2.33 65 2.39 51 2.78
68 0.094 0.562 0.321- 70 0.98 67 1.58
69 0.405 0.447 0.324- 65 0.97 66 1.01
70 0.162 0.463 0.317- 68 0.98 67 1.01
71 0.557 0.451 0.399-
72 0.304 0.576 0.411-
73 0.435 0.442 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)
0.664207680 0.665287160 0.999913940
0.414431530 0.915034670 0.999851520
0.414395700 0.665281510 0.999954180
0.164334600 0.915238530 0.999765480
0.914425750 0.415054200 0.000014870
0.914309970 0.165189350 0.999830450
0.664428750 0.415099800 0.999801930
0.164257800 0.165286410 0.999994790
0.914260290 0.915330050 0.999865910
0.914224250 0.665274780 0.999968110
0.664347540 0.915177340 0.999825360
0.164361220 0.665266650 0.999998440
0.664532870 0.165070410 0.999843990
0.414439520 0.415140420 0.999989160
0.414425750 0.165074110 0.999989280
0.164321230 0.415145220 0.999914110
0.747856420 0.748136390 0.078995370
0.747951890 0.498354560 0.078942980
0.497829390 0.748310990 0.079175110
0.998331760 0.498038300 0.079352990
0.497640010 0.998350450 0.078979670
0.247532770 0.248897340 0.079391070
0.247887640 0.998545580 0.078873260
0.998504230 0.248963310 0.079366860
0.497715280 0.498432630 0.078968560
0.247899360 0.748325870 0.079026280
0.247634800 0.498167300 0.079187700
0.998038660 0.747808500 0.078966310
0.747980310 0.248352690 0.079006930
0.747731430 0.998495750 0.078985050
0.497070280 0.248664010 0.079041910
0.997861480 0.998548210 0.078908360
0.330645640 0.331470020 0.157053190
0.081521740 0.581329240 0.156893330
0.082638060 0.332052700 0.157960480
0.831256170 0.581064380 0.156675900
0.581615420 0.081445090 0.156603650
0.581603850 0.831281460 0.156613990
0.331560190 0.080853050 0.156691960
0.831476020 0.831614470 0.156410220
0.581566140 0.580823740 0.156779000
0.581994960 0.330650290 0.156342920
0.331724120 0.581531510 0.156521320
0.831886680 0.330959180 0.156548480
0.331211200 0.831284590 0.156640180
0.081268510 0.081499830 0.156534820
0.080863830 0.831921350 0.156293760
0.831486870 0.081345660 0.156750630
0.416975580 0.413310160 0.233730770
0.416396110 0.162147550 0.235481970
0.164041950 0.415559230 0.237440040
0.665861320 0.163370440 0.235979290
0.165067800 0.666940770 0.234656690
0.914978230 0.914279820 0.235674000
0.913040220 0.665661760 0.235052140
0.665244090 0.913856690 0.235573540
0.165531990 0.162257810 0.235628440
0.913677420 0.413973280 0.235634980
0.915129590 0.163766500 0.235665100
0.665837170 0.413883620 0.235791570
0.415457130 0.913220310 0.235604400
0.415797830 0.664169790 0.236273270
0.165409960 0.913801590 0.235560170
0.664717900 0.663883160 0.235686150
0.500550800 0.369437660 0.324462430
0.418679620 0.528602980 0.316045500
0.255655480 0.455349400 0.322209360
0.094078670 0.561628120 0.320650130
0.405220070 0.447277630 0.324307130
0.162469720 0.462971950 0.316807070
0.557038580 0.451213260 0.399471950
0.304442930 0.575785170 0.410825620
0.435374490 0.441501700 0.410565930
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)
0.66420768 0.66528716 0.99991394
0.41443153 0.91503467 0.99985152
0.41439570 0.66528151 0.99995418
0.16433460 0.91523853 0.99976548
0.91442575 0.41505420 0.00001487
0.91430997 0.16518935 0.99983045
0.66442875 0.41509980 0.99980193
0.16425780 0.16528641 0.99999479
0.91426029 0.91533005 0.99986591
0.91422425 0.66527478 0.99996811
0.66434754 0.91517734 0.99982536
0.16436122 0.66526665 0.99999844
0.66453287 0.16507041 0.99984399
0.41443952 0.41514042 0.99998916
0.41442575 0.16507411 0.99998928
0.16432123 0.41514522 0.99991411
0.74785642 0.74813639 0.07899537
0.74795189 0.49835456 0.07894298
0.49782939 0.74831099 0.07917511
0.99833176 0.49803830 0.07935299
0.49764001 0.99835045 0.07897967
0.24753277 0.24889734 0.07939107
0.24788764 0.99854558 0.07887326
0.99850423 0.24896331 0.07936686
0.49771528 0.49843263 0.07896856
0.24789936 0.74832587 0.07902628
0.24763480 0.49816730 0.07918770
0.99803866 0.74780850 0.07896631
0.74798031 0.24835269 0.07900693
0.74773143 0.99849575 0.07898505
0.49707028 0.24866401 0.07904191
0.99786148 0.99854821 0.07890836
0.33064564 0.33147002 0.15705319
0.08152174 0.58132924 0.15689333
0.08263806 0.33205270 0.15796048
0.83125617 0.58106438 0.15667590
0.58161542 0.08144509 0.15660365
0.58160385 0.83128146 0.15661399
0.33156019 0.08085305 0.15669196
0.83147602 0.83161447 0.15641022
0.58156614 0.58082374 0.15677900
0.58199496 0.33065029 0.15634292
0.33172412 0.58153151 0.15652132
0.83188668 0.33095918 0.15654848
0.33121120 0.83128459 0.15664018
0.08126851 0.08149983 0.15653482
0.08086383 0.83192135 0.15629376
0.83148687 0.08134566 0.15675063
0.41697558 0.41331016 0.23373077
0.41639611 0.16214755 0.23548197
0.16404195 0.41555923 0.23744004
0.66586132 0.16337044 0.23597929
0.16506780 0.66694077 0.23465669
0.91497823 0.91427982 0.23567400
0.91304022 0.66566176 0.23505214
0.66524409 0.91385669 0.23557354
0.16553199 0.16225781 0.23562844
0.91367742 0.41397328 0.23563498
0.91512959 0.16376650 0.23566510
0.66583717 0.41388362 0.23579157
0.41545713 0.91322031 0.23560440
0.41579783 0.66416979 0.23627327
0.16540996 0.91380159 0.23556017
0.66471790 0.66388316 0.23568615
0.50055080 0.36943766 0.32446243
0.41867962 0.52860298 0.31604550
0.25565548 0.45534940 0.32220936
0.09407867 0.56162812 0.32065013
0.40522007 0.44727763 0.32430713
0.16246972 0.46297195 0.31680707
0.55703858 0.45121326 0.39947195
0.30444293 0.57578517 0.41082562
0.43537449 0.44150170 0.41056593
position of ions in cartesian coordinates (Angst):
11.05198980 6.38777915 29.04991048
9.66720945 8.78573906 29.04809703
8.28231812 6.38772490 29.05107955
6.89553997 8.78769643 29.04559736
12.43897860 3.98515818 0.00043201
11.05258173 1.58607162 29.04748489
9.66753973 3.98559601 29.04665632
2.73736664 1.58700355 29.05225937
15.21039817 8.78857516 29.04851509
13.82382979 6.38766028 29.05148425
12.43879405 8.78710891 29.04733702
5.51012856 6.38758222 29.05236541
8.28266875 1.58492962 29.04787826
6.89615940 3.98598602 29.05209580
5.50977672 1.58496514 29.05209929
4.12314963 3.98603211 29.04991542
12.43866552 7.18325908 2.29500594
11.05507098 4.78496965 2.29348388
9.66760882 7.18493551 2.30022782
13.82925430 4.78193307 2.30539566
11.05159035 9.58569858 2.29454981
4.12412086 2.38979697 2.30650197
8.28369258 9.58757213 2.29145835
12.45043177 2.39043038 2.30579862
8.28115557 4.78571924 2.29422704
6.89674214 7.18507838 2.29590395
5.50706754 4.78317166 2.30059359
15.21059327 7.18011083 2.29416167
9.66951327 2.38456749 2.29534178
13.82513429 9.58709369 2.29470611
6.88942474 2.38755664 2.29635803
16.59859186 9.58759738 2.29247808
5.50332241 3.18262160 4.56277378
4.12639275 5.58165409 4.55812946
2.75691732 3.18821622 4.58913274
12.43715489 5.57911103 4.55181260
6.89979855 0.78199803 4.54971356
11.05635048 7.98157953 4.55001396
4.12417937 0.77631353 4.55227918
13.82850417 7.98477694 4.54409395
9.66753262 5.57680051 4.55480790
8.28546296 3.17475093 4.54213873
6.90148270 5.58359619 4.54732168
11.05769970 3.17771675 4.54811074
8.28028965 7.98160958 4.55077485
1.35280602 0.78252362 4.54771388
5.50824333 7.98772346 4.54071051
9.66954705 0.78104335 4.55398368
6.91413049 3.96841271 6.79044233
5.51539867 1.55686567 6.84131891
4.12234833 3.99000724 6.89820557
8.28797345 1.56860729 6.85576726
5.52724274 6.40365635 6.81734254
15.21253600 8.77849134 6.84689785
13.81284777 6.39137588 6.82883131
12.44141306 8.77442864 6.84397924
2.73470457 1.55792433 6.84557422
12.42468991 3.97477968 6.84576422
11.05378128 1.57241008 6.84663928
9.67641291 3.97391881 6.85031354
9.66852236 8.76831841 6.84487580
8.29170063 6.37705068 6.86430808
6.89949678 8.77389959 6.84359081
11.04986355 6.37429859 6.84725083
7.59751557 3.54716929 9.42641578
7.57214296 5.07540097 9.18188368
5.35863314 4.37205402 9.36095867
4.15639801 5.39249306 9.31565928
6.97209529 4.29455262 9.42190394
4.36774720 4.44524222 9.20400912
8.67710884 4.33234072 11.60562317
6.56716434 5.52842250 11.93547465
7.27439574 4.23909482 11.92793003
--------------------------------------------------------------------------------------------------------
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 4705 (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) : 0.4219586E+04 (-0.2538189E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14415.024761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010482 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64174359
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -401409.78588564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.55362713
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00293610
eigenvalues EBANDS = 2464.77954359
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4219.58611983 eV
energy without entropy = 4219.58905593 energy(sigma->0) = 4219.58709853
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4324076E+04 (-0.3928740E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14415.024761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010482 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64174359
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -401409.78588564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.55362713
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00285347
eigenvalues EBANDS = -1859.29690246
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.49024359 eV
energy without entropy = -104.48739012 energy(sigma->0) = -104.48929244
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3227783E+03 (-0.3015012E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14415.024761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010482 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64174359
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -401409.78588564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.55362713
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01211409
eigenvalues EBANDS = -2182.09018076
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.26855433 eV
energy without entropy = -427.28066842 energy(sigma->0) = -427.27259236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10864
total energy-change (2. order) :-0.8500334E+01 (-0.8402712E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14415.024761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010482 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64174359
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -401409.78588564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.55362713
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01339434
eigenvalues EBANDS = -2190.59179547
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.76888879 eV
energy without entropy = -435.78228313 energy(sigma->0) = -435.77335357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11120
total energy-change (2. order) :-0.2793223E+00 (-0.2785988E+00)
number of electron 674.0000008 magnetization 69.8783345
augmentation part 188.3742876 magnetization 53.6142041
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14415.024761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010482 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99418E+01 rms(broyden)= 0.99414E+01
rms(prec ) = 0.10017E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64174359
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -401409.78588564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.55362713
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01345913
eigenvalues EBANDS = -2190.87118253
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.04821106 eV
energy without entropy = -436.06167019 energy(sigma->0) = -436.05269744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9712
total energy-change (2. order) : 0.4907290E+02 (-0.1095021E+02)
number of electron 674.0000009 magnetization 67.0022964
augmentation part 199.2650472 magnetization 49.6854273
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.690401 electrons x Angstroem
Tr[quadrupol] -14402.340844
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013945 eV
added-field ion interaction 32.841949 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71044E+01 rms(broyden)= 0.71038E+01
rms(prec ) = 0.75158E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9346
0.9346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.48022964
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -400561.39611418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.20135020
PAW double counting = 52064.48912429 -50356.38717794
entropy T*S EENTRO = 0.00645296
eigenvalues EBANDS = -2937.91727617
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.97530767 eV
energy without entropy = -386.98176062 energy(sigma->0) = -386.97745865
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10911
total energy-change (2. order) :-0.3259178E+03 (-0.3425180E+02)
number of electron 674.0000008 magnetization 65.3609845
augmentation part 183.6013179 magnetization 47.2066578
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -5.591170 electrons x Angstroem
Tr[quadrupol] -14416.324683
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.914553 eV
added-field ion interaction -215.922701 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13658E+02 rms(broyden)= 0.13657E+02
rms(prec ) = 0.18044E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6490
1.1175 0.1806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1136.81497241
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -401426.78664486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.43997865
PAW double counting = 56271.30434761 -54598.88207612
entropy T*S EENTRO = -0.00822851
eigenvalues EBANDS = -2103.32359172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -712.89313899 eV
energy without entropy = -712.88491048 energy(sigma->0) = -712.89039615
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10184
