iterations/neb0_image01_iter45_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 2024.09.21 09:19:37
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.664 0.665 1.000- 3 2.77 2 2.77 10 2.77 11 2.77 7 2.77 5 2.77 17 2.80 18 2.80
19 2.80
2 0.414 0.915 1.000- 3 2.77 1 2.77 15 2.77 4 2.77 11 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 2.79 25 2.80
19 2.80
4 0.164 0.915 1.000- 12 2.77 2 2.77 3 2.77 6 2.77 9 2.77 8 2.77 32 2.80 26 2.80
23 2.80
5 0.914 0.415 0.000- 8 2.77 16 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.79 24 2.80
20 2.81
6 0.914 0.165 1.000- 7 2.77 13 2.77 5 2.77 9 2.77 4 2.77 8 2.77 32 2.79 29 2.80
24 2.82
7 0.664 0.415 1.000- 6 2.77 5 2.77 13 2.77 1 2.77 14 2.77 3 2.77 25 2.80 18 2.80
29 2.80
8 0.164 0.165 0.000- 16 2.77 5 2.77 15 2.77 6 2.77 4 2.77 2 2.77 23 2.79 24 2.80
22 2.81
9 0.914 0.915 1.000- 13 2.77 11 2.77 6 2.77 4 2.77 12 2.77 10 2.77 32 2.80 30 2.80
28 2.80
10 0.914 0.665 1.000- 11 2.77 1 2.77 5 2.77 16 2.77 9 2.77 12 2.77 28 2.79 17 2.79
20 2.81
11 0.664 0.915 1.000- 10 2.77 9 2.77 1 2.77 15 2.77 2 2.77 13 2.77 30 2.80 21 2.80
17 2.80
12 0.164 0.665 1.000- 4 2.77 9 2.77 3 2.77 14 2.77 10 2.77 16 2.77 28 2.79 26 2.79
27 2.80
13 0.664 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 2.80
14 0.414 0.415 1.000- 7 2.77 13 2.77 15 2.77 12 2.77 16 2.77 3 2.77 25 2.79 31 2.80
27 2.80
15 0.414 0.165 0.000- 8 2.77 2 2.77 11 2.77 16 2.77 14 2.77 13 2.77 31 2.79 21 2.79
22 2.81
16 0.164 0.415 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.80 20 2.80
22 2.81
17 0.748 0.748 0.079- 40 2.76 38 2.77 18 2.77 19 2.77 28 2.77 36 2.77 21 2.77 20 2.78
30 2.78 10 2.79 1 2.80 11 2.80
18 0.748 0.498 0.079- 36 2.77 41 2.77 17 2.77 29 2.77 19 2.77 44 2.77 25 2.77 24 2.77
20 2.77 5 2.79 1 2.80 7 2.80
19 0.498 0.748 0.079- 45 2.76 38 2.76 17 2.77 21 2.77 26 2.77 18 2.77 41 2.77 25 2.77
23 2.77 1 2.80 3 2.80 2 2.81
20 0.998 0.498 0.079- 24 2.76 36 2.76 34 2.76 22 2.76 27 2.77 28 2.77 18 2.77 17 2.78
35 2.79 16 2.80 5 2.81 10 2.81
21 0.497 0.998 0.079- 23 2.77 38 2.77 19 2.77 39 2.77 37 2.77 31 2.77 30 2.77 17 2.77
22 2.78 15 2.79 2 2.80 11 2.80
22 0.247 0.249 0.080- 33 2.76 24 2.76 20 2.76 39 2.76 27 2.76 31 2.76 23 2.77 21 2.78
35 2.78 16 2.81 8 2.81 15 2.81
23 0.248 0.998 0.079- 21 2.77 45 2.77 39 2.77 46 2.77 24 2.77 32 2.77 19 2.77 26 2.77
22 2.77 8 2.79 2 2.80 4 2.80
24 0.998 0.249 0.079- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78
8 2.80 35 2.80 5 2.80 6 2.82
25 0.498 0.498 0.079- 43 2.76 42 2.77 29 2.77 18 2.77 19 2.77 41 2.77 31 2.77 26 2.77
27 2.77 14 2.79 3 2.80 7 2.80
26 0.248 0.748 0.079- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 25 2.77 28 2.77 32 2.78
27 2.78 3 2.79 12 2.79 4 2.80
27 0.248 0.498 0.079- 43 2.76 22 2.76 20 2.77 31 2.77 34 2.77 28 2.77 25 2.77 26 2.78
33 2.78 16 2.80 14 2.80 12 2.80
28 0.998 0.748 0.079- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.78 34 2.78
32 2.78 10 2.79 12 2.79 9 2.80
29 0.748 0.248 0.079- 42 2.75 44 2.77 32 2.77 48 2.77 18 2.77 25 2.77 30 2.77 31 2.78
24 2.78 6 2.80 13 2.80 7 2.80
30 0.747 0.998 0.079- 40 2.76 37 2.77 48 2.77 29 2.77 21 2.77 31 2.77 32 2.78 17 2.78
28 2.78 13 2.80 9 2.80 11 2.80
31 0.497 0.248 0.079- 42 2.76 22 2.76 27 2.77 37 2.77 21 2.77 25 2.77 30 2.77 29 2.78
33 2.78 15 2.79 14 2.80 13 2.80
32 0.998 0.999 0.079- 47 2.76 29 2.77 48 2.77 23 2.77 46 2.77 30 2.78 26 2.78 24 2.78
28 2.78 6 2.79 4 2.80 9 2.80
33 0.330 0.332 0.157- 49 2.74 35 2.74 22 2.76 34 2.76 39 2.78 27 2.78 37 2.78 31 2.78
43 2.78 42 2.79 50 2.81 51 2.85
34 0.081 0.581 0.157- 35 2.76 20 2.76 33 2.76 27 2.77 40 2.78 43 2.78 36 2.78 53 2.78
28 2.78 47 2.78 55 2.80 51 2.84
35 0.082 0.332 0.158- 33 2.74 34 2.76 36 2.77 39 2.77 46 2.78 44 2.78 22 2.78 58 2.78
57 2.79 20 2.79 24 2.80 51 2.80
36 0.831 0.581 0.157- 20 2.76 18 2.77 41 2.77 44 2.77 38 2.77 17 2.77 35 2.77 34 2.78
40 2.78 55 2.79 64 2.80 58 2.81
37 0.581 0.081 0.157- 42 2.76 30 2.77 31 2.77 21 2.77 40 2.77 38 2.77 39 2.77 48 2.77
33 2.78 50 2.80 56 2.81 52 2.81
38 0.581 0.831 0.157- 19 2.76 17 2.77 21 2.77 39 2.77 36 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.331 0.081 0.157- 22 2.76 45 2.76 46 2.77 38 2.77 23 2.77 21 2.77 37 2.77 35 2.77
33 2.78 50 2.79 61 2.80 57 2.80
40 0.831 0.832 0.156- 30 2.76 28 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78
36 2.78 55 2.79 54 2.81 56 2.81
41 0.582 0.581 0.157- 43 2.77 36 2.77 18 2.77 19 2.77 42 2.77 25 2.77 44 2.77 38 2.78
45 2.78 60 2.80 62 2.80 64 2.80
42 0.582 0.330 0.156- 29 2.75 49 2.75 31 2.76 48 2.76 37 2.76 25 2.77 41 2.77 44 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.331 0.582 0.156- 26 2.76 25 2.76 27 2.76 45 2.76 41 2.77 49 2.77 34 2.78 47 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.832 0.331 0.157- 24 2.75 46 2.76 29 2.77 48 2.77 36 2.77 18 2.77 41 2.77 42 2.77
35 2.78 58 2.80 60 2.80 59 2.81
45 0.331 0.832 0.157- 19 2.76 43 2.76 39 2.76 26 2.77 23 2.77 46 2.77 47 2.77 38 2.78
41 2.78 63 2.80 61 2.81 62 2.81
46 0.081 0.082 0.157- 24 2.76 44 2.76 39 2.77 47 2.77 23 2.77 45 2.77 48 2.77 32 2.77
35 2.78 57 2.80 59 2.80 63 2.81
47 0.080 0.833 0.156- 32 2.76 48 2.76 26 2.76 28 2.76 40 2.77 46 2.77 45 2.77 53 2.78
34 2.78 43 2.78 54 2.81 63 2.82
48 0.831 0.081 0.157- 47 2.76 42 2.76 44 2.77 40 2.77 29 2.77 46 2.77 30 2.77 32 2.77
37 2.77 59 2.80 54 2.80 52 2.80
49 0.416 0.414 0.233- 65 2.69 66 2.71 33 2.74 42 2.75 43 2.77 60 2.77 52 2.77 62 2.79
50 2.79 51 2.80 53 2.80
50 0.416 0.162 0.236- 56 2.76 61 2.76 57 2.77 52 2.78 49 2.79 39 2.79 37 2.80 33 2.81
51 2.81
51 0.162 0.416 0.238- 67 2.73 68 2.76 58 2.77 55 2.77 57 2.79 35 2.80 53 2.80 49 2.80
50 2.81 34 2.84 33 2.85
52 0.666 0.163 0.236- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.78 48 2.80 37 2.81
42 2.82
53 0.164 0.668 0.235- 63 2.74 54 2.75 62 2.77 47 2.78 34 2.78 43 2.79 55 2.80 51 2.80
49 2.80
54 0.914 0.915 0.236- 53 2.75 52 2.76 59 2.76 55 2.77 56 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.912 0.666 0.235- 56 2.74 64 2.76 54 2.77 51 2.77 36 2.79 58 2.79 40 2.79 34 2.80
53 2.80
56 0.665 0.914 0.236- 55 2.74 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.81
40 2.81
57 0.165 0.163 0.236- 63 2.75 61 2.77 59 2.77 50 2.77 35 2.79 58 2.79 51 2.79 46 2.80
39 2.80
58 0.913 0.414 0.236- 60 2.74 64 2.76 59 2.77 51 2.77 35 2.78 55 2.79 57 2.79 44 2.80
36 2.81
59 0.915 0.164 0.236- 54 2.76 58 2.77 60 2.77 52 2.77 57 2.77 63 2.77 48 2.80 46 2.80
44 2.81
60 0.666 0.414 0.236- 58 2.74 64 2.77 59 2.77 49 2.77 62 2.78 52 2.78 41 2.80 44 2.80
42 2.82
61 0.415 0.914 0.236- 62 2.75 50 2.76 57 2.77 64 2.77 63 2.77 56 2.77 39 2.80 38 2.80
45 2.81
62 0.416 0.665 0.236- 66 2.73 61 2.75 64 2.75 63 2.77 53 2.77 60 2.78 49 2.79 41 2.80
45 2.81 43 2.82
63 0.165 0.914 0.236- 53 2.74 57 2.75 61 2.77 59 2.77 62 2.77 54 2.78 45 2.80 46 2.81
47 2.82
64 0.664 0.664 0.236- 62 2.75 55 2.76 58 2.76 61 2.77 60 2.77 56 2.77 36 2.80 41 2.80
38 2.81
65 0.510 0.367 0.321- 69 0.98 66 1.57 49 2.69
66 0.420 0.529 0.315- 69 0.98 65 1.57 67 2.37 49 2.71 62 2.73
67 0.252 0.457 0.321- 70 0.99 68 1.56 66 2.37 51 2.73
68 0.093 0.565 0.320- 70 0.99 67 1.56 51 2.76
69 0.414 0.446 0.322- 66 0.98 65 0.98
70 0.160 0.464 0.318- 68 0.99 67 0.99
71 0.564 0.447 0.402-
72 0.305 0.574 0.412-
73 0.437 0.446 0.412-
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)
0.663895720 0.665116480 0.999903100
0.414141590 0.914875850 0.999784160
0.414146330 0.665197310 0.999954310
0.164048590 0.915106200 0.999688270
0.914187140 0.414904960 0.000123010
0.914009380 0.165132000 0.999879580
0.664202840 0.414937470 0.999776470
0.164041840 0.165237110 0.000148510
0.913899950 0.915224820 0.999751600
0.913895580 0.665030110 0.999977900
0.664077050 0.914989200 0.999769950
0.164041440 0.665153860 0.999946920
0.664310470 0.164880960 0.999850670
0.414153590 0.414922670 0.999900750
0.414030690 0.164875800 0.000072250
0.163980840 0.414906160 0.000054260
0.747585940 0.747918640 0.078900450
0.747697180 0.498153380 0.078913560
0.497695120 0.748096120 0.079100340
0.998108290 0.497792540 0.079417520
0.497474300 0.998068530 0.078910860
0.247458520 0.248690110 0.079610820
0.247796670 0.998303220 0.078804470
0.998407400 0.248744500 0.079404040
0.497748730 0.498029900 0.078751550
0.247674170 0.748250680 0.078792320
0.247526100 0.497949410 0.078983800
0.997612820 0.747808480 0.078749700
0.747824170 0.248218110 0.078940470
0.747413290 0.998388730 0.078879750
0.497003870 0.248277250 0.078921780
0.997535590 0.998735480 0.078703730
0.330070000 0.331577400 0.157172340
0.081326790 0.581157410 0.156937250
0.082268160 0.332106820 0.158307280
0.830912880 0.580969710 0.156753790
0.581075210 0.081421350 0.156681690
0.581378330 0.831124880 0.156643890
0.331226760 0.080648880 0.156843950
0.831147360 0.831676470 0.156333320
0.581524530 0.580503860 0.156772180
0.581949680 0.330302780 0.156193520
0.331411940 0.581882070 0.156175460
0.832035650 0.330714900 0.156633550
0.330781420 0.831510600 0.156567480
0.081177380 0.081732000 0.156666440
0.080229560 0.832510350 0.156007650
0.831328720 0.081411000 0.156727520
0.415802010 0.413588380 0.233489290
0.415579210 0.162127770 0.235840570
0.162117300 0.415915660 0.238171370
0.665632480 0.163080190 0.236191700
0.164027990 0.667590820 0.234517670
0.914484120 0.914656470 0.235890740
0.912220520 0.666282590 0.235323780
0.664708940 0.913930160 0.235883150
0.165094430 0.162710160 0.236252040
0.913175980 0.414164860 0.236180390
0.914891950 0.163836110 0.236021610
0.665803890 0.413876400 0.235900350
0.414978070 0.913592530 0.235964600
0.415579540 0.664930020 0.236133000
0.164960050 0.914302250 0.235791800
0.664472830 0.664080610 0.236032700
0.509848280 0.366567510 0.320778460
0.420361650 0.528978950 0.315056390
0.252126010 0.456940450 0.320954610
0.093232940 0.564977800 0.319543530
0.414301440 0.445934470 0.322202470
0.159730180 0.463617660 0.318051520
0.563528590 0.446999600 0.401739000
0.305475020 0.574400970 0.411830980
0.436561160 0.446070500 0.412255480
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)
0.66389572 0.66511648 0.99990310
0.41414159 0.91487585 0.99978416
0.41414633 0.66519731 0.99995431
0.16404859 0.91510620 0.99968827
0.91418714 0.41490496 0.00012301
0.91400938 0.16513200 0.99987958
0.66420284 0.41493747 0.99977647
0.16404184 0.16523711 0.00014851
0.91389995 0.91522482 0.99975160
0.91389558 0.66503011 0.99997790
0.66407705 0.91498920 0.99976995
0.16404144 0.66515386 0.99994692
0.66431047 0.16488096 0.99985067
0.41415359 0.41492267 0.99990075
0.41403069 0.16487580 0.00007225
0.16398084 0.41490616 0.00005426
0.74758594 0.74791864 0.07890045
0.74769718 0.49815338 0.07891356
0.49769512 0.74809612 0.07910034
0.99810829 0.49779254 0.07941752
0.49747430 0.99806853 0.07891086
0.24745852 0.24869011 0.07961082
0.24779667 0.99830322 0.07880447
0.99840740 0.24874450 0.07940404
0.49774873 0.49802990 0.07875155
0.24767417 0.74825068 0.07879232
0.24752610 0.49794941 0.07898380
0.99761282 0.74780848 0.07874970
0.74782417 0.24821811 0.07894047
0.74741329 0.99838873 0.07887975
0.49700387 0.24827725 0.07892178
0.99753559 0.99873548 0.07870373
0.33007000 0.33157740 0.15717234
0.08132679 0.58115741 0.15693725
0.08226816 0.33210682 0.15830728
0.83091288 0.58096971 0.15675379
0.58107521 0.08142135 0.15668169
0.58137833 0.83112488 0.15664389
0.33122676 0.08064888 0.15684395
0.83114736 0.83167647 0.15633332
0.58152453 0.58050386 0.15677218
0.58194968 0.33030278 0.15619352
0.33141194 0.58188207 0.15617546
0.83203565 0.33071490 0.15663355
0.33078142 0.83151060 0.15656748
0.08117738 0.08173200 0.15666644
0.08022956 0.83251035 0.15600765
0.83132872 0.08141100 0.15672752
0.41580201 0.41358838 0.23348929
0.41557921 0.16212777 0.23584057
0.16211730 0.41591566 0.23817137
0.66563248 0.16308019 0.23619170
0.16402799 0.66759082 0.23451767
0.91448412 0.91465647 0.23589074
0.91222052 0.66628259 0.23532378
0.66470894 0.91393016 0.23588315
0.16509443 0.16271016 0.23625204
0.91317598 0.41416486 0.23618039
0.91489195 0.16383611 0.23602161
0.66580389 0.41387640 0.23590035
0.41497807 0.91359253 0.23596460
0.41557954 0.66493002 0.23613300
0.16496005 0.91430225 0.23579180
0.66447283 0.66408061 0.23603270
0.50984828 0.36656751 0.32077846
0.42036165 0.52897895 0.31505639
0.25212601 0.45694045 0.32095461
0.09323294 0.56497780 0.31954353
0.41430144 0.44593447 0.32220247
0.15973018 0.46361766 0.31805152
0.56352859 0.44699960 0.40173900
0.30547502 0.57440097 0.41183098
0.43656116 0.44607050 0.41225548
position of ions in cartesian coordinates (Angst):
11.04758497 6.38614036 29.04959555
9.66311450 8.78421414 29.04614006