total energy-change (2. order) : 0.2079971E+03 (-0.1135836E+02)
number of electron 674.0000008 magnetization 62.6710064
augmentation part 196.7796924 magnetization 50.1172561
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 3.109088 electrons x Angstroem
Tr[quadrupol] -14419.494924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.282793 eV
added-field ion interaction 120.068385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90461E+01 rms(broyden)= 0.90458E+01
rms(prec ) = 0.10514E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6603
1.4631 0.3606 0.1572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1473.43781736
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -401097.00679111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.04272735
PAW double counting = 58320.27084441 -56673.17604343
entropy T*S EENTRO = -0.02511655
eigenvalues EBANDS = -2536.98755506
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -504.89601348 eV
energy without entropy = -504.87089693 energy(sigma->0) = -504.88764130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10243
total energy-change (2. order) : 0.1057644E+03 (-0.6807171E+01)
number of electron 674.0000009 magnetization 60.4971559
augmentation part 201.8590179 magnetization 47.7158108
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.513544 electrons x Angstroem
Tr[quadrupol] -14396.158092
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007715 eV
added-field ion interaction 22.896748 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49592E+01 rms(broyden)= 0.49590E+01
rms(prec ) = 0.61818E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7168
1.7607 0.5634 0.4173 0.1258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.54125774
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -400456.49832621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.48015764
PAW double counting = 60963.36488365 -59344.79018550
entropy T*S EENTRO = 0.01828424
eigenvalues EBANDS = -2950.79574171
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.13156660 eV
energy without entropy = -399.14985084 energy(sigma->0) = -399.13766135
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10190
total energy-change (2. order) : 0.4299719E+01 (-0.4028650E+01)
number of electron 674.0000009 magnetization 58.8996043
augmentation part 200.5246056 magnetization 43.9842312
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -1.503026 electrons x Angstroem
Tr[quadrupol] -14410.471028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.066090 eV
added-field ion interaction -67.013547 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45347E+01 rms(broyden)= 0.45341E+01
rms(prec ) = 0.63399E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6918
1.9217 0.6800 0.3638 0.3638 0.1301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1286.57258852
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -400887.26010022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.52666383
PAW double counting = 61393.53059348 -59767.92572023
entropy T*S EENTRO = -0.02576744
eigenvalues EBANDS = -2433.79820921
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.83184773 eV
energy without entropy = -394.80608028 energy(sigma->0) = -394.82325858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10312
total energy-change (2. order) : 0.1811157E+01 (-0.2359421E+01)
number of electron 674.0000009 magnetization 56.7477157
augmentation part 200.1656661 magnetization 40.8118467
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.381716 electrons x Angstroem
Tr[quadrupol] -14423.181535
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004263 eV
added-field ion interaction 15.880203 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47965E+01 rms(broyden)= 0.47960E+01
rms(prec ) = 0.64012E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6993
2.2763 0.7696 0.4154 0.4154 0.1350 0.1842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.52816598
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -401121.98287273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28364384
PAW double counting = 61821.21392244 -60196.54474805
entropy T*S EENTRO = 0.00441878
eigenvalues EBANDS = -2282.07132424
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.02069044 eV
energy without entropy = -393.02510921 energy(sigma->0) = -393.02216336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9957
total energy-change (2. order) : 0.1485993E+02 (-0.7963062E+00)
number of electron 674.0000009 magnetization 56.0789542
augmentation part 200.3941302 magnetization 41.6383207
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.803659 electrons x Angstroem
Tr[quadrupol] -14416.568620
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018895 eV
added-field ion interaction 28.638319 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30073E+01 rms(broyden)= 0.30072E+01
rms(prec ) = 0.36953E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6457
2.0088 0.7326 0.7326 0.3476 0.3476 0.1330 0.2177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.27164902
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -400996.88935699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.46696534
PAW double counting = 62720.67234712 -61106.65166615
entropy T*S EENTRO = 0.00521911
eigenvalues EBANDS = -2392.58401752
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.16075652 eV
energy without entropy = -378.16597563 energy(sigma->0) = -378.16249622
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10047
total energy-change (2. order) : 0.2811798E+01 (-0.2521630E+00)
number of electron 674.0000009 magnetization 55.4331574
augmentation part 200.8917792 magnetization 39.5175126
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.809766 electrons x Angstroem
Tr[quadrupol] -14413.383831
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019183 eV
added-field ion interaction 21.607809 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24977E+01 rms(broyden)= 0.24977E+01
rms(prec ) = 0.32751E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5935
2.0170 0.6532 0.6532 0.3873 0.3873 0.3271 0.1338 0.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.24085087
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -400918.17768985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.27245645
PAW double counting = 62149.79351715 -60530.61010613
entropy T*S EENTRO = -0.00039192
eigenvalues EBANDS = -2467.41569820
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.34895809 eV
energy without entropy = -375.34856617 energy(sigma->0) = -375.34882745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) : 0.8727999E+00 (-0.1318825E+00)
number of electron 674.0000009 magnetization 54.3853787
augmentation part 200.9927018 magnetization 38.8487287
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.747766 electrons x Angstroem
Tr[quadrupol] -14410.671943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016358 eV
added-field ion interaction 17.722351 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16577E+01 rms(broyden)= 0.16576E+01
rms(prec ) = 0.20126E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5656
2.0565 0.5924 0.5924 0.5368 0.3694 0.3694 0.1333 0.2199 0.2199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.35821790
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -400862.57711924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.15353839
PAW double counting = 62129.71712677 -60510.30225090
entropy T*S EENTRO = -0.01317588
eigenvalues EBANDS = -2516.36059876
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.47615817 eV
energy without entropy = -374.46298229 energy(sigma->0) = -374.47176621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10356
total energy-change (2. order) :-0.1835469E+01 (-0.8902546E-01)
number of electron 674.0000009 magnetization 52.3121687
augmentation part 201.0110389 magnetization 36.4401255
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.705107 electrons x Angstroem
Tr[quadrupol] -14408.026533
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014545 eV
added-field ion interaction 20.918876 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10844E+01 rms(broyden)= 0.10843E+01
rms(prec ) = 0.11169E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6067
2.0582 0.6708 0.6708 0.7165 0.7165 0.3505 0.3505 0.1335 0.2111 0.1888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.55655626
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -400813.52008651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.38484752
PAW double counting = 62267.01718000 -60649.01584384
entropy T*S EENTRO = -0.00910976
eigenvalues EBANDS = -2566.27327426
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.31162705 eV
energy without entropy = -376.30251729 energy(sigma->0) = -376.30859046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10849
total energy-change (2. order) :-0.6348206E+01 (-0.1284529E+00)
number of electron 674.0000009 magnetization 50.0795227
augmentation part 200.8724529 magnetization 35.0829662
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.639828 electrons x Angstroem
Tr[quadrupol] -14407.608171
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011977 eV
added-field ion interaction 17.073197 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15457E+01 rms(broyden)= 0.15456E+01
rms(prec ) = 0.18589E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6335
1.9041 0.9495 0.9495 0.7783 0.7783 0.3440 0.3440 0.3907 0.1335 0.2098
0.1869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.71344548
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -400827.45827179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.96219220
PAW double counting = 62273.46179199 -60655.16446882
entropy T*S EENTRO = -0.01814257
eigenvalues EBANDS = -2551.70448280
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.65983276 eV
energy without entropy = -382.64169019 energy(sigma->0) = -382.65378523
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10924
total energy-change (2. order) :-0.3492893E+01 (-0.1268271E+00)
number of electron 674.0000009 magnetization 47.7901047
augmentation part 200.5348778 magnetization 32.6061220
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.438403 electrons x Angstroem
Tr[quadrupol] -14409.671622
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005623 eV
added-field ion interaction 11.698368 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14039E+01 rms(broyden)= 0.14039E+01
rms(prec ) = 0.17791E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6537
1.7065 1.7065 0.7412 0.7412 0.7439 0.7439 0.3493 0.3493 0.1335 0.2419
0.2027 0.1845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.34497076
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -400895.86826241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.20632040
PAW double counting = 62135.39975411 -60514.65088964
entropy T*S EENTRO = -0.01244805
eigenvalues EBANDS = -2482.12027487
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.15272615 eV
energy without entropy = -386.14027810 energy(sigma->0) = -386.14857680
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10968
total energy-change (2. order) :-0.3305746E+01 (-0.1117014E+00)
number of electron 674.0000009 magnetization 45.0604671
augmentation part 200.2829396 magnetization 29.9319298
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.275089 electrons x Angstroem
Tr[quadrupol] -14411.902362
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002214 eV
added-field ion interaction 7.340470 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10905E+01 rms(broyden)= 0.10905E+01
rms(prec ) = 0.14141E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6778
1.9607 1.9607 0.7164 0.7164 0.8227 0.8227 0.3533 0.3533 0.3614 0.1335
0.2230 0.2073 0.1804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.99048165
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -400958.38623879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.86025954
PAW double counting = 62086.16268380 -60464.09506804
entropy T*S EENTRO = -0.01260101
eigenvalues EBANDS = -2417.52609274
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.45847204 eV
energy without entropy = -389.44587103 energy(sigma->0) = -389.45427170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11301
total energy-change (2. order) :-0.4265996E+01 (-0.1256965E+00)
number of electron 674.0000009 magnetization 42.1485785
augmentation part 200.1879230 magnetization 27.9015881
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.189286 electrons x Angstroem
Tr[quadrupol] -14413.508934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001048 eV
added-field ion interaction 5.050907 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86236E+00 rms(broyden)= 0.86234E+00
rms(prec ) = 0.11006E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6941
2.1101 2.1101 1.0144 0.7412 0.7412 0.7183 0.5058 0.3559 0.3559 0.3250
0.1335 0.2207 0.2034 0.1818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.70208379
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -400993.57746915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.73047493
PAW double counting = 62071.73179369 -60449.54876140
entropy T*S EENTRO = -0.01181409
eigenvalues EBANDS = -2381.29887889
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.72446757 eV
energy without entropy = -393.71265348 energy(sigma->0) = -393.72052954
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11301
total energy-change (2. order) :-0.3400544E+01 (-0.1003340E+00)
number of electron 674.0000009 magnetization 39.3574811
augmentation part 200.3118879 magnetization 26.2782001
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.222601 electrons x Angstroem