8.27908663 6.38691645 29.05108333
6.89163544 8.78642586 29.04335422
12.43550585 3.98372524 0.00357374
11.04893120 1.58552097 29.04891224
9.66413522 3.98403739 29.04591664
2.73469902 1.58653019 0.00431457
15.20581978 8.78756479 29.04519411
13.81882954 6.38531107 29.05176867
12.43475221 8.78530248 29.04572722
5.50595795 6.38649926 29.05086863
8.27915282 1.58311061 29.04807233
6.89178224 3.98389529 29.04952728
5.50429741 1.58306106 0.00209904
4.11805054 3.98373676 0.00157638
12.43445965 7.18116835 2.29224828
11.05113180 4.78303801 2.29262916
9.66492906 7.18287243 2.29805557
13.82541435 4.77957339 2.30727041
11.04819033 9.58299172 2.29255072
4.12214889 2.38780724 2.31288624
8.28134050 9.58524510 2.28945983
12.44814527 2.38832947 2.30687878
8.27929392 4.78185241 2.28792238
6.89382867 7.18435644 2.28910684
5.50465454 4.78107958 2.29466980
15.20587191 7.18011064 2.28786863
9.66703613 2.38327532 2.29341096
13.82101384 9.58606613 2.29164690
6.88654447 2.38384315 2.29286797
16.59601687 9.58939546 2.28653309
5.49753560 3.18365261 4.56623538
4.12327883 5.58000426 4.55940545
2.75311629 3.18873585 4.59920812
12.43282407 5.57820205 4.55407549
6.89367769 0.78177009 4.55198081
11.05298216 7.98007612 4.55088263
4.11935086 0.77435319 4.55669486
13.82520404 7.98537223 4.54185982
9.66529805 5.57372917 4.55460976
8.28303454 3.17141430 4.53779830
6.89996490 5.58696211 4.53727361
11.05799716 3.17537128 4.55058223
8.27677759 7.98377963 4.54866274
1.35308270 0.78475281 4.55153776
5.50447633 7.99337876 4.53239832
9.66815587 0.78167071 4.55331228
6.90266154 3.97108405 6.78342675
5.50623213 1.55667575 6.85173711
4.10298578 3.99342952 6.91945247
8.28382733 1.56582045 6.86193828
5.51931799 6.40989783 6.81330367
15.20914580 8.78210776 6.85319467
13.80720138 6.39733681 6.83672311
12.43588718 8.77513406 6.85297416
2.73236096 1.56226759 6.86369130
12.42019251 3.97661914 6.86160970
11.05153247 1.57307844 6.85699675
9.67600391 3.97384949 6.85347386
9.66527445 8.77189230 6.85534048
8.29349477 6.38435006 6.86023290
6.89728405 8.77870670 6.85032022
11.04824104 6.37619442 6.85731895
7.68468527 3.51961144 9.31938757
7.59287563 5.07901085 9.15314765
5.32832217 4.38733055 9.32450516
4.16559026 5.42465514 9.28350988
7.06533379 4.28165622 9.36075850
4.34095365 4.45144202 9.24016339
8.72570472 4.29188311 11.67148643
6.57093377 5.51513205 11.96468278
7.31287915 4.28296232 11.97701553
--------------------------------------------------------------------------------------------------------
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 4695 (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) : 0.4217995E+04 (-0.2538159E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14408.177205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010549 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64167616
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400921.76025932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.36524000
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00188573
eigenvalues EBANDS = 2462.82286810
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4217.99516659 eV
energy without entropy = 4217.99705231 energy(sigma->0) = 4217.99579516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4323273E+04 (-0.3927883E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14408.177205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010549 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64167616
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400921.76025932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.36524000
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00422074
eigenvalues EBANDS = -1860.44821600
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.27825252 eV
energy without entropy = -105.27403178 energy(sigma->0) = -105.27684561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10200
total energy-change (2. order) :-0.3219784E+03 (-0.3007839E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14408.177205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010549 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64167616
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400921.76025932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.36524000
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01115897
eigenvalues EBANDS = -2182.44199623
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.25665305 eV
energy without entropy = -427.26781202 energy(sigma->0) = -427.26037270
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10872
total energy-change (2. order) :-0.8527099E+01 (-0.8430476E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14408.177205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010549 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64167616
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400921.76025932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.36524000
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01228541
eigenvalues EBANDS = -2190.97022143
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.78375181 eV
energy without entropy = -435.79603722 energy(sigma->0) = -435.78784695
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11272
total energy-change (2. order) :-0.2739184E+00 (-0.2732599E+00)
number of electron 674.0000008 magnetization 69.8752496
augmentation part 188.3712417 magnetization 53.6271567
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14408.177205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010549 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99731E+01 rms(broyden)= 0.99727E+01
rms(prec ) = 0.10048E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64167616
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400921.76025932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.36524000
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01246215
eigenvalues EBANDS = -2191.24431656
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.05767019 eV
energy without entropy = -436.07013234 energy(sigma->0) = -436.06182424
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9702
total energy-change (2. order) : 0.4754785E+02 (-0.1104146E+02)
number of electron 674.0000009 magnetization 67.0352367
augmentation part 199.3741085 magnetization 50.4588378
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.766759 electrons x Angstroem
Tr[quadrupol] -14395.553761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017200 eV
added-field ion interaction 36.413113 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71714E+01 rms(broyden)= 0.71708E+01
rms(prec ) = 0.76493E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9235
0.9235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.04813872
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400070.98858398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90077803
PAW double counting = 52092.11086682 -50383.90769291
entropy T*S EENTRO = 0.01903870
eigenvalues EBANDS = -2945.76796703
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.50981798 eV
energy without entropy = -388.52885668 energy(sigma->0) = -388.51616421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11227
total energy-change (2. order) :-0.3827811E+03 (-0.4062751E+02)
number of electron 674.0000008 magnetization 65.4331020
augmentation part 182.2722032 magnetization 47.8838024
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -6.189986 electrons x Angstroem
Tr[quadrupol] -14407.949665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.120941 eV
added-field ion interaction -238.554576 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14470E+02 rms(broyden)= 0.14470E+02
rms(prec ) = 0.19337E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6222
1.0867 0.1578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1113.97670875
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400929.21759435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.05944910
PAW double counting = 56156.59612040 -54482.50795429
entropy T*S EENTRO = 0.01314089
eigenvalues EBANDS = -2152.28641076
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -771.29093658 eV
energy without entropy = -771.30407748 energy(sigma->0) = -771.29531688
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10085
total energy-change (2. order) : 0.2728971E+03 (-0.1127703E+02)
number of electron 674.0000008 magnetization 62.6952343
augmentation part 196.2514497 magnetization 50.1209039
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 2.550283 electrons x Angstroem
Tr[quadrupol] -14411.169596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.190274 eV
added-field ion interaction 98.284804 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91127E+01 rms(broyden)= 0.91124E+01
rms(prec ) = 0.10358E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6368
1.4154 0.3332 0.1617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1451.74675538
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400638.48810127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.29923367
PAW double counting = 58138.16071313 -56488.73315096
entropy T*S EENTRO = -0.00094676
eigenvalues EBANDS = -2483.45397337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.39386652 eV
energy without entropy = -498.39291976 energy(sigma->0) = -498.39355094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10203
total energy-change (2. order) : 0.8685973E+02 (-0.6751502E+01)
number of electron 674.0000009 magnetization 60.3727291
augmentation part 200.9667986 magnetization 48.2381753
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.124945 electrons x Angstroem
Tr[quadrupol] -14388.897022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000457 eV
added-field ion interaction -5.560786 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54691E+01 rms(broyden)= 0.54689E+01
rms(prec ) = 0.71204E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7071
1.7031 0.6095 0.3930 0.1229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.09098241
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400017.84363349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.60668711
PAW double counting = 60816.80283523 -59196.03699511
entropy T*S EENTRO = -0.00023468
eigenvalues EBANDS = -2889.22938008
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.53413493 eV
energy without entropy = -411.53390025 energy(sigma->0) = -411.53405670
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10301
total energy-change (2. order) : 0.1330756E+02 (-0.4162683E+01)
number of electron 674.0000009 magnetization 58.6991028
augmentation part 200.0035042 magnetization 44.0496869
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -2.284898 electrons x Angstroem
Tr[quadrupol] -14412.287789
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.152734 eV
added-field ion interaction -88.057203 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44857E+01 rms(broyden)= 0.44851E+01
rms(prec ) = 0.64364E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6913
1.8524 0.6609 0.4081 0.4081 0.1271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1265.44228755
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400622.12139893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.11318572
PAW double counting = 61283.47587717 -59655.60972913
entropy T*S EENTRO = -0.02398055
eigenvalues EBANDS = -2196.57842049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.22657500 eV
energy without entropy = -398.20259444 energy(sigma->0) = -398.21858148
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10322
total energy-change (2. order) : 0.6124617E+01 (-0.2496103E+01)
number of electron 674.0000008 magnetization 56.9096266
augmentation part 199.3407073 magnetization 41.0572585
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.573478 electrons x Angstroem
Tr[quadrupol] -14425.839238
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009621 eV
added-field ion interaction -23.812170 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46866E+01 rms(broyden)= 0.46863E+01
rms(prec ) = 0.59633E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6781
2.1567 0.7420 0.4222 0.4222 0.1298 0.1958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.83043416
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400868.17001180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92873656
PAW double counting = 61737.43225288 -60110.80690158
entropy T*S EENTRO = -0.00778137
eigenvalues EBANDS = -2010.38429017
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.10195765 eV
energy without entropy = -392.09417628 energy(sigma->0) = -392.09936386
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9984
total energy-change (2. order) : 0.1554955E+02 (-0.7932292E+00)
number of electron 674.0000009 magnetization 55.9279635
augmentation part 200.4040991 magnetization 39.8732673
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.129739 electrons x Angstroem
Tr[quadrupol] -14417.920768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000492 eV
added-field ion interaction 5.774171 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29996E+01 rms(broyden)= 0.29988E+01
rms(prec ) = 0.38170E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6387
2.0792 0.6292 0.6292 0.3768 0.3768 0.1284 0.2516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.42590442
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400677.20807361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16331157
PAW double counting = 62502.02604091 -60884.79428518
entropy T*S EENTRO = 0.01004990
eigenvalues EBANDS = -2205.25095620
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.55240453 eV
energy without entropy = -376.56245443 energy(sigma->0) = -376.55575450
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10164
total energy-change (2. order) : 0.6426021E+00 (-0.3227431E+00)
number of electron 674.0000009 magnetization 55.3141312
augmentation part 200.8270896 magnetization 39.2982185
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.309620 electrons x Angstroem
Tr[quadrupol] -14413.093652
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002805 eV
added-field ion interaction 10.084787 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24728E+01 rms(broyden)= 0.24728E+01
rms(prec ) = 0.32118E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5972
2.0947 0.5697 0.4663 0.4663 0.4184 0.4184 0.1288 0.2146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.73420761
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400567.31216253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.70252360
PAW double counting = 62298.62713837 -60680.14066964
entropy T*S EENTRO = -0.00076218
eigenvalues EBANDS = -2318.59568127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.90980239 eV
energy without entropy = -375.90904020 energy(sigma->0) = -375.90954833
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10112
total energy-change (2. order) : 0.1503339E+01 (-0.1301317E+00)
number of electron 674.0000009 magnetization 53.9666078
augmentation part 200.9146490 magnetization 38.2118988
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.321667 electrons x Angstroem
Tr[quadrupol] -14410.158111
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003027 eV
added-field ion interaction 8.557722 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16814E+01 rms(broyden)= 0.16814E+01
rms(prec ) = 0.20565E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6160
2.1361 0.7066 0.7066 0.6212 0.4099 0.4099 0.1286 0.2293 0.1956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.20692054
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400511.30716244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.17130695
PAW double counting = 62308.61244699 -60690.26202461
entropy T*S EENTRO = -0.01300940
eigenvalues EBANDS = -2369.89054547
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.40646378 eV
energy without entropy = -374.39345437 energy(sigma->0) = -374.40212731
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10445
total energy-change (2. order) :-0.2303472E+01 (-0.1219088E+00)
number of electron 674.0000009 magnetization 52.2368967
augmentation part 201.0297324 magnetization 36.4210154
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.378252 electrons x Angstroem
Tr[quadrupol] -14405.136938
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004186 eV
added-field ion interaction 8.934572 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11870E+01 rms(broyden)= 0.11869E+01
rms(prec ) = 0.12705E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6206
2.1136 0.8575 0.8575 0.5448 0.5448 0.3649 0.3649 0.1287 0.2319 0.1975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.58261133
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400411.52399347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.27921841
PAW double counting = 62387.53958493 -60770.01244667
entropy T*S EENTRO = -0.00707064
eigenvalues EBANDS = -2468.64344320
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.70993566 eV
energy without entropy = -376.70286502 energy(sigma->0) = -376.70757878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10461
total energy-change (2. order) :-0.5052605E+01 (-0.1048783E+00)
number of electron 674.0000009 magnetization 49.4921514
augmentation part 201.0266228 magnetization 34.0561438
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.464966 electrons x Angstroem
Tr[quadrupol] -14403.491328
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006325 eV
added-field ion interaction 26.242906 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13198E+01 rms(broyden)= 0.13198E+01
rms(prec ) = 0.15786E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6454
1.9592 1.0763 1.0763 0.6754 0.6754 0.3647 0.3647 0.3552 0.1287 0.2377
0.1856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.88880684
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400376.26739405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.32597174
PAW double counting = 62337.86680923 -60719.12810769
entropy T*S EENTRO = -0.01266905
eigenvalues EBANDS = -2524.51156134
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.76254066 eV
energy without entropy = -381.74987160 energy(sigma->0) = -381.75831764
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11236
total energy-change (2. order) :-0.5158477E+01 (-0.1806193E+00)
number of electron 674.0000009 magnetization 47.0457436
augmentation part 200.6560855 magnetization 32.1200281
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.554387 electrons x Angstroem
Tr[quadrupol] -14404.060238
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008991 eV
added-field ion interaction 36.252135 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99980E+00 rms(broyden)= 0.99977E+00
rms(prec ) = 0.11223E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6658
1.7645 1.7645 0.9754 0.6987 0.6987 0.5745 0.3659 0.3659 0.1287 0.2459
0.2240 0.1832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.89536892
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400398.82819629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.27074859
PAW double counting = 62196.61686350 -60574.74140312
entropy T*S EENTRO = -0.00378889
eigenvalues EBANDS = -2517.20621425
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.92101787 eV
energy without entropy = -386.91722898 energy(sigma->0) = -386.91975491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10745
total energy-change (2. order) :-0.3844925E+01 (-0.1005104E+00)
number of electron 674.0000009 magnetization 44.7545308
augmentation part 200.4896683 magnetization 30.2692157
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.649381 electrons x Angstroem
Tr[quadrupol] -14404.290714
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012337 eV
added-field ion interaction 46.338924 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68770E+00 rms(broyden)= 0.68768E+00
rms(prec ) = 0.73438E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6712
1.9458 1.9458 0.8598 0.6756 0.6756 0.7194 0.3769 0.3769 0.3673 0.1287
0.2359 0.2359 0.1825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.97881298
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400404.55496112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.62432314
PAW double counting = 62170.48136145 -60547.56499735
entropy T*S EENTRO = -0.00886745
eigenvalues EBANDS = -2523.79721849
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.76594317 eV
energy without entropy = -390.75707572 energy(sigma->0) = -390.76298735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10568
total energy-change (2. order) :-0.3357985E+01 (-0.5622663E-01)
number of electron 674.0000009 magnetization 41.4986221
augmentation part 200.4817174 magnetization 27.6716209
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.706065 electrons x Angstroem
Tr[quadrupol] -14403.496583
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014585 eV
added-field ion interaction 48.277194 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66634E+00 rms(broyden)= 0.66633E+00
rms(prec ) = 0.75168E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7112
2.1220 2.1220 0.8986 0.8986 0.7123 0.7123 0.6428 0.3792 0.3792 0.1287
0.3149 0.2394 0.2248 0.1828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.91483494
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400390.06711952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.22967954
PAW double counting = 62203.47850656 -60580.86229624
entropy T*S EENTRO = -0.01284897
eigenvalues EBANDS = -2540.88028847
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.12392848 eV
energy without entropy = -394.11107951 energy(sigma->0) = -394.11964549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11543
total energy-change (2. order) :-0.3690578E+01 (-0.1064425E+00)
number of electron 674.0000009 magnetization 38.0395037
augmentation part 200.4874175 magnetization 25.3439080
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.704615 electrons x Angstroem
Tr[quadrupol] -14403.055960
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014525 eV
added-field ion interaction 48.178049 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75884E+00 rms(broyden)= 0.75883E+00
rms(prec ) = 0.90770E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7321
2.2899 2.2899 1.0758 1.0758 0.7047 0.7047 0.6201 0.3731 0.3731 0.4011
0.1287 0.3036 0.2338 0.2251 0.1825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.81575006
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400380.37986957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.76097543
PAW double counting = 62208.93180355 -60586.62971794
entropy T*S EENTRO = -0.01554182
eigenvalues EBANDS = -2551.37351035
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.81450697 eV
energy without entropy = -397.79896516 energy(sigma->0) = -397.80932637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11955
total energy-change (2. order) :-0.2968368E+01 (-0.1147691E+00)
number of electron 674.0000009 magnetization 35.0960485
augmentation part 200.4256227 magnetization 23.7311953
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.677733 electrons x Angstroem
Tr[quadrupol] -14403.308586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013438 eV
added-field ion interaction 42.295796 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75466E+00 rms(broyden)= 0.75465E+00
rms(prec ) = 0.90375E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7508
2.4777 2.4777 1.2182 1.2182 0.6804 0.6804 0.5938 0.5938 0.3734 0.3734
0.1287 0.3274 0.1827 0.2343 0.2343 0.2187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.93458350
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400389.96606814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.76813545
PAW double counting = 62177.30281943 -60554.95210769
entropy T*S EENTRO = -0.01675388
eigenvalues EBANDS = -2536.92908735
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.78287501 eV
energy without entropy = -400.76612114 energy(sigma->0) = -400.77729039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11610
total energy-change (2. order) :-0.2432225E+01 (-0.7699416E-01)
number of electron 674.0000009 magnetization 29.1446718
augmentation part 200.3179710 magnetization 18.9026406
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.597968 electrons x Angstroem
Tr[quadrupol] -14404.180294
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010461 eV
added-field ion interaction 35.533767 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66762E+00 rms(broyden)= 0.66761E+00
rms(prec ) = 0.79876E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8311
3.7571 2.4418 1.3870 1.3870 0.6830 0.6830 0.6809 0.6809 0.3752 0.3752
0.4130 0.1287 0.2958 0.2384 0.2244 0.1827 0.1951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.17553172