Tr[quadrupol] -14414.077525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001450 eV
added-field ion interaction 10.589014 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80564E+00 rms(broyden)= 0.80562E+00
rms(prec ) = 0.98677E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6950
2.1966 2.1966 0.7833 0.7833 0.9050 0.9050 0.4641 0.4641 0.3515 0.3515
0.1335 0.2876 0.2164 0.2062 0.1807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.23979020
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -400990.85271307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.26274002
PAW double counting = 62060.08691082 -60438.68720042
entropy T*S EENTRO = -0.01590476
eigenvalues EBANDS = -2389.70673831
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.12501197 eV
energy without entropy = -397.10910722 energy(sigma->0) = -397.11971039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11302
total energy-change (2. order) :-0.2592282E+01 (-0.8018553E-01)
number of electron 674.0000009 magnetization 36.1475947
augmentation part 200.4423732 magnetization 24.0846975
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.227829 electrons x Angstroem
Tr[quadrupol] -14414.278647
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001519 eV
added-field ion interaction 11.517444 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82087E+00 rms(broyden)= 0.82087E+00
rms(prec ) = 0.10133E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7150
2.5995 2.0820 0.8302 0.8302 0.9526 0.9526 0.5814 0.5814 0.3514 0.3514
0.3515 0.1335 0.1814 0.2415 0.2024 0.2167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.16815097
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -400982.87124924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.52423335
PAW double counting = 62023.08719911 -60402.10704444
entropy T*S EENTRO = -0.01560569
eigenvalues EBANDS = -2399.05108188
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.71729428 eV
energy without entropy = -399.70168859 energy(sigma->0) = -399.71209238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11718
total energy-change (2. order) :-0.2629542E+01 (-0.9623178E-01)
number of electron 674.0000009 magnetization 31.7635858
augmentation part 200.4249963 magnetization 20.9158780
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.194516 electrons x Angstroem
Tr[quadrupol] -14414.848107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001107 eV
added-field ion interaction 10.413738 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85181E+00 rms(broyden)= 0.85180E+00
rms(prec ) = 0.10597E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7776
3.3200 2.1713 1.2296 1.2296 0.7497 0.7497 0.6853 0.6853 0.4579 0.3531
0.3531 0.2951 0.1335 0.2241 0.1809 0.2007 0.2007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.06485678
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -400988.57555560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.83630577
PAW double counting = 61965.19056360 -60344.09964132
entropy T*S EENTRO = -0.01676515
eigenvalues EBANDS = -2393.29470362
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.34683597 eV
energy without entropy = -402.33007083 energy(sigma->0) = -402.34124759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12302
total energy-change (2. order) :-0.2998095E+01 (-0.1432943E+00)
number of electron 674.0000009 magnetization 27.5032062
augmentation part 200.2616327 magnetization 18.5127777
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.076860 electrons x Angstroem
Tr[quadrupol] -14416.167088
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000173 eV
added-field ion interaction 3.656164 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86671E+00 rms(broyden)= 0.86671E+00
rms(prec ) = 0.10900E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8405
4.2605 2.2736 1.4334 1.4334 0.7442 0.7442 0.6887 0.6887 0.5981 0.3528
0.3528 0.3374 0.1335 0.2865 0.2189 0.1813 0.2061 0.1950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.30821705
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -401015.89962646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.87428006
PAW double counting = 61860.36398004 -60238.54480279
entropy T*S EENTRO = -0.02686753
eigenvalues EBANDS = -2360.96821497
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.34493105 eV
energy without entropy = -405.31806352 energy(sigma->0) = -405.33597520
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12126
total energy-change (2. order) :-0.2269363E+01 (-0.1032960E+00)
number of electron 674.0000009 magnetization 25.6912726
augmentation part 200.0925542 magnetization 18.8313038
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.091086 electrons x Angstroem
Tr[quadrupol] -14418.387066
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000243 eV
added-field ion interaction -4.061119 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78535E+00 rms(broyden)= 0.78534E+00
rms(prec ) = 0.95744E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8074
4.3328 2.2896 1.4508 1.4508 0.7444 0.7444 0.6969 0.6969 0.5927 0.3528
0.3528 0.3306 0.1335 0.2869 0.1814 0.2180 0.2072 0.1950 0.0833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.59086404
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -401057.02164364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.08656024
PAW double counting = 61768.61110184 -60146.30681437
entropy T*S EENTRO = -0.02467442
eigenvalues EBANDS = -2313.09779112
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.61429389 eV
energy without entropy = -407.58961947 energy(sigma->0) = -407.60606908
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10945
total energy-change (2. order) :-0.7765886E+00 (-0.1757234E-01)
number of electron 674.0000009 magnetization 25.5462014
augmentation part 200.0395911 magnetization 19.5266926
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.174352 electrons x Angstroem
Tr[quadrupol] -14419.436010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000889 eV
added-field ion interaction -7.773613 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72402E+00 rms(broyden)= 0.72401E+00
rms(prec ) = 0.87424E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7730
4.3248 2.2871 1.4490 1.4490 0.7448 0.7448 0.6948 0.6948 0.5960 0.3528
0.3528 0.3321 0.2874 0.1335 0.2177 0.2078 0.1814 0.1952 0.1311 0.0823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.87772289
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -401074.08951876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.41086033
PAW double counting = 61732.55268893 -60110.10889264
entropy T*S EENTRO = -0.02069537
eigenvalues EBANDS = -2292.56115138
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.39088245 eV
energy without entropy = -408.37018708 energy(sigma->0) = -408.38398399
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11014
total energy-change (2. order) : 0.2293821E-01 (-0.1760522E-02)
number of electron 674.0000009 magnetization 23.9741292
augmentation part 200.0386631 magnetization 18.0193162
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.181121 electrons x Angstroem
Tr[quadrupol] -14419.520811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000960 eV
added-field ion interaction -8.075401 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71986E+00 rms(broyden)= 0.71986E+00
rms(prec ) = 0.86913E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7845
4.4678 2.2905 1.4464 1.4464 0.7382 0.7382 0.6947 0.6947 0.6030 0.4556
0.4556 0.3529 0.3529 0.3434 0.2868 0.1335 0.2193 0.2061 0.1958 0.1814
0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.57586464
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -401075.16463717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.44183255
PAW double counting = 61729.78957295 -60107.34145632
entropy T*S EENTRO = -0.02044443
eigenvalues EBANDS = -2291.19678002
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.36794424 eV
energy without entropy = -408.34749982 energy(sigma->0) = -408.36112943
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11703
total energy-change (2. order) :-0.6983909E+00 (-0.7600684E-02)
number of electron 674.0000009 magnetization 20.0472469
augmentation part 200.0226350 magnetization 14.8181848
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.231447 electrons x Angstroem
Tr[quadrupol] -14420.264787
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001567 eV
added-field ion interaction -10.319237 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70114E+00 rms(broyden)= 0.70114E+00
rms(prec ) = 0.82979E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8439
4.9932 2.3069 1.4683 1.4683 1.0478 1.0478 0.7579 0.7579 0.6848 0.6848
0.6351 0.3528 0.3528 0.3627 0.1335 0.2903 0.2498 0.2211 0.2037 0.1811
0.1948 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.33142158
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -401083.81527342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.79914383
PAW double counting = 61698.23310674 -60075.70224628
entropy T*S EENTRO = -0.01818123
eigenvalues EBANDS = -2280.44240993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.06633516 eV
energy without entropy = -409.04815393 energy(sigma->0) = -409.06027475
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13908
total energy-change (2. order) :-0.1393332E+01 (-0.2887207E-01)
number of electron 674.0000009 magnetization 16.6876019
augmentation part 200.0054298 magnetization 13.1655396
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.321915 electrons x Angstroem
Tr[quadrupol] -14421.707428
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003032 eV
added-field ion interaction -14.352838 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66721E+00 rms(broyden)= 0.66720E+00
rms(prec ) = 0.76034E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8733
5.5798 2.3277 1.5454 1.5454 1.3020 1.3020 0.7626 0.7626 0.6907 0.6907
0.6265 0.3527 0.3527 0.3594 0.1335 0.2886 0.2516 0.2516 0.2197 0.2051
0.1812 0.1950 0.1606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.29635568
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -401096.66040866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.50574741
PAW double counting = 61626.55759920 -60003.84672235
entropy T*S EENTRO = -0.00898532
eigenvalues EBANDS = -2263.85135664
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.45966713 eV
energy without entropy = -410.45068181 energy(sigma->0) = -410.45667202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12892
total energy-change (2. order) :-0.1319097E+01 (-0.1552646E-01)
number of electron 674.0000009 magnetization 10.4183232
augmentation part 199.9878277 magnetization 7.9858721
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.401581 electrons x Angstroem
Tr[quadrupol] -14422.890281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004718 eV
added-field ion interaction -15.508470 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60643E+00 rms(broyden)= 0.60643E+00
rms(prec ) = 0.69115E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0295
8.7700 2.1085 2.0501 2.0501 1.1706 1.1706 0.7616 0.7616 0.7906 0.6919
0.6919 0.5024 0.5024 0.3528 0.3528 0.3481 0.1335 0.2910 0.2462 0.2202
0.2045 0.1812 0.1945 0.1609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.13903776
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -401106.35665273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.26951149
PAW double counting = 61581.16936905 -59958.37113205
entropy T*S EENTRO = 0.00548369
eigenvalues EBANDS = -2253.18248495
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.77876419 eV
energy without entropy = -411.78424788 energy(sigma->0) = -411.78059209
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14329
total energy-change (2. order) :-0.2200361E+01 (-0.3800394E-01)
number of electron 674.0000009 magnetization 7.8654495
augmentation part 199.9539547 magnetization 6.3376249
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.552146 electrons x Angstroem
Tr[quadrupol] -14425.395510
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008919 eV
added-field ion interaction -19.675675 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46275E+00 rms(broyden)= 0.46274E+00
rms(prec ) = 0.50931E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1248
11.6019 2.1426 2.1426 2.0115 1.1200 1.1200 0.7631 0.7631 0.8638 0.7482
0.7482 0.5332 0.5332 0.3527 0.3527 0.3805 0.1335 0.3150 0.2911 0.2429
0.2202 0.2045 0.1812 0.1945 0.1609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.96763187
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -401130.10051242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.23650548
PAW double counting = 61561.47157691 -59938.86524299
entropy T*S EENTRO = 0.01093071
eigenvalues EBANDS = -2225.24811798
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.97912486 eV
energy without entropy = -413.99005557 energy(sigma->0) = -413.98276843
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12881
total energy-change (2. order) :-0.5755511E+00 (-0.1182033E-01)
number of electron 674.0000009 magnetization 5.2999434
augmentation part 199.9697247 magnetization 4.1805689
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.587761 electrons x Angstroem
Tr[quadrupol] -14426.441638
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010107 eV
added-field ion interaction -17.437490 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40332E+00 rms(broyden)= 0.40331E+00
rms(prec ) = 0.43424E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2380
15.0499 2.1802 2.1802 1.9488 1.1468 1.1468 0.7647 0.7647 0.9008 0.9008
0.6516 0.6516 0.6345 0.3528 0.3528 0.4057 0.3375 0.2907 0.1335 0.2451
0.2202 0.2045 0.1812 0.1944 0.1885 0.1609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.20462918
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -401134.42295440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.64885460
PAW double counting = 61553.40362672 -59930.88168146
entropy T*S EENTRO = 0.00622525
eigenvalues EBANDS = -2223.06147940
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.55467595 eV
energy without entropy = -414.56090120 energy(sigma->0) = -414.55675103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12561
total energy-change (2. order) :-0.3176890E+00 (-0.9331377E-02)
number of electron 674.0000009 magnetization 3.1385658
augmentation part 200.0100993 magnetization 2.4945027
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.620631 electrons x Angstroem
Tr[quadrupol] -14427.196748
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011269 eV
added-field ion interaction -16.560924 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36866E+00 rms(broyden)= 0.36865E+00
rms(prec ) = 0.42161E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3036
17.3129 2.1774 2.1774 1.9336 1.2533 1.2533 1.0115 1.0115 0.7642 0.7642
0.6570 0.6570 0.5715 0.3528 0.3528 0.4104 0.4104 0.3251 0.1335 0.2925
0.2434 0.2202 0.2045 0.1945 0.1812 0.1610 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.08003267
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -401132.37228474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.29712106
PAW double counting = 61535.57252365 -59913.10107113
entropy T*S EENTRO = 0.00921107
eigenvalues EBANDS = -2225.90600105
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.87236491 eV
energy without entropy = -414.88157598 energy(sigma->0) = -414.87543527
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11920
total energy-change (2. order) :-0.7733312E-01 (-0.6488252E-02)
number of electron 674.0000009 magnetization 2.5463066
augmentation part 200.0457127 magnetization 2.2479043
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.672004 electrons x Angstroem
Tr[quadrupol] -14427.586506
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013211 eV
added-field ion interaction -17.931776 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35681E+00 rms(broyden)= 0.35680E+00
rms(prec ) = 0.41826E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3530
18.9608 2.0769 2.0769 1.8882 1.5040 1.5040 1.1281 1.1281 0.7630 0.7630
0.6896 0.6896 0.5945 0.5559 0.3527 0.3527 0.4292 0.3482 0.1335 0.2937
0.2833 0.2401 0.2202 0.2045 0.1812 0.1945 0.1608 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.70723770
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -401126.01276847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.13195043
PAW double counting = 61531.57749022 -59909.19892264
entropy T*S EENTRO = 0.00410017
eigenvalues EBANDS = -2230.70688899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.94969803 eV
energy without entropy = -414.95379821 energy(sigma->0) = -414.95106476
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11320
total energy-change (2. order) :-0.2955782E+00 (-0.4927537E-02)
number of electron 674.0000009 magnetization 2.6212847
augmentation part 200.0303210 magnetization 2.4192939
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.688881 electrons x Angstroem
Tr[quadrupol] -14427.425088
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013883 eV
added-field ion interaction -18.382104 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30147E+00 rms(broyden)= 0.30147E+00
rms(prec ) = 0.35420E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3745
20.0943 2.1216 2.1216 1.7317 1.4820 1.4820 1.3703 1.3703 0.7629 0.7629
0.7147 0.7147 0.6656 0.4942 0.4942 0.3527 0.3527 0.3914 0.3357 0.1335
0.2897 0.2510 0.2417 0.2202 0.2045 0.1946 0.1812 0.1608 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.25623770
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -401117.16268142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.73440713
PAW double counting = 61567.78318118 -59945.66228009
entropy T*S EENTRO = 0.00702866
eigenvalues EBANDS = -2238.74927293
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.24527622 eV
energy without entropy = -415.25230488 energy(sigma->0) = -415.24761910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11124
total energy-change (2. order) :-0.7952067E+00 (-0.3688655E-02)
number of electron 674.0000009 magnetization 2.6654294
augmentation part 200.0424934 magnetization 2.4226900
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.653066 electrons x Angstroem
Tr[quadrupol] -14425.961401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012477 eV
added-field ion interaction -36.911455 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24723E+00 rms(broyden)= 0.24723E+00
rms(prec ) = 0.29363E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3862
20.9549 2.1631 2.1631 1.8777 1.8777 1.3810 1.2769 1.2769 0.7635 0.7635
0.7657 0.7657 0.6444 0.5707 0.5707 0.3528 0.3528 0.4069 0.3513 0.2920
0.2920 0.1335 0.2437 0.2045 0.2206 0.2181 0.1946 0.1812 0.1608 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.72829319
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -401098.99084708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.81764755
PAW double counting = 61603.69028555 -59981.83322456
entropy T*S EENTRO = 0.00524224
eigenvalues EBANDS = -2238.00598335
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04048291 eV
energy without entropy = -416.04572515 energy(sigma->0) = -416.04223032
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10608
total energy-change (2. order) :-0.4130346E+00 (-0.1579276E-02)
number of electron 674.0000009 magnetization 2.6358145
augmentation part 200.0632174 magnetization 2.3694477
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.622076 electrons x Angstroem
Tr[quadrupol] -14425.766057
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011321 eV
added-field ion interaction -24.023655 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21399E+00 rms(broyden)= 0.21399E+00
rms(prec ) = 0.25063E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3731
21.4127 2.1277 2.1277 2.0132 2.0132 1.2845 1.2845 1.3106 0.7637 0.7637
0.8106 0.8106 0.5989 0.5989 0.6098 0.3528 0.3528 0.4067 0.3750 0.3163
0.2938 0.1335 0.2572 0.2312 0.2202 0.2045 0.1945 0.1812 0.1876 0.1609
0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.61724894
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -401079.48144877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.29239963
PAW double counting = 61626.32923940 -60004.66708033
entropy T*S EENTRO = 0.00371602
eigenvalues EBANDS = -2270.09569596
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45351751 eV
energy without entropy = -416.45723354 energy(sigma->0) = -416.45475619
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10403
total energy-change (2. order) :-0.1721725E+00 (-0.8177940E-03)
number of electron 674.0000009 magnetization 2.3818875
augmentation part 200.0819908 magnetization 2.1154109
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.580315 electrons x Angstroem
Tr[quadrupol] -14425.314534
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009852 eV
added-field ion interaction -17.216569 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17798E+00 rms(broyden)= 0.17797E+00
rms(prec ) = 0.21032E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3694
21.9329 2.1465 2.1465 1.9765 1.9765 1.3530 1.3530 1.3429 0.7636 0.7636
0.8581 0.8581 0.6442 0.6442 0.5773 0.3527 0.3527 0.4751 0.4398 0.3443
0.3135 0.1335 0.2869 0.2471 0.2376 0.2202 0.2045 0.1946 0.1812 0.1608
0.1660 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.42580430
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -401061.42033547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.01943671
PAW double counting = 61641.32806930 -60019.79846170
entropy T*S EENTRO = 0.00388481
eigenvalues EBANDS = -2294.73219151
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62569000 eV
energy without entropy = -416.62957481 energy(sigma->0) = -416.62698494
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10470
total energy-change (2. order) :-0.8562234E-01 (-0.5743227E-03)
number of electron 674.0000009 magnetization 1.7762332
augmentation part 200.1004719 magnetization 1.5488663
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.532719 electrons x Angstroem
Tr[quadrupol] -14424.133747
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008302 eV
added-field ion interaction -28.519979 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15725E+00 rms(broyden)= 0.15725E+00
rms(prec ) = 0.19053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3703
22.4693 2.3669 2.3669 1.6935 1.6935 1.5020 1.5020 1.4069 0.9116 0.9116
0.7631 0.7631 0.7021 0.7021 0.5580 0.4911 0.4911 0.3527 0.3527 0.3796
0.3484 0.1335 0.2936 0.2936 0.2460 0.2202 0.2291 0.2045 0.1946 0.1812
0.1608 0.1698 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.12394397
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -401043.56044117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.83943186
PAW double counting = 61648.21380041 -60026.74922471
entropy T*S EENTRO = 0.00316389
eigenvalues EBANDS = -2301.13009014
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71131234 eV
energy without entropy = -416.71447624 energy(sigma->0) = -416.71236697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10870
total energy-change (2. order) :-0.1329775E-01 (-0.6702539E-03)
number of electron 674.0000009 magnetization 1.4609072
augmentation part 200.1202438 magnetization 1.3452700
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.487517 electrons x Angstroem
Tr[quadrupol] -14423.280843
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006953 eV
added-field ion interaction -30.463705 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13245E+00 rms(broyden)= 0.13245E+00
rms(prec ) = 0.16431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3667
22.6810 2.4668 2.4668 1.5559 1.5559 1.6109 1.6109 1.4630 0.9829 0.9829
0.7628 0.7628 0.7649 0.7649 0.5747 0.5747 0.5839 0.3527 0.3527 0.4220
0.3725 0.3190 0.1335 0.2949 0.2814 0.2434 0.2202 0.2319 0.2045 0.1946
0.1812 0.1608 0.1701 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.18156725
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -401022.84542303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70871342
PAW double counting = 61649.55299581 -60028.12118456
entropy T*S EENTRO = 0.00279783
eigenvalues EBANDS = -2319.75218037
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72461009 eV
energy without entropy = -416.72740793 energy(sigma->0) = -416.72554270
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10770
total energy-change (2. order) :-0.5485949E-01 (-0.4565275E-03)
number of electron 674.0000009 magnetization 1.3921512
augmentation part 200.1310753 magnetization 1.3202098
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.456524 electrons x Angstroem
Tr[quadrupol] -14422.546775
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006097 eV
added-field ion interaction -29.889124 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10981E+00 rms(broyden)= 0.10981E+00
rms(prec ) = 0.13116E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3582
22.6902 2.5560 2.5560 1.5945 1.5945 1.5690 1.5690 1.5502 1.1345 1.1345
0.7632 0.7632 0.7992 0.7992 0.6243 0.6243 0.5866 0.3528 0.3528 0.4324
0.3924 0.3424 0.1335 0.3014 0.2882 0.2621 0.2431 0.2202 0.2298 0.2045
0.1946 0.1812 0.1608 0.1700 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.75700388
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -401004.95944438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56953247
PAW double counting = 61650.60244382 -60029.17013079
entropy T*S EENTRO = 0.00205528
eigenvalues EBANDS = -2338.12903341
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77946958 eV
energy without entropy = -416.78152486 energy(sigma->0) = -416.78015468
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11499
total energy-change (2. order) :-0.1218372E+00 (-0.6258575E-03)
number of electron 674.0000009 magnetization 1.4246483
augmentation part 200.1365365 magnetization 1.3353502
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.414464 electrons x Angstroem
Tr[quadrupol] -14421.603115
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005025 eV
added-field ion interaction -27.135404 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89243E-01 rms(broyden)= 0.89241E-01
rms(prec ) = 0.99001E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3541
22.7005 2.7150 2.7150 1.8479 1.6709 1.6709 1.5029 1.5029 1.1879 1.1879
0.7633 0.7633 0.8242 0.8242 0.6614 0.6614 0.5771 0.4803 0.3527 0.3527
0.4308 0.3640 0.1335 0.3161 0.2897 0.2897 0.2444 0.2202 0.2314 0.2045
0.1946 0.1812 0.1873 0.1608 0.1701 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.51179637
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -400981.90967131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36202962
PAW double counting = 61655.16174750 -60033.72450554
entropy T*S EENTRO = 0.00178185
eigenvalues EBANDS = -2363.85258879
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90130675 eV
energy without entropy = -416.90308860 energy(sigma->0) = -416.90190070
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11502
total energy-change (2. order) :-0.1242433E+00 (-0.5802166E-03)
number of electron 674.0000009 magnetization 1.3613721
augmentation part 200.1437980 magnetization 1.2302270
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.367726 electrons x Angstroem
Tr[quadrupol] -14420.662559
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003956 eV