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400410.70812767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.95367526
PAW double counting = 62113.61372116 -60490.88831677
entropy T*S EENTRO = -0.01813135
eigenvalues EBANDS = -2510.41905625
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.21510024 eV
energy without entropy = -403.19696889 energy(sigma->0) = -403.20905646
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13012
total energy-change (2. order) :-0.4269360E+01 (-0.2181025E+00)
number of electron 674.0000009 magnetization 26.1603172
augmentation part 200.0793910 magnetization 18.3848452
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.350559 electrons x Angstroem
Tr[quadrupol] -14406.460599
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003595 eV
added-field ion interaction 16.647948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63518E+00 rms(broyden)= 0.63516E+00
rms(prec ) = 0.75802E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8480
4.3836 2.5203 1.4273 1.4273 0.6882 0.6882 0.6700 0.6700 0.5053 0.3753
0.3753 0.1287 0.2934 0.2796 0.2291 0.2291 0.1826 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.29657821
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400462.75791702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.73222187
PAW double counting = 61965.53029106 -60341.94697540
entropy T*S EENTRO = -0.02332439
eigenvalues EBANDS = -2441.39093797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.48445996 eV
energy without entropy = -407.46113557 energy(sigma->0) = -407.47668516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11676
total energy-change (2. order) :-0.1986706E+01 (-0.5334326E-01)
number of electron 674.0000009 magnetization 25.0125137
augmentation part 199.9801447 magnetization 18.6305619
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.175097 electrons x Angstroem
Tr[quadrupol] -14407.974397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000897 eV
added-field ion interaction 7.270438 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62677E+00 rms(broyden)= 0.62677E+00
rms(prec ) = 0.75423E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8041
4.3869 2.5221 1.4278 1.4278 0.6882 0.6882 0.6695 0.6695 0.5054 0.3753
0.3753 0.1287 0.2926 0.2795 0.2290 0.2290 0.1826 0.1910 0.0088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.92176659
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400492.25042701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.13153535
PAW double counting = 61885.84350610 -60261.89447256
entropy T*S EENTRO = -0.02241533
eigenvalues EBANDS = -2403.27626320
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.47116641 eV
energy without entropy = -409.44875108 energy(sigma->0) = -409.46369464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10667
total energy-change (2. order) :-0.5169804E+00 (-0.9218868E-02)
number of electron 674.0000009 magnetization 24.1665708
augmentation part 199.9581611 magnetization 18.3091465
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.134839 electrons x Angstroem
Tr[quadrupol] -14409.037746
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000532 eV
added-field ion interaction 10.828869 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58695E+00 rms(broyden)= 0.58695E+00
rms(prec ) = 0.69584E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7812
4.3752 2.5155 1.4252 1.4252 0.6885 0.6885 0.6718 0.6718 0.5162 0.3754
0.3754 0.2131 0.1287 0.2900 0.2900 0.2291 0.2291 0.1825 0.1921 0.1403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.48056290
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400504.48138216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.68631179
PAW double counting = 61856.93739200 -60232.90529515
entropy T*S EENTRO = -0.02336760
eigenvalues EBANDS = -2394.75797223
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.98814679 eV
energy without entropy = -409.96477919 energy(sigma->0) = -409.98035759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10674
total energy-change (2. order) :-0.4682249E+00 (-0.4365068E-02)
number of electron 674.0000009 magnetization 23.1895714
augmentation part 199.9455756 magnetization 17.7544885
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.115816 electrons x Angstroem
Tr[quadrupol] -14409.672649
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000392 eV
added-field ion interaction 11.720002 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57473E+00 rms(broyden)= 0.57473E+00
rms(prec ) = 0.67017E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7768
4.3552 2.5032 1.4194 1.4194 0.6409 0.6895 0.6895 0.6715 0.6715 0.5339
0.3756 0.3756 0.1287 0.2851 0.2851 0.2201 0.2201 0.2278 0.2278 0.1826
0.1904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.37183528
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400512.64127591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.25689052
PAW double counting = 61840.08224894 -60216.03803781
entropy T*S EENTRO = -0.02283850
eigenvalues EBANDS = -2387.54079788
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.45637170 eV
energy without entropy = -410.43353320 energy(sigma->0) = -410.44875886
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10951
total energy-change (2. order) :-0.5121812E+00 (-0.3948527E-02)
number of electron 674.0000009 magnetization 24.0219801
augmentation part 199.9341899 magnetization 19.0618314
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.007919 electrons x Angstroem
Tr[quadrupol] -14409.847697
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.446979 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62225E+00 rms(broyden)= 0.62225E+00
rms(prec ) = 0.74784E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7809
4.3260 2.4870 1.4119 1.4119 1.1642 0.6910 0.6910 0.6661 0.6661 0.4993
0.3747 0.3747 0.3716 0.3716 0.1287 0.2960 0.2630 0.2292 0.2292 0.1826
0.1904 0.1527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.09920223
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400520.48334762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.84846940
PAW double counting = 61822.63697697 -60198.59422580
entropy T*S EENTRO = -0.01872643
eigenvalues EBANDS = -2368.53250529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.96855287 eV
energy without entropy = -410.94982644 energy(sigma->0) = -410.96231072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10306
total energy-change (2. order) : 0.5047650E+00 (-0.1445461E-02)
number of electron 674.0000009 magnetization 26.7940235
augmentation part 199.9484704 magnetization 21.4000858
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.069837 electrons x Angstroem
Tr[quadrupol] -14409.404538
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000143 eV
added-field ion interaction 6.025304 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62702E+00 rms(broyden)= 0.62702E+00
rms(prec ) = 0.75721E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8859
4.4886 3.0504 2.4892 1.4079 1.4079 0.7807 0.7807 0.6866 0.6866 0.6613
0.6613 0.5138 0.3749 0.3749 0.1287 0.3154 0.3154 0.2429 0.2429 0.2243
0.1827 0.1901 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.67738690
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400513.04410773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.33604461
PAW double counting = 61836.06767287 -60212.05830944
entropy T*S EENTRO = -0.02004435
eigenvalues EBANDS = -2381.49803441
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.46378789 eV
energy without entropy = -410.44374354 energy(sigma->0) = -410.45710644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13485
total energy-change (2. order) : 0.5599370E+00 (-0.1221544E-01)
number of electron 674.0000009 magnetization 30.4260749
augmentation part 199.9898753 magnetization 23.5891257
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.151790 electrons x Angstroem
Tr[quadrupol] -14408.044845
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000674 eV
added-field ion interaction 15.813216 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77295E+00 rms(broyden)= 0.77294E+00
rms(prec ) = 0.98934E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0201
5.9327 4.9109 2.5468 1.4298 1.4298 0.9583 0.9583 0.6852 0.6852 0.6519
0.6519 0.5916 0.3749 0.3749 0.1287 0.3215 0.3215 0.2782 0.2481 0.2360
0.2251 0.1827 0.1901 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.46476703
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400490.32610620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.17053219
PAW double counting = 61857.01389540 -60233.05563527
entropy T*S EENTRO = -0.02053062
eigenvalues EBANDS = -2414.22637707
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.90385088 eV
energy without entropy = -409.88332026 energy(sigma->0) = -409.89700734
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14147
total energy-change (2. order) : 0.1145326E+01 (-0.1260426E-01)
number of electron 674.0000009 magnetization 32.3504581
augmentation part 200.0028251 magnetization 23.6680551
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.162667 electrons x Angstroem
Tr[quadrupol] -14406.292833
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000774 eV
added-field ion interaction 11.122371 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86399E+00 rms(broyden)= 0.86398E+00
rms(prec ) = 0.11342E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0660
7.7325 4.9249 2.5737 1.4422 1.4422 0.9851 0.9851 0.6845 0.6845 0.6670
0.6670 0.5873 0.3749 0.3749 0.3312 0.3312 0.1287 0.2928 0.2528 0.2347
0.2255 0.1916 0.1828 0.1847 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.77382259
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400474.31682622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.75629051
PAW double counting = 61875.70128876 -60251.69019116
entropy T*S EENTRO = -0.02316516
eigenvalues EBANDS = -2426.03534741
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.75852442 eV
energy without entropy = -408.73535926 energy(sigma->0) = -408.75080270
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11465
total energy-change (2. order) : 0.4477542E+00 (-0.2695174E-02)
number of electron 674.0000009 magnetization 25.9599928
augmentation part 199.9917473 magnetization 16.4893875
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.190841 electrons x Angstroem
Tr[quadrupol] -14405.707930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001065 eV
added-field ion interaction 9.632368 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84418E+00 rms(broyden)= 0.84418E+00
rms(prec ) = 0.11036E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9829
5.5816 5.3967 2.5254 1.4350 1.4350 0.9990 0.9990 0.5865 0.6858 0.6858
0.6400 0.6400 0.6265 0.3748 0.3748 0.3456 0.3456 0.1287 0.2984 0.2497
0.2367 0.2251 0.1827 0.1896 0.1990 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.28352775
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400469.00437852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.31556342
PAW double counting = 61889.56836718 -60265.50050105
entropy T*S EENTRO = -0.01526904
eigenvalues EBANDS = -2430.03368358
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.31077017 eV
energy without entropy = -408.29550113 energy(sigma->0) = -408.30568049
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14924
total energy-change (2. order) :-0.1982057E+01 (-0.2828043E-01)
number of electron 674.0000009 magnetization 25.7288446
augmentation part 199.9779022 magnetization 19.4320662
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.022206 electrons x Angstroem
Tr[quadrupol] -14407.506730
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction -0.922066 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10649E+01 rms(broyden)= 0.10649E+01
rms(prec ) = 0.13960E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9890
6.4425 5.4017 2.5088 1.4388 1.4388 0.9793 0.9793 0.6857 0.6857 0.6466
0.6466 0.6382 0.4571 0.4571 0.3748 0.3748 0.3394 0.3394 0.1287 0.2982
0.2478 0.2376 0.2249 0.1827 0.1919 0.1885 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.73014450
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400493.92462043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.43019586
PAW double counting = 61821.53357421 -60197.49556679
entropy T*S EENTRO = -0.02334674
eigenvalues EBANDS = -2394.61881159
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.29282733 eV
energy without entropy = -410.26948059 energy(sigma->0) = -410.28504508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10452