added-field ion interaction -22.978303 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64942E-01 rms(broyden)= 0.64940E-01
rms(prec ) = 0.67957E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3522
22.8170 2.8808 2.8808 2.1555 1.7347 1.7347 1.4930 1.4930 1.1587 1.1587
0.7633 0.7633 0.8493 0.8493 0.6889 0.6889 0.5583 0.5344 0.3527 0.3527
0.4626 0.3790 0.3418 0.1335 0.3022 0.2920 0.2721 0.2429 0.2202 0.2304
0.2045 0.1946 0.1812 0.1608 0.1654 0.1709 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.66996610
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -400958.03769283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16101299
PAW double counting = 61658.74165148 -60037.29378064
entropy T*S EENTRO = 0.00162736
eigenvalues EBANDS = -2391.81643808
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02555007 eV
energy without entropy = -417.02717743 energy(sigma->0) = -417.02609253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11278
total energy-change (2. order) :-0.5670189E-01 (-0.4655959E-03)
number of electron 674.0000009 magnetization 1.1872568
augmentation part 200.1599920 magnetization 1.0321213
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.316795 electrons x Angstroem
Tr[quadrupol] -14419.744916
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002936 eV
added-field ion interaction -17.905359 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50376E-01 rms(broyden)= 0.50374E-01
rms(prec ) = 0.51960E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3469
22.9370 2.8587 2.8587 2.5467 1.7678 1.7678 1.5065 1.5065 1.1245 1.1245
0.7632 0.7632 0.8747 0.8747 0.7193 0.7193 0.5777 0.5777 0.5624 0.3527
0.3527 0.4249 0.3674 0.3339 0.1335 0.2978 0.2913 0.2607 0.2435 0.2202
0.2304 0.2045 0.1946 0.1812 0.1608 0.1702 0.1659 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.74393018
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -400933.39304583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03202607
PAW double counting = 61659.41883239 -60037.97206680
entropy T*S EENTRO = 0.00146927
eigenvalues EBANDS = -2421.46150079
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08225196 eV
energy without entropy = -417.08372123 energy(sigma->0) = -417.08274172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11517
total energy-change (2. order) :-0.4124796E-01 (-0.4672017E-03)
number of electron 674.0000009 magnetization 0.8962548
augmentation part 200.1776975 magnetization 0.7483322
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.265883 electrons x Angstroem
Tr[quadrupol] -14418.829560
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002068 eV
added-field ion interaction -13.441201 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43386E-01 rms(broyden)= 0.43385E-01
rms(prec ) = 0.47075E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3663
23.0135 4.7201 2.3070 2.3070 1.7808 1.7808 1.4579 1.4579 1.2772 1.1437
1.1437 0.7632 0.7632 0.8149 0.8149 0.7207 0.7207 0.6141 0.5892 0.3527
0.3527 0.4440 0.3850 0.3542 0.1335 0.3146 0.2904 0.2849 0.2486 0.2418
0.2202 0.2298 0.2045 0.1946 0.1812 0.1608 0.1702 0.1657 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.20895654
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -400909.06034220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91657117
PAW double counting = 61663.58408448 -60042.18979650
entropy T*S EENTRO = 0.00146629
eigenvalues EBANDS = -2450.13254325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12349993 eV
energy without entropy = -417.12496622 energy(sigma->0) = -417.12398869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12350
total energy-change (2. order) :-0.7173535E-01 (-0.8631323E-03)
number of electron 674.0000009 magnetization 0.6745131
augmentation part 200.2004239 magnetization 0.5500958
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.195843 electrons x Angstroem
Tr[quadrupol] -14417.463105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001122 eV
added-field ion interaction -8.731808 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51500E-01 rms(broyden)= 0.51499E-01
rms(prec ) = 0.63188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3961
23.0578 6.1531 2.2340 2.2340 1.8013 1.8013 1.8390 1.3834 1.3834 1.1917
1.1917 0.7632 0.7632 0.8763 0.8763 0.7255 0.7255 0.6163 0.5868 0.5868
0.3527 0.3527 0.4342 0.3772 0.3466 0.1335 0.3056 0.2924 0.2829 0.2453
0.2409 0.2202 0.2293 0.2045 0.1946 0.1812 0.1608 0.1702 0.1657 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.91929566
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -400876.14008309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76129632
PAW double counting = 61672.82802213 -60051.54213917
entropy T*S EENTRO = 0.00096357
eigenvalues EBANDS = -2487.57069426
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19523528 eV
energy without entropy = -417.19619885 energy(sigma->0) = -417.19555647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11509
total energy-change (2. order) :-0.7644541E-01 (-0.4320615E-03)
number of electron 674.0000009 magnetization 0.3047293
augmentation part 200.2098664 magnetization 0.2054347
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.152708 electrons x Angstroem
Tr[quadrupol] -14416.609568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000682 eV
added-field ion interaction -6.352994 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55085E-01 rms(broyden)= 0.55084E-01
rms(prec ) = 0.67163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4358
23.2948 7.8563 2.2799 2.2799 2.0977 1.7955 1.7955 1.4310 1.4310 1.2176
1.2176 0.7632 0.7632 0.9178 0.9178 0.7564 0.7564 0.6480 0.6480 0.5752
0.3527 0.3527 0.4380 0.3975 0.3617 0.3354 0.1335 0.3080 0.2903 0.2788
0.2455 0.2407 0.2202 0.2296 0.2045 0.1946 0.1812 0.1608 0.1702 0.1657
0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.29854910
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -400857.56361078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65406429
PAW double counting = 61681.46860991 -60060.27425846
entropy T*S EENTRO = 0.00067599
eigenvalues EBANDS = -2508.40381430
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.27168069 eV
energy without entropy = -417.27235668 energy(sigma->0) = -417.27190602
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11662
total energy-change (2. order) :-0.1065999E+00 (-0.4732795E-03)
number of electron 674.0000009 magnetization -0.0289295
augmentation part 200.2147652 magnetization -0.0645916
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.121750 electrons x Angstroem
Tr[quadrupol] -14415.980990
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000434 eV
added-field ion interaction -4.338558 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48469E-01 rms(broyden)= 0.48468E-01
rms(prec ) = 0.56538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4584
23.7368 8.6122 2.4175 2.4175 2.2209 1.7459 1.7459 1.4872 1.4872 1.2199
1.2199 0.9766 0.9766 0.7632 0.7632 0.8035 0.8035 0.6834 0.6834 0.5541
0.5541 0.3527 0.3527 0.4466 0.3798 0.3513 0.1335 0.3198 0.3002 0.2903
0.2771 0.2451 0.2399 0.2202 0.2294 0.2045 0.1946 0.1812 0.1608 0.1702
0.1657 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.31323339
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -400843.74567368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53388601
PAW double counting = 61687.19978907 -60066.07574075
entropy T*S EENTRO = 0.00053326
eigenvalues EBANDS = -2524.15241143
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37828058 eV
energy without entropy = -417.37881384 energy(sigma->0) = -417.37845833
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11320
total energy-change (2. order) :-0.5610718E-01 (-0.3324064E-03)
number of electron 674.0000009 magnetization -0.2793871
augmentation part 200.2139790 magnetization -0.2445132
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.121632 electrons x Angstroem
Tr[quadrupol] -14415.892465
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000433 eV
added-field ion interaction -3.971432 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37325E-01 rms(broyden)= 0.37325E-01
rms(prec ) = 0.40553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4679
23.9848 9.0022 2.5140 2.5140 2.3353 1.7376 1.7376 1.4442 1.4442 1.4120
1.4120 1.0266 1.0266 0.7632 0.7632 0.8299 0.8299 0.7051 0.7051 0.5666
0.5349 0.5081 0.3527 0.3527 0.4107 0.3775 0.3489 0.1335 0.3107 0.2937
0.2937 0.2741 0.2451 0.2400 0.2202 0.2294 0.2045 0.1946 0.1812 0.1608
0.1702 0.1657 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.68036084
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -400842.08389299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48791035
PAW double counting = 61686.29098300 -60065.17818421
entropy T*S EENTRO = 0.00059199
eigenvalues EBANDS = -2526.18026029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43438776 eV
energy without entropy = -417.43497975 energy(sigma->0) = -417.43458509
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11656
total energy-change (2. order) :-0.4499752E-01 (-0.3673226E-03)
number of electron 674.0000009 magnetization -0.2138908
augmentation part 200.2079344 magnetization -0.1243903
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.133988 electrons x Angstroem
Tr[quadrupol] -14415.667468
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000525 eV
added-field ion interaction -9.172118 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29749E-01 rms(broyden)= 0.29749E-01
rms(prec ) = 0.32515E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4649
23.8819 9.2759 2.5180 2.5180 1.9323 1.9323 1.7367 1.7367 1.8776 1.4050
1.4050 1.0523 1.0523 0.7632 0.7632 0.8336 0.8336 0.7197 0.7197 0.5984
0.5984 0.5629 0.3527 0.3527 0.4467 0.3940 0.3619 0.3528 0.1335 0.3024
0.3024 0.2892 0.2732 0.2452 0.2399 0.2202 0.2294 0.2045 0.1946 0.1812
0.1608 0.1702 0.1657 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.47958260
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -400845.03547630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46666535
PAW double counting = 61682.31055445 -60061.16669556
entropy T*S EENTRO = 0.00084275
eigenvalues EBANDS = -2518.08296213
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47938528 eV
energy without entropy = -417.48022803 energy(sigma->0) = -417.47966620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10926
total energy-change (2. order) :-0.3220476E-01 (-0.1055814E-03)
number of electron 674.0000009 magnetization -0.1527766
augmentation part 200.2029899 magnetization -0.0803338
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.144268 electrons x Angstroem
Tr[quadrupol] -14415.843203
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000609 eV
added-field ion interaction -6.862727 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23482E-01 rms(broyden)= 0.23482E-01
rms(prec ) = 0.25555E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4382
23.8095 7.3363 2.8201 1.8835 1.8835 2.0129 1.6083 1.6083 1.2949 1.2949
0.9572 0.9572 0.7965 0.7965 0.6705 0.6705 0.5709 0.5709 0.4340 0.4340
0.3983 0.3983 0.3547 0.3547 0.1378 0.3358 0.3057 0.2967 0.2903 0.2718
0.2461 0.2398 0.2288 0.2190 0.1946 0.1839 0.1610 0.1698 0.1656 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.78888937
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -400846.99153152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44726003
PAW double counting = 61680.31102383 -60059.13572765
entropy T*S EENTRO = 0.00086622
eigenvalues EBANDS = -2518.48047386
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51159004 eV
energy without entropy = -417.51245626 energy(sigma->0) = -417.51187878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11675
total energy-change (2. order) : 0.2263988E-01 (-0.1481473E-03)
number of electron 674.0000009 magnetization -0.0071246
augmentation part 200.1930669 magnetization 0.0521307
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.183767 electrons x Angstroem
Tr[quadrupol] -14416.047436
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000988 eV
added-field ion interaction -13.676301 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14064E-01 rms(broyden)= 0.14062E-01
rms(prec ) = 0.16103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4507
23.4282 8.6585 2.8415 1.8419 1.8419 1.7928 1.7928 1.8147 1.3542 1.3542
0.9958 0.9958 0.7889 0.7889 0.8117 0.8117 0.5869 0.5869 0.4990 0.4990
0.3881 0.3881 0.3626 0.3626 0.1279 0.3481 0.3051 0.3051 0.2897 0.2758
0.2684 0.2464 0.2399 0.2289 0.2188 0.1945 0.1837 0.1613 0.1699 0.1644
0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.97493649
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -400859.71219800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51046376
PAW double counting = 61671.17180102 -60049.91235221
entropy T*S EENTRO = 0.00125765
eigenvalues EBANDS = -2499.07096241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.48895016 eV
energy without entropy = -417.49020780 energy(sigma->0) = -417.48936937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11106
total energy-change (2. order) :-0.3417477E-01 (-0.7841227E-04)
number of electron 674.0000009 magnetization 0.0394331
augmentation part 200.1878477 magnetization 0.0596342
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.189626 electrons x Angstroem
Tr[quadrupol] -14416.214697
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001052 eV
added-field ion interaction -9.586155 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74302E-02 rms(broyden)= 0.74292E-02
rms(prec ) = 0.81235E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4656
23.3653 9.8358 2.8042 1.8384 1.8384 1.8845 1.8845 1.6990 1.3918 1.3918
1.3980 0.9083 0.9083 0.7834 0.7834 0.7948 0.6022 0.6022 0.5156 0.5156
0.4417 0.3918 0.3710 0.3710 0.1323 0.3519 0.3515 0.3100 0.2976 0.2896
0.2737 0.2544 0.2466 0.2399 0.2288 0.2188 0.1946 0.1837 0.1613 0.1699
0.1656 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.06501872
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -400859.98534461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48392888
PAW double counting = 61671.33968530 -60050.06251028
entropy T*S EENTRO = 0.00112185
eigenvalues EBANDS = -2502.91312833
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52312493 eV
energy without entropy = -417.52424678 energy(sigma->0) = -417.52349888
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10831
total energy-change (2. order) :-0.3583485E-01 (-0.4132995E-04)
number of electron 674.0000009 magnetization 0.0027956
augmentation part 200.1853427 magnetization 0.0065738
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.196682 electrons x Angstroem
Tr[quadrupol] -14415.958857
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001132 eV
added-field ion interaction -14.050663 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57490E-02 rms(broyden)= 0.57482E-02
rms(prec ) = 0.68086E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4733
23.5018 10.5664 2.7808 1.8378 1.8378 1.8989 1.8989 1.9243 1.4207 1.4207
1.4090 0.9743 0.9743 0.7892 0.7892 0.8011 0.6434 0.5900 0.5900 0.5056
0.5056 0.1352 0.3927 0.3674 0.3674 0.3718 0.1613 0.1698 0.1656 0.1644
0.1836 0.1946 0.3477 0.2188 0.2288 0.2399 0.2461 0.2504 0.3169 0.3070
0.2997 0.2730 0.2884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.60043036
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -400859.90607095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44893707
PAW double counting = 61671.07626695 -60049.79093369
entropy T*S EENTRO = 0.00115153
eigenvalues EBANDS = -2498.53684460
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55895977 eV
energy without entropy = -417.56011131 energy(sigma->0) = -417.55934362
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9543
total energy-change (2. order) :-0.2436769E-01 (-0.1594030E-04)
number of electron 674.0000009 magnetization -0.0071145
augmentation part 200.1865261 magnetization 0.0000120
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.204340 electrons x Angstroem
Tr[quadrupol] -14415.862760
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001222 eV
added-field ion interaction -16.426733 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55879E-02 rms(broyden)= 0.55876E-02
rms(prec ) = 0.73381E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4735
23.5242 11.0174 2.7762 1.8403 1.8403 1.9484 1.9484 2.0701 1.4291 1.4291
1.2014 1.1227 1.1227 0.7902 0.7902 0.7859 0.6898 0.6898 0.5878 0.5878
0.4806 0.4806 0.1378 0.3633 0.3633 0.3923 0.3808 0.1612 0.1698 0.1656
0.1644 0.1834 0.1946 0.3486 0.2188 0.2288 0.2399 0.2459 0.2459 0.2725
0.3142 0.3060 0.2952 0.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.22427071
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -400860.05363234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42086202
PAW double counting = 61670.14434164 -60048.86050299
entropy T*S EENTRO = 0.00115600
eigenvalues EBANDS = -2496.00792605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58332746 eV
energy without entropy = -417.58448346 energy(sigma->0) = -417.58371280
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8798
total energy-change (2. order) :-0.7584487E-02 (-0.7115171E-05)
number of electron 674.0000009 magnetization -0.0609038
augmentation part 200.1870683 magnetization -0.0535419
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.210003 electrons x Angstroem
Tr[quadrupol] -14415.854473
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001290 eV
added-field ion interaction -17.508512 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45922E-02 rms(broyden)= 0.45920E-02
rms(prec ) = 0.58503E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3452
19.4554 8.4274 2.3420 2.3420 1.7287 1.7287 1.8800 1.3281 1.3281 1.0745
1.0745 0.8145 0.8145 0.7781 0.7781 0.7192 0.5884 0.5884 0.3756 0.3756
0.4116 0.4116 0.3610 0.3610 0.1607 0.1695 0.1657 0.1644 0.1929 0.2019
0.3171 0.3099 0.2286 0.2286 0.2424 0.2520 0.2480 0.2900 0.2768 0.2730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.14242294
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -400860.83792736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41267207
PAW double counting = 61669.51024967 -60048.22638661
entropy T*S EENTRO = 0.00118580
eigenvalues EBANDS = -2494.14123201
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59091195 eV
energy without entropy = -417.59209775 energy(sigma->0) = -417.59130722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8222
total energy-change (2. order) :-0.7210421E-03 (-0.4063027E-05)
number of electron 674.0000009 magnetization -0.0358655
augmentation part 200.1880236 magnetization -0.0168810
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.215337 electrons x Angstroem
Tr[quadrupol] -14415.901331
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001357 eV
added-field ion interaction -18.595744 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53419E-02 rms(broyden)= 0.53415E-02
rms(prec ) = 0.59806E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3594
19.7064 9.1348 2.3953 2.3953 1.7534 1.7534 1.8660 1.3828 1.3828 1.0657
1.0512 1.0512 0.8450 0.8450 0.7437 0.7437 0.5894 0.5894 0.4801 0.4801
0.1219 0.4088 0.4088 0.3694 0.3694 0.3354 0.1620 0.1706 0.1658 0.1644
0.1953 0.2045 0.3079 0.2957 0.2816 0.2816 0.2727 0.2276 0.2498 0.2454
0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.05512453
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -400862.49554213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41341152
PAW double counting = 61668.78374632 -60047.50029635
entropy T*S EENTRO = 0.00120597
eigenvalues EBANDS = -2491.39738640
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59163299 eV
energy without entropy = -417.59283896 energy(sigma->0) = -417.59203498
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7761
total energy-change (2. order) :-0.2236504E-02 (-0.3334429E-05)
number of electron 674.0000009 magnetization -0.0101048
augmentation part 200.1870761 magnetization 0.0027920
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.219642 electrons x Angstroem
Tr[quadrupol] -14415.915328
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001411 eV
added-field ion interaction -18.967551 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26307E-02 rms(broyden)= 0.26304E-02
rms(prec ) = 0.27682E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3811
19.7462 9.9674 2.5344 2.5344 1.7969 1.7969 1.8370 1.7741 1.2549 1.2549
1.1065 1.1065 0.8117 0.8117 0.7692 0.7692 0.5892 0.5892 0.5057 0.4707
0.4707 0.4443 0.1251 0.4074 0.3682 0.3682 0.3342 0.1620 0.1706 0.1658
0.1644 0.1952 0.2034 0.3092 0.2943 0.2799 0.2799 0.2724 0.2276 0.2503
0.2455 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.68326329
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -400863.35906350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41470587
PAW double counting = 61669.01745946 -60047.73325554
entropy T*S EENTRO = 0.00121197
eigenvalues EBANDS = -2490.16629459
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59386950 eV
energy without entropy = -417.59508147 energy(sigma->0) = -417.59427349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7749
total energy-change (2. order) :-0.1818043E-02 (-0.3292371E-05)
number of electron 674.0000009 magnetization -0.0031155
augmentation part 200.1863501 magnetization 0.0026888
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.224343 electrons x Angstroem
Tr[quadrupol] -14416.043163
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001472 eV
added-field ion interaction -17.365372 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14896E-02 rms(broyden)= 0.14891E-02
rms(prec ) = 0.16975E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3885
19.6967 10.4416 3.1184 2.3454 1.7785 1.7785 2.1204 1.7777 1.1856 1.1856
1.0573 0.9984 0.9984 0.8478 0.8478 0.7609 0.7609 0.5960 0.5960 0.4737
0.4737 0.4226 0.4226 0.1275 0.3938 0.3672 0.3471 0.1619 0.1706 0.1658
0.1644 0.1953 0.2033 0.3297 0.3092 0.2938 0.2799 0.2764 0.2721 0.2279
0.2504 0.2403 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.28538094
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -400864.49230383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41628857
PAW double counting = 61669.06488455 -60047.77881784
entropy T*S EENTRO = 0.00120068
eigenvalues EBANDS = -2490.64042415
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59568754 eV
energy without entropy = -417.59688822 energy(sigma->0) = -417.59608777
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6843
total energy-change (2. order) :-0.8728965E-03 (-0.1315490E-05)
number of electron 674.0000009 magnetization 0.0012086
augmentation part 200.1862958 magnetization 0.0044133
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.227542 electrons x Angstroem
Tr[quadrupol] -14416.142545
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001515 eV
added-field ion interaction -16.255258 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10945E-02 rms(broyden)= 0.10939E-02
rms(prec ) = 0.12546E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3933
19.8681 10.8598 3.2446 2.2513 2.2513 1.7549 1.7549 1.7340 1.2005 1.2005
1.1681 1.1681 1.1211 0.8341 0.8341 0.7747 0.7747 0.6007 0.6007 0.5086
0.5086 0.5128 0.1057 0.4197 0.3944 0.3678 0.3678 0.3490 0.1615 0.1658
0.1644 0.1701 0.1953 0.2031 0.3231 0.3083 0.2943 0.2829 0.2739 0.2710
0.2280 0.2489 0.2403 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.39545314
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -400865.35664837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41684641
PAW double counting = 61668.85155182 -60047.56356512
entropy T*S EENTRO = 0.00121398
eigenvalues EBANDS = -2490.88951585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59656044 eV
energy without entropy = -417.59777442 energy(sigma->0) = -417.59696510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6383
total energy-change (2. order) :-0.4141598E-03 (-0.6087823E-06)
number of electron 674.0000009 magnetization 0.0042700
augmentation part 200.1863060 magnetization 0.0059838
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.229132 electrons x Angstroem
Tr[quadrupol] -14416.191433
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001536 eV
added-field ion interaction -15.685150 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61657E-03 rms(broyden)= 0.61575E-03
rms(prec ) = 0.69951E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2260
12.2120 9.4730 2.9085 2.4259 2.0740 1.4910 1.4910 1.6647 1.6647 1.0414
1.0414 0.9366 0.9366 0.7909 0.7909 0.6468 0.6158 0.5678 0.5678 0.4313
0.4313 0.1197 0.3811 0.1987 0.1619 0.1704 0.1656 0.1644 0.3598 0.3471
0.3438 0.3141 0.3083 0.2943 0.2276 0.2404 0.2484 0.2454 0.2716 0.2751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.96553904
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -400865.76676507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41718569
PAW double counting = 61668.72701806 -60047.43730714
entropy T*S EENTRO = 0.00121507
eigenvalues EBANDS = -2491.05196379
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59697460 eV
energy without entropy = -417.59818966 energy(sigma->0) = -417.59737962
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5331
total energy-change (2. order) :-0.3326173E-03 (-0.4134940E-06)
number of electron 674.0000009 magnetization 0.0028837
augmentation part 200.1862597 magnetization 0.0033974
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.230155 electrons x Angstroem
Tr[quadrupol] -14416.199963
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001550 eV
added-field ion interaction -15.755235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60617E-03 rms(broyden)= 0.60536E-03
rms(prec ) = 0.80060E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2278
12.3334 9.4607 3.0978 2.4580 1.5078 1.5078 2.0314 1.8214 1.8214 1.1056
1.1056 0.9438 0.9438 0.7884 0.7884 0.6420 0.6420 0.5602 0.5602 0.5310
0.4295 0.4295 0.1266 0.3834 0.3639 0.1989 0.1620 0.1656 0.1644 0.1706
0.3397 0.3337 0.3104 0.3057 0.2946 0.2276 0.2405 0.2456 0.2484 0.2718
0.2752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.89544030
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -400866.05739896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41774285
PAW double counting = 61668.78209465 -60047.49198235
entropy T*S EENTRO = 0.00121190
eigenvalues EBANDS = -2490.69251915
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59730721 eV
energy without entropy = -417.59851912 energy(sigma->0) = -417.59771118
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4310
total energy-change (2. order) :-0.3101100E-03 (-0.2196521E-06)
number of electron 674.0000009 magnetization 0.0017567
augmentation part 200.1863176 magnetization 0.0022724
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.230836 electrons x Angstroem
Tr[quadrupol] -14416.207601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001559 eV
added-field ion interaction -15.801789 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38603E-03 rms(broyden)= 0.38480E-03
rms(prec ) = 0.46857E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2311
12.4344 9.4262 3.2738 2.4907 2.1386 2.1386 1.5050 1.5050 1.8098 1.1736
1.0084 1.0084 1.0382 0.8058 0.8058 0.7735 0.6521 0.6099 0.5447 0.5447
0.4345 0.4345 0.1237 0.3815 0.3815 0.1623 0.1705 0.1657 0.1644 0.1976
0.3400 0.3278 0.3278 0.2277 0.2404 0.2448 0.2485 0.3028 0.3028 0.2935