total energy-change (2. order) : 0.1038151E+01 (-0.4472350E-03)
number of electron 674.0000009 magnetization 21.8818139
augmentation part 199.9761586 magnetization 15.6719717
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.029375 electrons x Angstroem
Tr[quadrupol] -14407.544683
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction -1.132080 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10636E+01 rms(broyden)= 0.10636E+01
rms(prec ) = 0.13972E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9280
5.5132 3.8185 2.5192 2.0014 1.4419 1.4419 0.9982 0.9982 0.6855 0.6855
0.6453 0.6453 0.6325 0.3749 0.3749 0.3404 0.3404 0.1287 0.3341 0.3341
0.2965 0.2471 0.2379 0.2249 0.1680 0.1905 0.1827 0.1841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.52012054
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400494.82751560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.46206443
PAW double counting = 61818.93398959 -60194.89986625
entropy T*S EENTRO = -0.02133499
eigenvalues EBANDS = -2393.49773819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.25467681 eV
energy without entropy = -409.23334182 energy(sigma->0) = -409.24756515
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13848
total energy-change (2. order) :-0.4126485E+00 (-0.5489988E-02)
number of electron 674.0000009 magnetization 6.9930997
augmentation part 199.9348816 magnetization 2.2226782
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.110788 electrons x Angstroem
Tr[quadrupol] -14408.943080
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000359 eV
added-field ion interaction -3.939074 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10450E+01 rms(broyden)= 0.10450E+01
rms(prec ) = 0.13739E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1001
7.6909 4.5067 4.5067 2.3734 1.4223 1.4223 0.9434 0.9434 0.6844 0.6844
0.7137 0.6480 0.6480 0.6010 0.6010 0.3748 0.3748 0.3429 0.3429 0.1287
0.2987 0.2473 0.2382 0.2249 0.2264 0.1827 0.1902 0.1678 0.1746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.71279284
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400513.87484595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.93172013
PAW double counting = 61774.19577984 -60149.93689119
entropy T*S EENTRO = 0.00202651
eigenvalues EBANDS = -2371.77351113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.66732529 eV
energy without entropy = -409.66935180 energy(sigma->0) = -409.66800079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17523
total energy-change (2. order) :-0.1872022E+01 (-0.8520805E-01)
number of electron 674.0000009 magnetization 5.6349211
augmentation part 199.9037723 magnetization 4.7958109
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.401768 electrons x Angstroem
Tr[quadrupol] -14414.410045
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004722 eV
added-field ion interaction -11.887477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77366E+00 rms(broyden)= 0.77364E+00
rms(prec ) = 0.10085E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1268
10.2188 3.9432 3.9432 2.2381 1.4717 1.4717 0.7877 0.7877 0.8033 0.8033
0.6892 0.6892 0.7147 0.6553 0.6553 0.3748 0.3748 0.4339 0.3663 0.1287
0.2999 0.2999 0.2428 0.2428 0.2259 0.2259 0.1827 0.1903 0.1678 0.1760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.76002604
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400579.96152583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.82070834
PAW double counting = 61651.13354836 -60026.79601988
entropy T*S EENTRO = 0.00359339
eigenvalues EBANDS = -2297.57528136
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.53934727 eV
energy without entropy = -411.54294066 energy(sigma->0) = -411.54054507
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16068
total energy-change (2. order) :-0.1539981E+01 (-0.2414946E-01)
number of electron 674.0000009 magnetization 7.7080194
augmentation part 199.8987458 magnetization 7.1044169
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.490285 electrons x Angstroem
Tr[quadrupol] -14415.997117
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007032 eV
added-field ion interaction -13.043696 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59951E+00 rms(broyden)= 0.59950E+00
rms(prec ) = 0.77184E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1227
10.7560 3.7124 3.7124 2.1875 1.5271 1.5271 0.9792 0.9792 0.8928 0.8928
0.6873 0.6873 0.6205 0.6205 0.6253 0.5332 0.3748 0.3748 0.3939 0.1287
0.3266 0.3266 0.2918 0.2445 0.2399 0.2246 0.2192 0.1903 0.1827 0.1678
0.1757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.60149750
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400598.92503131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.23146103
PAW double counting = 61679.30969723 -60055.45455328
entropy T*S EENTRO = 0.00269593
eigenvalues EBANDS = -2276.92069876
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.07932799 eV
energy without entropy = -413.08202392 energy(sigma->0) = -413.08022663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15516
total energy-change (2. order) :-0.6821184E+00 (-0.1277733E-01)
number of electron 674.0000009 magnetization 7.5801462
augmentation part 199.8913514 magnetization 6.4969953
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.490870 electrons x Angstroem
Tr[quadrupol] -14416.364114
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007049 eV
added-field ion interaction -11.594690 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47183E+00 rms(broyden)= 0.47182E+00
rms(prec ) = 0.57340E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1642
12.3179 3.7356 3.7356 2.1099 1.6042 1.6042 1.1028 1.1028 0.9990 0.9990
0.6863 0.6863 0.6270 0.6270 0.5598 0.5598 0.5088 0.3748 0.3748 0.3526
0.1287 0.3189 0.2956 0.2453 0.2404 0.2252 0.2283 0.1678 0.1827 0.1760
0.1895 0.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.05048668
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400601.85530374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.47422116
PAW double counting = 61717.70297447 -60094.18378223
entropy T*S EENTRO = 0.00709483
eigenvalues EBANDS = -2275.03274118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.76144635 eV
energy without entropy = -413.76854118 energy(sigma->0) = -413.76381129
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15795
total energy-change (2. order) :-0.1099056E+01 (-0.1595446E-01)
number of electron 674.0000009 magnetization 4.6824023
augmentation part 199.9135112 magnetization 3.5938876
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.529944 electrons x Angstroem
Tr[quadrupol] -14417.719796
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008216 eV
added-field ion interaction -10.936469 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31358E+00 rms(broyden)= 0.31356E+00
rms(prec ) = 0.33331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2240
14.9412 3.6527 3.6527 1.9882 1.7138 1.7138 1.0955 1.0955 1.0795 1.0795
0.6860 0.6860 0.6478 0.6478 0.6014 0.5531 0.5531 0.3748 0.3748 0.3594
0.3594 0.1287 0.3000 0.2933 0.2446 0.2401 0.2246 0.2194 0.1903 0.1827
0.1755 0.1680 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.70754084
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400612.07700496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.26107744
PAW double counting = 61739.76179069 -60116.72377433
entropy T*S EENTRO = 0.00817437
eigenvalues EBANDS = -2264.87390980
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.86050208 eV
energy without entropy = -414.86867645 energy(sigma->0) = -414.86322687
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14951
total energy-change (2. order) :-0.8233508E+00 (-0.8582140E-02)
number of electron 674.0000009 magnetization 3.2695480
augmentation part 199.9551173 magnetization 2.7104580
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.601460 electrons x Angstroem
Tr[quadrupol] -14419.213603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010583 eV
added-field ion interaction -12.412354 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27873E+00 rms(broyden)= 0.27872E+00
rms(prec ) = 0.32458E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2406
16.0937 3.6602 3.6602 1.8986 1.8084 1.8084 1.0664 1.0664 1.1204 1.1204
0.6867 0.6867 0.6807 0.6807 0.6262 0.5821 0.5821 0.3748 0.3748 0.4377
0.3615 0.1287 0.3029 0.3029 0.2563 0.2441 0.2401 0.2240 0.2224 0.1827
0.1903 0.1757 0.1678 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.22928803
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400621.03358648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.34312042
PAW double counting = 61733.32182764 -60110.67609501
entropy T*S EENTRO = 0.00597207
eigenvalues EBANDS = -2253.94998322
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68385288 eV
energy without entropy = -415.68982495 energy(sigma->0) = -415.68584357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13203
total energy-change (2. order) :-0.1752942E+00 (-0.3287305E-02)
number of electron 674.0000009 magnetization 3.1643612
augmentation part 199.9929182 magnetization 2.8912329
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.635504 electrons x Angstroem
Tr[quadrupol] -14419.663480
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011815 eV
added-field ion interaction -13.114935 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25551E+00 rms(broyden)= 0.25550E+00
rms(prec ) = 0.30879E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2523
16.5218 3.7898 3.7898 1.9488 1.9488 1.7448 1.2125 1.2125 1.0575 1.0575
0.6876 0.6876 0.7362 0.7362 0.6552 0.6263 0.6263 0.5157 0.3748 0.3748
0.3914 0.3496 0.1287 0.3101 0.2902 0.2478 0.2464 0.2396 0.2246 0.2195
0.1903 0.1827 0.1755 0.1678 0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.52547490
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400618.17018502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.07804137
PAW double counting = 61732.64690985 -60110.22976200
entropy T*S EENTRO = 0.00412752
eigenvalues EBANDS = -2255.78935739
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.85914709 eV
energy without entropy = -415.86327462 energy(sigma->0) = -415.86052293
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13266
total energy-change (2. order) :-0.4026229E+00 (-0.4490089E-02)
number of electron 674.0000009 magnetization 2.8767915
augmentation part 200.0187891 magnetization 2.6102753
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.636687 electrons x Angstroem
Tr[quadrupol] -14418.547629
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011859 eV
added-field ion interaction -34.035320 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20923E+00 rms(broyden)= 0.20922E+00
rms(prec ) = 0.24825E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2852
17.7605 3.7960 3.7960 2.1945 2.1945 1.4586 1.3885 1.3885 1.0921 1.0921
0.6868 0.6868 0.7782 0.7782 0.6444 0.6444 0.6340 0.5196 0.5196 0.3748
0.3748 0.3612 0.3389 0.1287 0.3033 0.2920 0.2440 0.2407 0.2296 0.2250
0.2211 0.1827 0.1903 0.1756 0.1678 0.1628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.60504582
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400604.72073712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.59789518
PAW double counting = 61749.94540033 -60127.73059117
entropy T*S EENTRO = 0.00365151
eigenvalues EBANDS = -2248.03803823
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26177002 eV
energy without entropy = -416.26542153 energy(sigma->0) = -416.26298719
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13047
total energy-change (2. order) :-0.4270231E+00 (-0.3369690E-02)
number of electron 674.0000009 magnetization 1.8868260
augmentation part 200.0544436 magnetization 1.6446792
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.596106 electrons x Angstroem
Tr[quadrupol] -14417.508012
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010396 eV
added-field ion interaction -42.537306 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18628E+00 rms(broyden)= 0.18627E+00
rms(prec ) = 0.22085E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3038
19.2209 3.6492 3.6492 2.3028 2.3028 1.4833 1.4833 1.3984 1.1044 1.1044
0.8223 0.8223 0.6865 0.6865 0.6270 0.6270 0.5959 0.5959 0.5906 0.3748
0.3748 0.3816 0.3523 0.1287 0.3054 0.2932 0.2542 0.2414 0.2414 0.2240
0.2240 0.2150 0.1827 0.1903 0.1756 0.1678 0.1627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.10452350