0.2717 0.2747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.84887800
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -400866.25691552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41776219
PAW double counting = 61668.77332125 -60047.48321879
entropy T*S EENTRO = 0.00121655
eigenvalues EBANDS = -2490.44676455
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59761732 eV
energy without entropy = -417.59883387 energy(sigma->0) = -417.59802284
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4015
total energy-change (2. order) :-0.2124507E-03 (-0.1438727E-06)
number of electron 674.0000009 magnetization -0.0003783
augmentation part 200.1863776 magnetization 0.0000604
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.231407 electrons x Angstroem
Tr[quadrupol] -14416.179194
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001567 eV
added-field ion interaction -16.531308 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30446E-03 rms(broyden)= 0.30292E-03
rms(prec ) = 0.35563E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2318
12.5692 9.4089 3.3983 2.4038 2.4038 2.2265 1.5047 1.5047 1.8472 1.2219
1.0658 1.0658 0.9385 0.9385 0.7686 0.7686 0.6586 0.6165 0.5617 0.5617
0.5358 0.4345 0.4345 0.1305 0.3832 0.3745 0.1971 0.1705 0.1624 0.1656
0.1644 0.3399 0.2276 0.3297 0.2404 0.2449 0.2484 0.3164 0.3048 0.2947
0.2716 0.2755 0.2859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.11935085
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -400866.42276748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41785796
PAW double counting = 61668.78097027 -60047.49101555
entropy T*S EENTRO = 0.00121732
eigenvalues EBANDS = -2489.55154670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59782977 eV
energy without entropy = -417.59904710 energy(sigma->0) = -417.59823555
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.1007206E-03 (-0.6659503E-07)
number of electron 674.0000009 magnetization -0.0024080
augmentation part 200.1863774 magnetization -0.0016375
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.231934 electrons x Angstroem
Tr[quadrupol] -14416.150088
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001574 eV
added-field ion interaction -17.261015 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28660E-03 rms(broyden)= 0.28497E-03
rms(prec ) = 0.34296E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2493
12.8008 9.6106 3.6878 2.5473 2.5473 2.1629 1.5045 1.5045 1.8858 1.5025
1.1415 1.1415 0.9491 0.9491 0.7686 0.7686 0.7377 0.6501 0.6138 0.5618
0.5618 0.4330 0.4330 0.1358 0.4031 0.3825 0.1973 0.1706 0.1628 0.1657
0.1645 0.3552 0.3399 0.3351 0.2276 0.2405 0.2445 0.2485 0.3073 0.3073
0.2935 0.2716 0.2772 0.2754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.38963713
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -400866.57729871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41796660
PAW double counting = 61668.75499872 -60047.46497163
entropy T*S EENTRO = 0.00121837
eigenvalues EBANDS = -2488.66758453
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59793050 eV
energy without entropy = -417.59914887 energy(sigma->0) = -417.59833662
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3502
total energy-change (2. order) :-0.1145504E-03 (-0.6971860E-07)
number of electron 674.0000009 magnetization -0.0002495
augmentation part 200.1863584 magnetization 0.0008114
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.232527 electrons x Angstroem
Tr[quadrupol] -14416.122237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001582 eV
added-field ion interaction -17.998871 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23404E-03 rms(broyden)= 0.23204E-03
rms(prec ) = 0.25260E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1637
11.6671 4.8581 4.8581 2.4033 2.4033 2.0377 1.7595 1.3007 1.3007 1.1032
1.1032 1.0225 0.8014 0.8014 0.7754 0.5821 0.5821 0.6469 0.6033 0.5463
0.1012 0.4330 0.1713 0.1703 0.1644 0.1654 0.3902 0.3796 0.2254 0.3451
0.3251 0.3251 0.3073 0.3073 0.2406 0.2516 0.2628 0.2784 0.2784 0.2709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.65177251
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -400866.77000613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41812893
PAW double counting = 61668.73801348 -60047.44806499
entropy T*S EENTRO = 0.00121882
eigenvalues EBANDS = -2487.73721121
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59804505 eV
energy without entropy = -417.59926387 energy(sigma->0) = -417.59845132
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3693
total energy-change (2. order) :-0.6596738E-04 (-0.8078299E-07)
number of electron 674.0000009 magnetization -0.0012241
augmentation part 200.1862838 magnetization -0.0008255
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.233010 electrons x Angstroem
Tr[quadrupol] -14416.092281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001588 eV
added-field ion interaction -18.731483 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16751E-03 rms(broyden)= 0.16471E-03
rms(prec ) = 0.19737E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1737
11.8231 5.0767 5.0767 2.4679 2.4679 2.0563 1.9577 1.2130 1.2130 1.2446
1.2446 1.0117 0.8070 0.8070 0.7324 0.7324 0.5627 0.5627 0.6372 0.5914
0.4998 0.1132 0.1720 0.1699 0.1645 0.1654 0.4077 0.3801 0.3801 0.2245
0.3292 0.3292 0.2406 0.3066 0.3066 0.3079 0.2520 0.2610 0.2692 0.2787
0.2787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.91915406
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -400866.93726388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41848177
PAW double counting = 61668.77275287 -60047.48296808
entropy T*S EENTRO = 0.00121663
eigenvalues EBANDS = -2486.83758793
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59811101 eV
energy without entropy = -417.59932764 energy(sigma->0) = -417.59851656
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3250
total energy-change (2. order) :-0.5178501E-04 (-0.4193531E-07)
number of electron 674.0000009 magnetization -0.0006784
augmentation part 200.1863081 magnetization -0.0001319
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.232216 electrons x Angstroem
Tr[quadrupol] -14416.586403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001578 eV
added-field ion interaction -8.967823 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69367E-03 rms(broyden)= 0.69296E-03
rms(prec ) = 0.10132E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1890
11.8859 5.2981 5.2981 2.5009 2.5009 2.0456 1.9591 1.6277 1.6277 1.2916
1.0509 1.0509 0.7785 0.7785 0.8491 0.7418 0.6041 0.6041 0.0404 0.6405
0.6088 0.5560 0.4311 0.1709 0.1709 0.1645 0.1653 0.3863 0.3820 0.3582
0.2246 0.3310 0.2405 0.2483 0.3144 0.3144 0.3040 0.3040 0.2610 0.2690
0.2788 0.2788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.68282448
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -400866.97466295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41846275
PAW double counting = 61668.75718263 -60047.46746740
entropy T*S EENTRO = 0.00122166
eigenvalues EBANDS = -2496.56382751
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59816280 eV
energy without entropy = -417.59938446 energy(sigma->0) = -417.59857002
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2338
total energy-change (2. order) :-0.9165691E-05 (-0.4094350E-08)
number of electron 674.0000009 magnetization -0.0006784
augmentation part 200.1863081 magnetization -0.0001319
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.232096 electrons x Angstroem
Tr[quadrupol] -14416.797144
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001576 eV
added-field ion interaction -4.808290 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.84235975
Ewald energy TEWEN = 350923.59747024
-Hartree energ DENC = -400866.96881195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41842985
PAW double counting = 61668.75172793 -60047.46201332
entropy T*S EENTRO = 0.00122024
eigenvalues EBANDS = -2500.72918801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59817196 eV
energy without entropy = -417.59939220 energy(sigma->0) = -417.59857871
--------------------------------------------------------------------------------------------------------
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 -73.7821 2 -73.7799 3 -73.7867 4 -73.7728 5 -73.7810
6 -73.7583 7 -73.7778 8 -73.7763 9 -73.7676 10 -73.7755
11 -73.7778 12 -73.7803 13 -73.7648 14 -73.7747 15 -73.7761
16 -73.7601 17 -74.3020 18 -74.2946 19 -74.3053 20 -74.2947
21 -74.2971 22 -74.2977 23 -74.2922 24 -74.2772 25 -74.3007
26 -74.3060 27 -74.2931 28 -74.2848 29 -74.3105 30 -74.3058
31 -74.2748 32 -74.3089 33 -74.3145 34 -74.2876 35 -74.3281
36 -74.3039 37 -74.2934 38 -74.3028 39 -74.2992 40 -74.3007
41 -74.2989 42 -74.3160 43 -74.3086 44 -74.2955 45 -74.2919
46 -74.3025 47 -74.3056 48 -74.2924 49 -73.9246 50 -73.7614
51 -73.9896 52 -73.7751 53 -73.7888 54 -73.8038 55 -73.7895
56 -73.8133 57 -73.7717 58 -73.7853 59 -73.7992 60 -73.8005
61 -73.8189 62 -73.7761 63 -73.8224 64 -73.8144 65 -41.2404
66 -40.6227 67 -39.6613 68 -40.3213 69 -77.7132 70 -76.7215
71 -76.7185 72 -76.4904 73 -95.0167
E-fermi : -0.1316 XC(G=0): -5.1534 alpha+bet : -5.3909
Fermi energy: -0.1316409239
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5096 1.00000
2 -22.1950 1.00000
3 -21.0974 1.00000
4 -20.8660 1.00000
5 -10.7516 1.00000
6 -9.7355 1.00000
7 -9.6738 1.00000
8 -9.2800 1.00000
9 -8.3745 1.00000
10 -7.9062 1.00000
11 -7.8970 1.00000
12 -7.8943 1.00000
13 -7.8912 1.00000
14 -7.8898 1.00000
15 -7.8847 1.00000
16 -7.3925 1.00000
17 -7.2560 1.00000
18 -7.2055 1.00000
19 -6.9803 1.00000
20 -6.9658 1.00000
21 -6.9602 1.00000
22 -6.8935 1.00000
23 -6.8263 1.00000
24 -6.8194 1.00000
25 -6.8183 1.00000
26 -6.8146 1.00000
27 -6.8097 1.00000
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29 -6.7985 1.00000
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31 -6.7797 1.00000
32 -6.6946 1.00000
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34 -6.3632 1.00000
35 -6.3576 1.00000
36 -6.3541 1.00000
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52 -5.9555 1.00000
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60 -5.8810 1.00000
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62 -5.7080 1.00000
63 -5.6971 1.00000
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65 -5.6904 1.00000
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70 -5.5656 1.00000
71 -5.5634 1.00000
72 -5.5620 1.00000
73 -5.4413 1.00000
74 -5.2274 1.00000
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81 -5.1248 1.00000
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84 -5.0579 1.00000
85 -5.0563 1.00000
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96 -4.6279 1.00000
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106 -4.5474 1.00000
107 -4.5429 1.00000
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111 -4.5323 1.00000
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115 -4.4130 1.00000
116 -4.4111 1.00000
117 -4.4054 1.00000
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119 -4.3619 1.00000
120 -4.2170 1.00000
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122 -4.1286 1.00000
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127 -4.1098 1.00000
128 -4.1065 1.00000
129 -4.0421 1.00000
130 -4.0383 1.00000
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132 -3.9992 1.00000
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207 -2.9072 1.00000
208 -2.8688 1.00000
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211 -2.8371 1.00000
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215 -2.7979 1.00000
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219 -2.4315 1.00000
220 -2.4270 1.00000
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222 -2.4209 1.00000
223 -2.4178 1.00000
224 -2.4119 1.00000
225 -2.3631 1.00000
226 -2.3583 1.00000
227 -2.3579 1.00000
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229 -2.3521 1.00000
230 -2.3495 1.00000
231 -2.3050 1.00000
232 -2.3001 1.00000
233 -2.2951 1.00000
234 -2.2433 1.00000
235 -2.2352 1.00000
236 -2.2173 1.00000
237 -2.1590 1.00000
238 -2.1557 1.00000
239 -2.1542 1.00000
240 -2.1467 1.00000
241 -2.1461 1.00000
242 -2.1317 1.00000
243 -2.0714 1.00000
244 -2.0683 1.00000
245 -2.0661 1.00000
246 -2.0635 1.00000
247 -2.0370 1.00000
248 -1.9631 1.00000
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250 -1.7810 1.00000
251 -1.7753 1.00000
252 -1.7586 1.00000
253 -1.7567 1.00000
254 -1.7544 1.00000
255 -1.7191 1.00000
256 -1.7084 1.00000
257 -1.7032 1.00000
258 -1.6882 1.00000
259 -1.6832 1.00000
260 -1.6810 1.00000
261 -1.6775 1.00000
262 -1.6715 1.00000
263 -1.6502 1.00000
264 -1.6483 1.00000
265 -1.6454 1.00000
266 -1.6418 1.00000
267 -1.6390 1.00000
268 -1.6336 1.00000
269 -1.4834 1.00000
270 -1.4799 1.00000
271 -1.4774 1.00000
272 -1.4651 1.00000
273 -1.4568 1.00000
274 -1.4530 1.00000
275 -1.4236 1.00000
276 -1.4186 1.00000
277 -1.4079 1.00000
278 -1.4033 1.00000
279 -1.3912 1.00000
280 -1.3721 1.00000
281 -1.3554 1.00000
282 -1.3522 1.00000
283 -1.3495 1.00000
284 -1.3424 1.00000
285 -1.3234 1.00000
286 -1.3162 1.00000
287 -1.3015 1.00000
288 -1.2052 1.00000
289 -1.2009 1.00000
290 -1.1899 1.00000
291 -1.1866 1.00000
292 -1.1847 1.00000
293 -1.1798 1.00000
294 -1.1704 1.00000
295 -1.0867 1.00000
296 -1.0801 1.00000
297 -1.0750 1.00000
298 -0.9025 1.00000
299 -0.8958 1.00000
300 -0.8566 1.00000
301 -0.6906 1.00000
302 -0.6829 1.00000
303 -0.6712 1.00000
304 -0.6655 1.00000
305 -0.6622 1.00000
306 -0.6602 1.00000
307 -0.6089 1.00000
308 -0.6049 1.00000
309 -0.5678 1.00000
310 -0.4779 1.00000
311 -0.4699 1.00000
312 -0.4665 1.00000
313 -0.4612 1.00000
314 -0.4389 1.00000
315 -0.4044 1.00000