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400584.21979319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.05493083
PAW double counting = 61774.45116687 -60152.48330747
entropy T*S EENTRO = 0.00375566
eigenvalues EBANDS = -2259.67567294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68879308 eV
energy without entropy = -416.69254873 energy(sigma->0) = -416.69004496
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11336
total energy-change (2. order) :-0.1380859E+00 (-0.9707241E-03)
number of electron 674.0000009 magnetization 0.9354803
augmentation part 200.0786372 magnetization 0.8731739
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.586911 electrons x Angstroem
Tr[quadrupol] -14417.149922
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010077 eV
added-field ion interaction -45.383448 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16356E+00 rms(broyden)= 0.16355E+00
rms(prec ) = 0.19674E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3097
20.2619 3.5321 3.5321 2.3422 2.3422 1.5532 1.5532 1.3995 1.1017 1.1017
0.8898 0.8898 0.6865 0.6865 0.6549 0.6549 0.6114 0.6114 0.5832 0.3748
0.3748 0.4056 0.3534 0.3243 0.1287 0.3023 0.2874 0.2429 0.2429 0.2363
0.2247 0.2191 0.1903 0.1827 0.1678 0.1757 0.1842 0.1626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.25869990
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400572.31455875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.82584239
PAW double counting = 61776.37001001 -60154.48817147
entropy T*S EENTRO = 0.00166073
eigenvalues EBANDS = -2268.55596544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82687897 eV
energy without entropy = -416.82853970 energy(sigma->0) = -416.82743255
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10769
total energy-change (2. order) :-0.2247633E-01 (-0.7238662E-03)
number of electron 674.0000009 magnetization 0.9401382
augmentation part 200.1019333 magnetization 1.0561715
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.580265 electrons x Angstroem
Tr[quadrupol] -14416.897548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009850 eV
added-field ion interaction -44.869547 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13587E+00 rms(broyden)= 0.13587E+00
rms(prec ) = 0.16291E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3129
20.7759 3.4916 3.4916 2.3996 2.3996 1.6077 1.6077 1.4295 1.0993 1.0993
1.0127 1.0127 0.6868 0.6868 0.7046 0.7046 0.6155 0.6155 0.5632 0.4890
0.3748 0.3748 0.3828 0.3565 0.1287 0.3073 0.2955 0.2805 0.2447 0.2401
0.2307 0.2246 0.2203 0.1903 0.1827 0.1756 0.1678 0.1626 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.77282813
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400560.00246717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.71624158
PAW double counting = 61774.63970791 -60152.80304060
entropy T*S EENTRO = 0.00263181
eigenvalues EBANDS = -2281.25086064
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84935531 eV
energy without entropy = -416.85198712 energy(sigma->0) = -416.85023258
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11263
total energy-change (2. order) :-0.1591541E+00 (-0.8736089E-03)
number of electron 674.0000009 magnetization 1.5002385
augmentation part 200.1295729 magnetization 1.5840336
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.533779 electrons x Angstroem
Tr[quadrupol] -14416.078656
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008335 eV
added-field ion interaction -41.274941 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10576E+00 rms(broyden)= 0.10575E+00
rms(prec ) = 0.12555E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3043
20.7746 3.5017 3.5017 2.5237 2.5237 1.5741 1.5741 1.4335 1.1079 1.1079
1.0995 1.0995 0.6870 0.6870 0.7523 0.7523 0.6127 0.6127 0.5317 0.5317
0.4983 0.3748 0.3748 0.3760 0.3538 0.1287 0.3062 0.2948 0.2680 0.2434
0.2412 0.2307 0.2248 0.2198 0.1903 0.1827 0.1755 0.1627 0.1677 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.36894874
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400535.12178691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44806893
PAW double counting = 61785.99283485 -60164.23738045
entropy T*S EENTRO = 0.00221274
eigenvalues EBANDS = -2309.53701099
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00850941 eV
energy without entropy = -417.01072215 energy(sigma->0) = -417.00924699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11379
total energy-change (2. order) :-0.1314316E+00 (-0.8296908E-03)
number of electron 674.0000009 magnetization 1.8954563
augmentation part 200.1453071 magnetization 1.8233377
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.496887 electrons x Angstroem
Tr[quadrupol] -14415.784973
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007223 eV
added-field ion interaction -25.079498 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75499E-01 rms(broyden)= 0.75497E-01
rms(prec ) = 0.82083E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2967
20.8028 3.4878 3.4878 2.6267 2.6267 1.5687 1.5687 1.4136 1.2328 1.2328
1.1095 1.1095 0.8087 0.8087 0.6868 0.6868 0.6238 0.6238 0.5862 0.5862
0.5096 0.3748 0.3748 0.3748 0.3527 0.1287 0.3165 0.3018 0.2896 0.2559
0.2445 0.2407 0.2308 0.2248 0.2197 0.1903 0.1827 0.1755 0.1627 0.1676
0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.56550474
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400510.80396410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23396886
PAW double counting = 61798.76225620 -60177.05863235
entropy T*S EENTRO = 0.00163259
eigenvalues EBANDS = -2349.91631068
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13994105 eV
energy without entropy = -417.14157365 energy(sigma->0) = -417.14048525
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11289
total energy-change (2. order) :-0.1107302E+00 (-0.7117668E-03)
number of electron 674.0000009 magnetization 1.6509074
augmentation part 200.1618097 magnetization 1.4509268
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.425552 electrons x Angstroem
Tr[quadrupol] -14414.463131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005298 eV
added-field ion interaction -25.288041 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66499E-01 rms(broyden)= 0.66496E-01
rms(prec ) = 0.68727E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2924
21.0790 3.4501 3.4501 2.6400 2.6400 1.6554 1.6554 1.4265 1.3215 1.3215
1.1069 1.1069 0.8227 0.8227 0.6867 0.6867 0.6258 0.6258 0.5794 0.5794
0.5085 0.5085 0.3748 0.3748 0.3937 0.3583 0.1287 0.3077 0.3008 0.2855
0.2518 0.2435 0.2408 0.2300 0.2247 0.2199 0.1903 0.1827 0.1755 0.1627
0.1676 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.35888686
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400483.39551861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03940688
PAW double counting = 61806.68166073 -60185.00530312
entropy T*S EENTRO = 0.00177227
eigenvalues EBANDS = -2377.00717992
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25067126 eV
energy without entropy = -417.25244353 energy(sigma->0) = -417.25126201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10550
total energy-change (2. order) :-0.6519898E-01 (-0.2889678E-03)
number of electron 674.0000009 magnetization 0.9624501
augmentation part 200.1764521 magnetization 0.7836721
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.389385 electrons x Angstroem
Tr[quadrupol] -14414.110649
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004436 eV
added-field ion interaction -16.168184 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55305E-01 rms(broyden)= 0.55304E-01
rms(prec ) = 0.61029E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3159
21.5062 3.4164 3.4164 3.0185 2.2958 2.2958 1.9966 1.4923 1.3908 1.3908
1.1104 1.1104 0.8753 0.8753 0.6868 0.6868 0.6868 0.6868 0.6113 0.6113
0.5556 0.5556 0.3748 0.3748 0.3979 0.3554 0.3554 0.1287 0.3047 0.2966
0.2758 0.2458 0.2392 0.2392 0.2321 0.2248 0.2197 0.1903 0.1827 0.1755
0.1627 0.1676 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.47960560
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400466.24828511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91666409
PAW double counting = 61806.01437817 -60184.35579145
entropy T*S EENTRO = 0.00153871
eigenvalues EBANDS = -2403.19958392
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31587024 eV
energy without entropy = -417.31740895 energy(sigma->0) = -417.31638314
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12019
total energy-change (2. order) : 0.3631332E-02 (-0.8234982E-03)
number of electron 674.0000009 magnetization 1.0422457
augmentation part 200.2069888 magnetization 0.9618593
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.302781 electrons x Angstroem
Tr[quadrupol] -14412.624338
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002682 eV
added-field ion interaction -13.475570 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51780E-01 rms(broyden)= 0.51777E-01
rms(prec ) = 0.63025E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3226
21.3758 3.7534 3.4196 3.4196 2.4753 2.4753 2.0965 1.3871 1.3871 1.4202
1.1068 1.1068 0.8791 0.8791 0.6868 0.6868 0.6963 0.6963 0.6100 0.6100
0.5849 0.5849 0.5783 0.3748 0.3748 0.3807 0.3614 0.3379 0.1287 0.3064
0.2942 0.2742 0.2450 0.2395 0.2395 0.2318 0.2247 0.2196 0.1903 0.1827
0.1755 0.1627 0.1676 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.17397340
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400432.39753394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81446870
PAW double counting = 61805.78361563 -60184.18530887
entropy T*S EENTRO = 0.00122463
eigenvalues EBANDS = -2439.57828213
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31223891 eV
energy without entropy = -417.31346354 energy(sigma->0) = -417.31264712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11294
total energy-change (2. order) : 0.4530194E-01 (-0.4282485E-03)
number of electron 674.0000009 magnetization 0.6927785
augmentation part 200.2172186 magnetization 0.5672050
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.229471 electrons x Angstroem
Tr[quadrupol] -14411.511411
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001540 eV
added-field ion interaction -9.528170 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40321E-01 rms(broyden)= 0.40318E-01
rms(prec ) = 0.43923E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3283
21.6346 3.3124 3.3124 3.3043 2.3433 2.3433 1.4043 1.4043 1.1306 1.1306
0.8040 0.8040 0.8699 0.8699 0.6248 0.6248 0.5865 0.5865 0.4636 0.4636
0.4577 0.3793 0.3793 0.1241 0.3509 0.3235 0.3123 0.2935 0.2722 0.1627
0.1673 0.1721 0.1769 0.1916 0.1839 0.2489 0.2199 0.2277 0.2380 0.2324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.12251515
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400407.14306981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80263940
PAW double counting = 61817.01524473 -60195.48011642
entropy T*S EENTRO = 0.00119090
eigenvalues EBANDS = -2468.66094458
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.26693696 eV
energy without entropy = -417.26812787 energy(sigma->0) = -417.26733393
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12115
total energy-change (2. order) :-0.1851002E+00 (-0.9535335E-03)
number of electron 674.0000009 magnetization 0.4048759
augmentation part 200.2071116 magnetization 0.3615757
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.245758 electrons x Angstroem
Tr[quadrupol] -14411.650183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001767 eV
added-field ion interaction -9.471215 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36968E-01 rms(broyden)= 0.36965E-01
rms(prec ) = 0.46477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3379
21.7278 3.6477 3.2958 3.2958 2.5349 2.5349 1.4880 1.4880 1.1123 1.1123
0.9765 0.9765 0.8169 0.8169 0.6249 0.6249 0.6208 0.6208 0.5463 0.4536
0.4536 0.4673 0.1258 0.3774 0.3639 0.3468 0.3181 0.3033 0.1627 0.1674
0.1715 0.1768 0.1844 0.1914 0.2915 0.2705 0.2490 0.2199 0.2273 0.2317
0.2384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.17924370
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400409.56138778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63585821
PAW double counting = 61819.28371851 -60197.75054277
entropy T*S EENTRO = 0.00108995
eigenvalues EBANDS = -2466.31562066
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45203716 eV
energy without entropy = -417.45312711 energy(sigma->0) = -417.45240048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11381
total energy-change (2. order) :-0.6714103E-01 (-0.4672688E-03)
number of electron 674.0000009 magnetization 0.1794264
augmentation part 200.2060141 magnetization 0.1786590
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.226712 electrons x Angstroem
Tr[quadrupol] -14411.144275
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001504 eV
added-field ion interaction -8.737218 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33995E-01 rms(broyden)= 0.33994E-01
rms(prec ) = 0.43702E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3378
21.7839 4.3575 3.2984 3.2984 2.4151 2.4151 1.6016 1.6016 1.1063 1.1063
1.0524 1.0524 0.8103 0.8103 0.6240 0.6240 0.6495 0.6495 0.5781 0.4648
0.4648 0.4831 0.1258 0.3692 0.3692 0.3464 0.3464 0.3127 0.1627 0.1674
0.1715 0.1767 0.1843 0.1914 0.2891 0.2921 0.2691 0.2491 0.2200 0.2381
0.2273 0.2321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.91350423
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400399.38561218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55913180
PAW double counting = 61819.21166151 -60197.65034694
entropy T*S EENTRO = 0.00123799
eigenvalues EBANDS = -2477.24435825
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51917819 eV
energy without entropy = -417.52041618 energy(sigma->0) = -417.51959085
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11109
total energy-change (2. order) :-0.3124101E-01 (-0.2594769E-03)
number of electron 674.0000009 magnetization 0.1002142
augmentation part 200.2038959 magnetization 0.1283706
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.216771 electrons x Angstroem
Tr[quadrupol] -14410.764175
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001375 eV
added-field ion interaction -8.354089 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23329E-01 rms(broyden)= 0.23329E-01
rms(prec ) = 0.28600E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3536
21.8357 5.4080 3.3035 3.3035 2.7743 1.7510 1.7510 1.4667 1.4667 1.1187
1.1187 1.0970 0.8001 0.8001 0.8862 0.6233 0.6233 0.6145 0.6145 0.5737
0.4607 0.4607 0.4504 0.3754 0.3754 0.1272 0.3496 0.3244 0.3099 0.2931
0.1627 0.1674 0.1714 0.1768 0.1844 0.1915 0.2731 0.2513 0.2498 0.2199
0.2272 0.2317 0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.29676149
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400392.31086192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52390375
PAW double counting = 61817.97829726 -60196.38398917
entropy T*S EENTRO = 0.00121030
eigenvalues EBANDS = -2484.73134458
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55041919 eV
energy without entropy = -417.55162950 energy(sigma->0) = -417.55082263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11230
total energy-change (2. order) :-0.3219774E-01 (-0.1841183E-03)
number of electron 674.0000009 magnetization 0.0672541
augmentation part 200.2012672 magnetization 0.0923885
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.206780 electrons x Angstroem
Tr[quadrupol] -14410.353593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001251 eV
added-field ion interaction -7.969054 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17516E-01 rms(broyden)= 0.17516E-01
rms(prec ) = 0.19317E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3716
21.9017 6.5993 3.3023 3.3023 2.8195 1.7619 1.7619 1.5874 1.5874 1.1121
1.1121 1.1763 0.8106 0.8106 0.9015 0.6230 0.6230 0.6450 0.6450 0.5719
0.4688 0.4688 0.4621 0.4307 0.1296 0.3771 0.3513 0.3502 0.3102 0.3102
0.2959 0.1626 0.1674 0.1714 0.1771 0.1843 0.1916 0.2713 0.2199 0.2507
0.2491 0.2271 0.2318 0.2382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.68192028
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400385.24295987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48760558
PAW double counting = 61819.80050572 -60198.20024669
entropy T*S EENTRO = 0.00124186
eigenvalues EBANDS = -2492.18628749
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58261694 eV
energy without entropy = -417.58385880 energy(sigma->0) = -417.58303089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11315
total energy-change (2. order) :-0.4959691E-01 (-0.1347379E-03)
number of electron 674.0000009 magnetization -0.1717223
augmentation part 200.2004135 magnetization -0.1563049
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.198028 electrons x Angstroem
Tr[quadrupol] -14410.003448
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001147 eV
added-field ion interaction -7.040929 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11190E-01 rms(broyden)= 0.11190E-01
rms(prec ) = 0.12425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3000
18.2794 5.3554 2.9985 2.9985 2.2830 2.2830 1.9884 1.1752 1.1752 1.0346
1.0346 0.8407 0.8407 0.8646 0.6952 0.6952 0.5870 0.5870 0.6094 0.5667
0.4276 0.4022 0.1127 0.3713 0.3371 0.3144 0.3008 0.2885 0.1625 0.1669
0.1764 0.1764 0.1903 0.2095 0.2716 0.2241 0.2559 0.2477 0.2322 0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.61014892
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400378.66041969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.43240369
PAW double counting = 61823.14867334 -60201.56637254
entropy T*S EENTRO = 0.00117907
eigenvalues EBANDS = -2499.67343030
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63221385 eV
energy without entropy = -417.63339291 energy(sigma->0) = -417.63260687
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10808
total energy-change (2. order) :-0.4718770E-01 (-0.5476175E-04)
number of electron 674.0000009 magnetization -0.0852431
augmentation part 200.2017172 magnetization -0.0267752
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.208394 electrons x Angstroem
Tr[quadrupol] -14409.937497
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001270 eV
added-field ion interaction -7.409470 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15598E-01 rms(broyden)= 0.15597E-01
rms(prec ) = 0.17641E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3081
18.7777 5.5585 2.9974 2.9974 2.4050 2.4050 1.9484 1.2025 1.2025 1.0934
1.0934 0.8475 0.8475 0.7872 0.7872 0.6736 0.6736 0.5936 0.5936 0.5380
0.5380 0.4081 0.4081 0.1092 0.3662 0.3308 0.3082 0.2999 0.2881 0.1625
0.1669 0.1764 0.1764 0.1902 0.2091 0.2717 0.2564 0.2245 0.2468 0.2387
0.2322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.24148535
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400377.64752747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38522689
PAW double counting = 61821.77551223 -60200.19239242
entropy T*S EENTRO = 0.00114793
eigenvalues EBANDS = -2500.31845773
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67940154 eV
energy without entropy = -417.68054948 energy(sigma->0) = -417.67978419
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10528
total energy-change (2. order) :-0.2729332E-01 (-0.2511417E-04)
number of electron 674.0000009 magnetization 0.0784629
augmentation part 200.2021022 magnetization 0.1137771
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.210256 electrons x Angstroem
Tr[quadrupol] -14409.861526
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001293 eV
added-field ion interaction -7.475697 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96963E-02 rms(broyden)= 0.96961E-02
rms(prec ) = 0.11542E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3160
18.7425 6.0617 3.0243 3.0243 2.4603 2.4603 1.9336 1.2069 1.2069 1.2558
1.2558 0.9110 0.9110 0.8345 0.8345 0.6825 0.6825 0.5659 0.5659 0.5868
0.5684 0.4594 0.1118 0.4118 0.3723 0.3723 0.3250 0.3109 0.2998 0.2881
0.1625 0.1669 0.1755 0.1755 0.1899 0.2088 0.2716 0.2229 0.2525 0.2468
0.2384 0.2322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.17523530
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400376.67952152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35851521
PAW double counting = 61822.46909300 -60200.89219345
entropy T*S EENTRO = 0.00109211
eigenvalues EBANDS = -2501.21451919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70669487 eV
energy without entropy = -417.70778697 energy(sigma->0) = -417.70705890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11106
total energy-change (2. order) :-0.3779262E-01 (-0.3081668E-04)
number of electron 674.0000009 magnetization 0.1168354
augmentation part 200.2010266 magnetization 0.1095255
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.213783 electrons x Angstroem
Tr[quadrupol] -14409.768338
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001337 eV
added-field ion interaction -7.601103 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92787E-02 rms(broyden)= 0.92784E-02
rms(prec ) = 0.12177E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3511
18.8184 7.6373 3.0416 3.0416 2.5017 2.3302 2.3302 1.4108 1.4108 1.1973
1.1973 0.9317 0.9317 0.8471 0.8471 0.6731 0.6731 0.6684 0.5710 0.5710
0.5161 0.5161 0.4425 0.3995 0.1144 0.3721 0.3548 0.1625 0.1670 0.1748
0.1748 0.1896 0.3198 0.3045 0.2991 0.2880 0.2075 0.2715 0.2210 0.2531
0.2470 0.2378 0.2323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.04978548
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400375.80496496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32554590
PAW double counting = 61822.41571660 -60200.83302829
entropy T*S EENTRO = 0.00103338
eigenvalues EBANDS = -2501.97417926
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74448748 eV
energy without entropy = -417.74552086 energy(sigma->0) = -417.74483194
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10631
total energy-change (2. order) :-0.3059273E-01 (-0.1954999E-04)
number of electron 674.0000009 magnetization 0.0534746
augmentation part 200.2005979 magnetization 0.0302280
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.216924 electrons x Angstroem
Tr[quadrupol] -14409.688238
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001377 eV
added-field ion interaction -7.712785 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85299E-02 rms(broyden)= 0.85297E-02
rms(prec ) = 0.11052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3564
18.8328 8.2128 3.1285 3.1285 2.5850 2.3811 2.3811 1.2006 1.2006 1.3824
1.3824 1.0186 1.0186 0.8611 0.8611 0.7101 0.7101 0.6160 0.6160 0.5360
0.5360 0.5058 0.5058 0.1143 0.4060 0.3827 0.3827 0.3409 0.1625 0.1670
0.1747 0.1747 0.1898 0.3192 0.2084 0.3016 0.2982 0.2840 0.2713 0.2202
0.2531 0.2470 0.2322 0.2379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.93806363
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400374.94222024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.29853840
PAW double counting = 61821.98555315 -60200.39729632
entropy T*S EENTRO = 0.00101752
eigenvalues EBANDS = -2502.73434002
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77508022 eV
energy without entropy = -417.77609774 energy(sigma->0) = -417.77541939
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8194
total energy-change (2. order) :-0.3008226E-02 (-0.4220043E-05)
number of electron 674.0000009 magnetization 0.0109529
augmentation part 200.2012879 magnetization -0.0008429
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.219440 electrons x Angstroem
Tr[quadrupol] -14409.700396
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001409 eV
added-field ion interaction -7.802226 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51713E-02 rms(broyden)= 0.51712E-02
rms(prec ) = 0.69911E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2868
14.8945 8.2930 2.3939 2.3939 2.4754 2.4754 1.8513 1.8513 1.2202 1.2202
1.2756 0.8532 0.8532 0.7472 0.5878 0.5878 0.6185 0.6185 0.5760 0.4435
0.4435 0.1043 0.3997 0.3739 0.3739 0.1626 0.1668 0.1745 0.1745 0.1903
0.3261 0.3056 0.2993 0.2898 0.2712 0.2180 0.2523 0.2472 0.2324 0.2376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.84859018
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400375.18302179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.29492353
PAW double counting = 61820.94896564 -60199.35888855
entropy T*S EENTRO = 0.00105368
eigenvalues EBANDS = -2502.40531479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77808844 eV
energy without entropy = -417.77914212 energy(sigma->0) = -417.77843967
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7493
total energy-change (2. order) :-0.6679773E-03 (-0.2693094E-05)
number of electron 674.0000009 magnetization 0.0144835
augmentation part 200.2017962 magnetization 0.0118144