316 -0.3560 1.00000
317 -0.3438 1.00000
318 -0.3002 1.00001
319 -0.2680 1.00039
320 -0.2649 1.00054
321 -0.2609 1.00079
322 -0.1600 0.90433
323 -0.1524 0.82065
324 -0.1076 0.14094
325 -0.1050 0.11246
326 -0.0954 0.03169
327 -0.0926 0.01508
328 -0.0915 0.00906
329 -0.0883 -0.00541
330 -0.0861 -0.01331
331 -0.0841 -0.01933
332 -0.0819 -0.02456
333 -0.0813 -0.02575
334 -0.0746 -0.03422
335 -0.0603 -0.03071
336 -0.0324 -0.00838
337 -0.0307 -0.00753
338 -0.0282 -0.00638
339 0.1044 -0.00000
340 0.1224 -0.00000
341 0.1283 -0.00000
342 0.1330 -0.00000
343 0.1479 -0.00000
344 0.1505 -0.00000
345 0.1509 -0.00000
346 0.1594 -0.00000
347 0.1645 -0.00000
348 0.1677 -0.00000
349 0.1691 -0.00000
350 0.1732 -0.00000
351 0.1761 -0.00000
352 0.2011 -0.00000
353 0.2824 -0.00000
354 0.4354 -0.00000
355 0.4420 -0.00000
356 0.4500 -0.00000
357 0.4837 -0.00000
358 0.4842 -0.00000
359 0.4851 -0.00000
360 0.5518 -0.00000
361 0.7574 -0.00000
362 0.8090 -0.00000
363 0.8190 -0.00000
364 0.8622 -0.00000
365 1.9306 0.00000
366 1.9330 0.00000
367 1.9357 0.00000
368 1.9369 0.00000
369 1.9373 0.00000
370 1.9385 0.00000
371 2.1880 0.00000
372 2.2028 0.00000
373 2.2279 0.00000
374 2.2403 0.00000
375 2.2497 0.00000
376 2.2645 0.00000
377 2.2695 0.00000
378 2.2777 0.00000
379 2.4054 0.00000
380 2.4565 0.00000
381 2.4622 0.00000
382 2.4677 0.00000
383 2.4720 0.00000
384 2.4847 0.00000
385 2.5196 0.00000
386 2.6010 0.00000
387 2.6087 0.00000
388 2.6292 0.00000
389 2.9407 0.00000
390 2.9447 0.00000
391 2.9578 0.00000
392 3.5390 0.00000
393 3.5643 0.00000
394 3.5722 0.00000
395 3.5832 0.00000
396 3.6190 0.00000
397 3.6667 0.00000
398 4.1987 0.00000
399 4.3785 0.00000
400 4.4147 0.00000
401 4.5313 0.00000
402 4.5525 0.00000
403 4.6322 0.00000
404 4.7368 0.00000
405 4.9995 0.00000
406 5.1500 0.00000
407 5.1951 0.00000
408 5.3246 0.00000
409 5.3992 0.00000
410 5.4147 0.00000
411 5.4445 0.00000
412 5.4694 0.00000
413 5.5098 0.00000
414 5.5451 0.00000
415 5.7148 0.00000
416 5.8141 0.00000
417 5.8791 0.00000
418 5.9303 0.00000
419 5.9326 0.00000
420 5.9609 0.00000
421 6.0313 0.00000
422 6.0847 0.00000
423 6.1030 0.00000
424 6.2721 0.00000
425 6.2990 0.00000
426 6.3939 0.00000
427 6.4347 0.00000
428 6.4542 0.00000
429 6.5169 0.00000
430 6.5400 0.00000
431 6.6014 0.00000
432 6.7352 0.00000
433 6.7677 0.00000
434 6.7843 0.00000
435 6.8097 0.00000
436 6.8497 0.00000
437 6.9215 0.00000
438 7.0637 0.00000
439 7.1215 0.00000
440 7.1901 0.00000
441 7.2126 0.00000
442 7.2372 0.00000
443 7.2488 0.00000
444 7.2687 0.00000
445 7.2891 0.00000
446 7.3153 0.00000
447 7.3798 0.00000
448 7.4465 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.5095 1.00000
2 -22.1949 1.00000
3 -21.0973 1.00000
4 -20.8659 1.00000
5 -10.7515 1.00000
6 -9.6758 1.00000
7 -9.4898 1.00000
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27 -6.6958 1.00000
28 -6.6813 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) -37.65906
E6 (eV) : -19.9054
E8 (eV) : -17.7537
% 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 386602.96352385785.40436************ -265.47534 126.13324 180.07159
Hartree396823.73618396175.26394************ -142.29565 105.97107 186.25201
E(xc) -2990.25360 -2990.96396 -3010.25726 -0.49559 0.08908 -0.11191
Local ************************801404.29841 385.98121 -226.56157 -366.39202
n-local 307.84006 307.66296 242.70842 0.08285 -0.69153 -0.86785
augment 3335.68629 3336.64240 3451.65809 0.87168 -0.81632 -0.09506
Kinetic 9846.61718 9852.81103 10181.79397 20.54253 -4.15871 1.06475
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.62621 -39.55957 -26.61057 0.00969 -0.01009 -0.03663
-------------------------------------------------------------------------------------
Total -65.80197 -68.04738 0.08287 -0.77861 -0.04483 -0.11511
in kB -34.08917 -35.25242 0.04293 -0.40337 -0.02322 -0.05963
external pressure = -23.10 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449700 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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0.470E-01 -.749E+00 -.779E+03 -.860E-01 0.768E+00 0.779E+03 0.541E-01 -.608E-02 0.434E+00 0.132E-02 0.133E-02 0.406E-01
0.141E+01 -.181E+02 -.761E+03 -.146E+01 0.181E+02 0.761E+03 0.484E-01 -.119E-01 0.463E+00 -.215E-03 0.735E-03 0.397E-01
-.463E+01 0.433E+01 -.781E+03 0.463E+01 -.432E+01 0.781E+03 0.706E-02 -.593E-04 0.346E+00 0.146E-03 0.230E-03 0.400E-01
-.257E+02 0.368E+02 -.239E+04 0.260E+02 -.371E+02 0.239E+04 -.332E+00 0.328E+00 0.228E+01 -.699E-03 -.114E-02 0.145E-01
0.172E+02 0.786E+02 -.258E+04 -.171E+02 -.789E+02 0.258E+04 -.111E+00 0.298E+00 0.995E+00 -.127E-02 -.334E-03 0.129E-01
0.768E+02 0.482E+02 -.247E+04 -.772E+02 -.486E+02 0.247E+04 0.313E+00 0.378E+00 0.251E+01 -.135E-02 -.133E-02 0.121E-01
-.294E+02 0.631E+02 -.259E+04 0.295E+02 -.632E+02 0.259E+04 -.363E-01 0.570E-01 0.651E+00 -.468E-03 -.125E-03 0.132E-01
0.170E+02 -.907E+02 -.250E+04 -.168E+02 0.913E+02 0.250E+04 -.237E+00 -.561E+00 0.924E+00 -.737E-03 -.378E-03 0.143E-01
0.725E+01 -.248E+02 -.263E+04 -.728E+01 0.249E+02 0.263E+04 0.258E-01 -.492E-02 0.896E+00 -.305E-03 0.363E-03 0.135E-01
0.501E+02 -.453E+02 -.258E+04 -.503E+02 0.456E+02 0.258E+04 0.164E+00 -.223E+00 0.831E+00 -.840E-03 -.109E-02 0.135E-01
0.488E+01 0.101E+02 -.263E+04 -.487E+01 -.102E+02 0.263E+04 -.811E-02 0.337E-01 0.966E+00 -.948E-03 0.233E-03 0.129E-01
0.261E+02 0.327E+02 -.262E+04 -.262E+02 -.329E+02 0.262E+04 0.130E+00 0.290E+00 0.114E+01 0.426E-03 0.657E-03 0.126E-01
0.249E+02 0.118E+02 -.261E+04 -.252E+02 -.119E+02 0.261E+04 0.289E+00 0.295E-01 0.112E+01 0.797E-03 -.651E-03 0.128E-01
-.148E+02 0.176E+02 -.263E+04 0.147E+02 -.176E+02 0.263E+04 0.285E-01 0.122E-02 0.966E+00 0.132E-02 0.831E-03 0.131E-01
-.679E+02 0.157E+02 -.257E+04 0.681E+02 -.157E+02 0.256E+04 -.979E-01 -.281E-01 0.677E+00 0.129E-02 -.365E-03 0.135E-01
-.838E+01 -.740E+01 -.263E+04 0.837E+01 0.735E+01 0.263E+04 0.154E-01 0.630E-01 0.988E+00 0.287E-03 0.136E-02 0.128E-01
-.515E+02 -.717E+02 -.256E+04 0.516E+02 0.717E+02 0.256E+04 -.322E-01 0.646E-01 0.252E+00 0.876E-03 0.572E-03 0.136E-01
-.388E+01 -.434E+02 -.262E+04 0.392E+01 0.433E+02 0.262E+04 -.300E-01 0.866E-01 0.951E+00 0.970E-03 0.154E-02 0.134E-01
-.194E+02 -.249E+02 -.262E+04 0.193E+02 0.248E+02 0.262E+04 0.888E-01 0.313E-01 0.980E+00 0.723E-03 -.744E-04 0.131E-01
-.601E+02 0.822E+02 -.289E+03 0.655E+02 -.892E+02 0.289E+03 -.530E+01 0.651E+01 -.383E-01 -.654E-04 0.188E-04 -.112E-02
-.554E+02 -.711E+02 -.276E+03 0.589E+02 0.762E+02 0.274E+03 -.417E+01 -.565E+01 0.173E+01 -.420E-04 -.527E-04 -.102E-02
-.343E+02 0.100E+02 -.312E+03 0.409E+02 -.107E+02 0.313E+03 -.710E+01 0.751E+00 -.114E+01 -.231E-03 -.191E-04 -.112E-02
0.385E+02 -.883E+02 -.319E+03 -.406E+02 0.963E+02 0.320E+03 0.200E+01 -.796E+01 -.958E+00 -.145E-05 -.240E-03 -.111E-02
-.256E-01 0.301E+02 -.173E+04 -.382E+02 -.272E+02 0.174E+04 0.392E+02 -.230E+01 -.725E+01 -.372E-03 -.191E-03 -.686E-02
0.163E+03 0.438E+02 -.186E+04 -.188E+03 -.774E+02 0.186E+04 0.253E+02 0.332E+02 0.136E+01 -.329E-03 -.261E-03 -.721E-02
-.321E+03 0.253E+02 -.147E+04 0.371E+03 -.228E+02 0.146E+04 -.491E+02 -.302E+01 0.109E+02 0.215E-04 0.221E-04 -.699E-02
0.148E+03 -.250E+03 -.149E+04 -.171E+03 0.291E+03 0.149E+04 0.238E+02 -.423E+02 -.210E+00 -.207E-03 0.580E-04 -.700E-02
0.914E+02 0.222E+03 -.155E+04 -.938E+02 -.227E+03 0.156E+04 0.170E+01 0.681E+01 -.197E+01 -.138E-03 0.114E-03 -.696E-02
-----------------------------------------------------------------------------------------------
-.264E+02 0.134E+02 -.349E+01 -.199E-12 -.256E-12 -.141E-10 0.264E+02 -.134E+02 0.188E+01 -.131E-02 -.462E-03 0.162E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.05199 6.38778 29.04991 -0.002081 -0.000877 0.014195
9.66721 8.78574 29.04810 -0.001480 0.001378 0.007524
8.28232 6.38772 29.05108 0.001603 0.003807 0.017656
6.89554 8.78770 29.04560 -0.000632 -0.000292 0.008845
12.43898 3.98516 0.00043 0.004043 0.000794 0.025891
11.05258 1.58607 29.04748 0.002236 0.004776 0.024670
9.66754 3.98560 29.04666 0.001403 0.000885 0.014718
2.73737 1.58700 29.05226 0.005422 0.006159 0.028271
15.21040 8.78858 29.04852 -0.001052 0.000186 0.006828
13.82383 6.38766 29.05148 -0.004298 -0.004367 0.017554
12.43879 8.78711 29.04734 0.000287 -0.000242 0.011146
5.51013 6.38758 29.05237 0.001245 0.001447 0.013858
8.28267 1.58493 29.04788 0.001011 0.001678 0.019721
6.89616 3.98599 29.05210 -0.003116 0.000516 0.008107
5.50978 1.58497 29.05210 -0.008161 -0.000689 0.022994
4.12315 3.98603 29.04992 -0.004917 -0.001539 0.029199
12.43867 7.18326 2.29501 -0.001487 0.000888 -0.041393
11.05507 4.78497 2.29348 -0.005103 -0.000484 -0.033494
9.66761 7.18494 2.30023 0.004508 -0.001328 -0.042171
13.82925 4.78193 2.30540 -0.007899 -0.000526 -0.036953
11.05159 9.58570 2.29455 0.004684 -0.002194 -0.039332
4.12412 2.38980 2.30650 0.008300 -0.008170 -0.014549
8.28369 9.58757 2.29146 0.003280 -0.003235 -0.037596
12.45043 2.39043 2.30580 -0.005223 -0.009697 -0.036592
8.28116 4.78572 2.29423 0.010849 -0.011013 -0.051062
6.89674 7.18508 2.29590 0.005423 0.001883 -0.052756
5.50707 4.78317 2.30059 0.011755 0.000435 -0.068020
15.21059 7.18011 2.29416 -0.005693 0.016680 -0.061822
9.66951 2.38457 2.29534 0.001945 0.005124 -0.033294
13.82513 9.58709 2.29471 -0.004223 0.003005 -0.042504
6.88942 2.38756 2.29636 0.013074 -0.014475 -0.049253
16.59859 9.58760 2.29248 0.006238 0.015839 -0.052410
5.50332 3.18262 4.56277 -0.017978 0.006521 -0.008756
4.12639 5.58165 4.55813 0.005165 -0.009501 0.000196
2.75692 3.18822 4.58913 -0.005562 0.006122 0.013446
12.43715 5.57911 4.55181 -0.005950 0.002013 -0.015814
6.89980 0.78200 4.54971 -0.007813 0.001371 -0.016262
11.05635 7.98158 4.55001 0.003013 -0.000040 -0.019428
4.12418 0.77631 4.55228 -0.004642 -0.004288 -0.004846
13.82850 7.98478 4.54409 0.000118 0.011380 -0.033003
9.66753 5.57680 4.55481 0.004915 -0.004369 -0.019995
8.28546 3.17475 4.54214 0.014034 -0.013314 -0.051902
6.90148 5.58360 4.54732 0.015557 0.029688 -0.070777
11.05770 3.17772 4.54811 0.016159 -0.005420 -0.015785
8.28029 7.98161 4.55077 0.000760 0.009268 -0.023829
1.35281 0.78252 4.54771 0.016286 0.014521 -0.008886
5.50824 7.98772 4.54071 -0.000290 0.032727 -0.058511
9.66955 0.78104 4.55398 0.011257 0.008714 -0.025432
6.91413 3.96841 6.79044 -0.016210 0.007809 -0.000877
5.51540 1.55687 6.84132 -0.024777 -0.007002 0.037264
4.12235 3.99001 6.89821 -0.062626 0.016532 0.134145
8.28797 1.56861 6.85577 0.004971 -0.017891 0.029400
5.52724 6.40366 6.81734 -0.032555 0.029723 0.003632
15.21254 8.77849 6.84690 0.000440 0.019655 0.032864
13.81285 6.39138 6.82883 -0.002951 0.025463 0.040221
12.44141 8.77443 6.84398 -0.006122 0.005580 0.040442
2.73470 1.55792 6.84557 0.010790 0.021445 0.064481
12.42469 3.97478 6.84576 0.003414 0.010015 0.058947
11.05378 1.57241 6.84664 0.008262 0.005599 0.043208
9.67641 3.97392 6.85031 0.017338 0.005246 0.031746
9.66852 8.76832 6.84488 0.002470 0.017583 0.043098
8.29170 6.37705 6.86431 0.035480 0.033331 0.008972
6.89950 8.77390 6.84359 0.010904 0.028620 0.034534
11.04986 6.37430 6.84725 0.007959 0.012814 0.043273
7.59752 3.54717 9.42642 0.083033 -0.404457 -0.259404
7.57214 5.07540 9.18188 -0.726067 -0.560694 0.144706
5.35863 4.37205 9.36096 -0.509451 0.053640 -0.187216
4.15640 5.39249 9.31566 -0.085605 0.045508 -0.086865
6.97210 4.29455 9.42190 1.030391 0.645324 -0.259075
4.36775 4.44524 9.20401 0.076752 -0.334390 0.094896
8.67711 4.33234 11.60562 0.766319 -0.485605 0.143275
6.56716 5.52842 11.93547 0.079304 -1.070467 0.398702
7.27440 4.23909 11.92793 -0.748432 1.804873 0.147236
-----------------------------------------------------------------------------------
total drift: 0.000352 0.000392 0.008943
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.2572356060 eV
energy without entropy= -455.2584558428 energy(sigma->0) = -455.25764235
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.790
6 0.375 0.212 7.204 7.792
7 0.375 0.213 7.202 7.790
8 0.375 0.213 7.202 7.791
9 0.375 0.213 7.204 7.792
10 0.375 0.213 7.203 7.791
11 0.375 0.213 7.203 7.791
12 0.375 0.214 7.202 7.791
13 0.375 0.213 7.204 7.791
14 0.375 0.213 7.202 7.791
15 0.375 0.213 7.202 7.790
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 0.365 0.273 7.197 7.836
26 0.366 0.273 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 7.837
32 0.365 0.273 7.195 7.834
33 0.366 0.276 7.195 7.838
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.191 7.832
36 0.366 0.274 7.198 7.838
37 0.365 0.273 7.199 7.838
38 0.365 0.273 7.198 7.837
39 0.366 0.274 7.198 7.838
40 0.366 0.274 7.199 7.839
41 0.365 0.272 7.199 7.836
42 0.367 0.276 7.197 7.839
43 0.367 0.276 7.199 7.841
44 0.366 0.273 7.199 7.838
45 0.365 0.273 7.200 7.838
46 0.366 0.274 7.198 7.837
47 0.367 0.275 7.199 7.840
48 0.366 0.274 7.199 7.839
49 0.371 0.227 7.212 7.810
50 0.374 0.213 7.210 7.798
51 0.352 0.226 7.181 7.760
52 0.376 0.216 7.206 7.798
53 0.377 0.217 7.217 7.811
54 0.376 0.216 7.201 7.794
55 0.377 0.217 7.210 7.804
56 0.376 0.217 7.200 7.794
57 0.374 0.213 7.207 7.794
58 0.375 0.214 7.206 7.795
59 0.376 0.216 7.201 7.793
60 0.377 0.218 7.205 7.800
61 0.377 0.217 7.199 7.793
62 0.378 0.218 7.208 7.805
63 0.377 0.218 7.199 7.794
64 0.377 0.217 7.200 7.794
65 1.167 0.638 0.360 2.164
66 1.107 0.584 0.323 2.014
67 1.140 0.716 0.340 2.196
68 1.172 0.627 0.351 2.150
69 0.148 0.641 0.000 0.789
70 0.147 0.639 0.000 0.786
71 0.155 0.625 0.000 0.780
72 0.155 0.621 0.000 0.776
73 0.521 0.697 0.107 1.325
--------------------------------------------------
tot 29.40 21.43 462.31 513.14
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): 4740.188
User time (sec): 4410.217
System time (sec): 329.971
Elapsed time (sec): 4744.676
Maximum memory used (kb): 211872.
Average memory used (kb): N/A
Minor page faults: 479743
Major page faults: 5
Voluntary context switches: 3045