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.222419 electrons x Angstroem
Tr[quadrupol] -14409.778222
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001447 eV
added-field ion interaction -7.244521 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28424E-02 rms(broyden)= 0.28421E-02
rms(prec ) = 0.34171E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2857
14.9236 8.6034 2.4263 2.4263 2.5168 2.5168 1.7922 1.5932 1.5932 1.2261
1.2261 0.8800 0.8438 0.8438 0.5912 0.5912 0.6801 0.6233 0.6233 0.5660
0.4661 0.1018 0.4109 0.3862 0.3862 0.3506 0.1626 0.1668 0.1745 0.1745
0.1902 0.3215 0.3016 0.2982 0.2188 0.2771 0.2710 0.2523 0.2474 0.2321
0.2384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.40625671
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400375.99338364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.29389218
PAW double counting = 61820.25388782 -60198.66389005
entropy T*S EENTRO = 0.00108196
eigenvalues EBANDS = -2502.15220507
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77875642 eV
energy without entropy = -417.77983838 energy(sigma->0) = -417.77911707
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7310
total energy-change (2. order) :-0.8267729E-03 (-0.2341376E-05)
number of electron 674.0000009 magnetization -0.0119694
augmentation part 200.2014593 magnetization -0.0148321
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.224998 electrons x Angstroem
Tr[quadrupol] -14409.811927
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001481 eV
added-field ion interaction -7.328535 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21224E-02 rms(broyden)= 0.21222E-02
rms(prec ) = 0.23285E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2919
15.4629 8.6336 2.4282 2.4282 2.5262 2.5262 2.1694 1.5764 1.5764 1.2220
1.2220 1.1005 0.8215 0.8215 0.7340 0.5992 0.5992 0.6369 0.6369 0.5491
0.4991 0.0966 0.4208 0.3933 0.3787 0.3689 0.1626 0.1669 0.1743 0.1743
0.1901 0.3282 0.3060 0.3060 0.2937 0.2184 0.2322 0.2390 0.2507 0.2482
0.2714 0.2714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.32220920
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400376.79261443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.29386701
PAW double counting = 61820.44316858 -60198.85596654
entropy T*S EENTRO = 0.00109139
eigenvalues EBANDS = -2501.26694205
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77958319 eV
energy without entropy = -417.78067458 energy(sigma->0) = -417.77994699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7098
total energy-change (2. order) :-0.7383918E-03 (-0.1878007E-05)
number of electron 674.0000009 magnetization 0.0101707
augmentation part 200.2015878 magnetization 0.0128382
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.228279 electrons x Angstroem
Tr[quadrupol] -14409.882577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001525 eV
added-field ion interaction -6.754307 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16510E-02 rms(broyden)= 0.16507E-02
rms(prec ) = 0.18169E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3058
15.6421 9.1583 2.4019 2.4019 2.6132 2.6132 1.8778 1.7056 1.5702 1.5702
1.2507 1.2507 0.8625 0.8625 0.7572 0.7572 0.6515 0.6515 0.6238 0.5293
0.5293 0.4777 0.0975 0.4049 0.3841 0.3841 0.3530 0.1627 0.1669 0.1741
0.1741 0.1902 0.3241 0.3030 0.2974 0.2222 0.2222 0.2770 0.2699 0.2580
0.2488 0.2432 0.2332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.89639382
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400377.65960566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.29413088
PAW double counting = 61820.19160764 -60198.60690100
entropy T*S EENTRO = 0.00110099
eigenvalues EBANDS = -2500.97265193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78032158 eV
energy without entropy = -417.78142257 energy(sigma->0) = -417.78068858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7190
total energy-change (2. order) :-0.9154361E-03 (-0.1961368E-05)
number of electron 674.0000009 magnetization 0.0016022
augmentation part 200.2008878 magnetization -0.0003443
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.231684 electrons x Angstroem
Tr[quadrupol] -14409.563908
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001570 eV
added-field ion interaction -13.767616 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12708E-02 rms(broyden)= 0.12704E-02
rms(prec ) = 0.15498E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3140
15.7179 9.3468 2.4103 2.4103 2.9031 2.5394 2.0900 2.0900 1.5746 1.5746
1.2440 1.2440 0.9206 0.8691 0.8691 0.7079 0.6352 0.6352 0.6096 0.6096
0.5787 0.4766 0.0966 0.4242 0.4018 0.3774 0.3774 0.3457 0.1742 0.1742
0.1668 0.1627 0.1903 0.3232 0.2045 0.3032 0.2962 0.2204 0.2328 0.2407
0.2478 0.2570 0.2744 0.2696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.88303954
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400378.58184805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.29568057
PAW double counting = 61820.34761898 -60198.76506520
entropy T*S EENTRO = 0.00109389
eigenvalues EBANDS = -2493.03736042
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78123702 eV
energy without entropy = -417.78233091 energy(sigma->0) = -417.78160165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6726
total energy-change (2. order) :-0.5231256E-03 (-0.1002466E-05)
number of electron 674.0000009 magnetization 0.0039373
augmentation part 200.2010276 magnetization 0.0034779
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.234408 electrons x Angstroem
Tr[quadrupol] -14409.481679
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001607 eV
added-field ion interaction -16.027682 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72335E-03 rms(broyden)= 0.72280E-03
rms(prec ) = 0.95625E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1535
10.8383 6.1108 3.0879 1.8889 1.8889 2.2857 2.2857 1.6436 1.3720 1.3720
1.1709 1.1709 1.0853 0.7332 0.7332 0.7182 0.6307 0.6225 0.6225 0.5099
0.4860 0.1067 0.3947 0.3729 0.3729 0.1628 0.1668 0.1783 0.1910 0.1995
0.2139 0.3365 0.3160 0.3120 0.2953 0.2325 0.2503 0.2734 0.2682 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.62293632
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400379.25108214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.29666287
PAW double counting = 61819.97809030 -60198.39572926
entropy T*S EENTRO = 0.00110160
eigenvalues EBANDS = -2490.10934350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78176015 eV
energy without entropy = -417.78286174 energy(sigma->0) = -417.78212734
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5633
total energy-change (2. order) :-0.3311464E-03 (-0.5508476E-06)
number of electron 674.0000009 magnetization 0.0075303
augmentation part 200.2010296 magnetization 0.0065755
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.235353 electrons x Angstroem
Tr[quadrupol] -14409.456853
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001620 eV
added-field ion interaction -16.794461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61574E-03 rms(broyden)= 0.61514E-03
rms(prec ) = 0.68670E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1566
10.8895 6.2940 3.4555 1.8830 1.8830 2.3038 2.3038 1.7452 1.3769 1.3769
1.1533 1.1533 1.1414 0.7479 0.7479 0.7147 0.6935 0.6286 0.6286 0.5878
0.5050 0.0959 0.4104 0.3772 0.3772 0.1628 0.1666 0.1783 0.1877 0.1987
0.2162 0.3388 0.3199 0.3199 0.2978 0.2978 0.2325 0.2501 0.2734 0.2671
0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.85614431
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400379.56764164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.29699896
PAW double counting = 61819.93256169 -60198.35076402
entropy T*S EENTRO = 0.00110495
eigenvalues EBANDS = -2489.02609921
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78209129 eV
energy without entropy = -417.78319625 energy(sigma->0) = -417.78245961
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4867
total energy-change (2. order) :-0.2195854E-03 (-0.2757642E-06)
number of electron 674.0000009 magnetization 0.0041980
augmentation part 200.2009648 magnetization 0.0026130
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.235586 electrons x Angstroem
Tr[quadrupol] -14409.501161
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001624 eV
added-field ion interaction -16.108193 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96700E-03 rms(broyden)= 0.96664E-03
rms(prec ) = 0.12589E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1458
10.9660 6.2148 3.4761 1.8852 1.8852 2.3772 2.3772 1.6159 1.1433 1.1433
1.2857 1.2857 1.2714 1.0640 0.7513 0.7513 0.7102 0.6282 0.6282 0.5951
0.0583 0.5161 0.4483 0.3851 0.3851 0.3733 0.1628 0.1666 0.1783 0.1817
0.3402 0.1987 0.2173 0.3238 0.3052 0.2957 0.2310 0.2384 0.2794 0.2716
0.2645 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.54240900
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400379.82165364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.29744088
PAW double counting = 61819.94540231 -60198.36369144
entropy T*S EENTRO = 0.00111167
eigenvalues EBANDS = -2489.45893332
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78231088 eV
energy without entropy = -417.78342255 energy(sigma->0) = -417.78268143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3943
total energy-change (2. order) :-0.1340195E-03 (-0.1561130E-06)
number of electron 674.0000009 magnetization 0.0096495
augmentation part 200.2010419 magnetization 0.0087869
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.235417 electrons x Angstroem
Tr[quadrupol] -14409.536227
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001621 eV
added-field ion interaction -15.394248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81002E-03 rms(broyden)= 0.80962E-03
rms(prec ) = 0.10908E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1510
10.9385 6.3693 3.6581 1.8937 1.8937 2.4968 2.4968 1.7392 1.7392 1.1192
1.1192 1.0918 1.0918 1.0846 0.9172 0.7396 0.7396 0.6638 0.6201 0.6201
0.5781 0.5241 0.0651 0.4036 0.3756 0.3756 0.1628 0.1670 0.1776 0.1853
0.1853 0.3433 0.2042 0.3220 0.3142 0.2948 0.2948 0.2233 0.2305 0.2428
0.2501 0.2730 0.2673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.25635617
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400379.83862993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.29720738
PAW double counting = 61819.92426834 -60198.34260811
entropy T*S EENTRO = 0.00110584
eigenvalues EBANDS = -2490.15574825
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78244490 eV
energy without entropy = -417.78355073 energy(sigma->0) = -417.78281351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4760
total energy-change (2. order) :-0.1385170E-03 (-0.1810983E-06)
number of electron 674.0000009 magnetization 0.0083464
augmentation part 200.2010285 magnetization 0.0062246
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.235411 electrons x Angstroem
Tr[quadrupol] -14409.571326
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001621 eV
added-field ion interaction -14.691494 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63785E-03 rms(broyden)= 0.63732E-03
rms(prec ) = 0.69888E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1593
10.9547 6.6188 3.4512 1.9158 1.9158 2.4814 2.4814 2.1368 1.6637 1.3993
1.3993 1.1071 1.1071 1.0729 0.9758 0.7255 0.7255 0.6775 0.6188 0.6188
0.5986 0.5759 0.0705 0.4682 0.4036 0.3761 0.3761 0.1628 0.1670 0.1755
0.1766 0.1871 0.3416 0.2000 0.2165 0.3206 0.2345 0.2365 0.2483 0.2664
0.2730 0.2982 0.2982 0.2900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.95911041
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400379.89631032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.29728554
PAW double counting = 61819.93482234 -60198.35289641
entropy T*S EENTRO = 0.00110610
eigenvalues EBANDS = -2490.80130474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78258341 eV
energy without entropy = -417.78368952 energy(sigma->0) = -417.78295211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3642
total energy-change (2. order) :-0.1116683E-03 (-0.1116905E-06)
number of electron 674.0000009 magnetization -0.0011865
augmentation part 200.2010248 magnetization -0.0030865
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.235496 electrons x Angstroem
Tr[quadrupol] -14409.570984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001622 eV
added-field ion interaction -14.696769 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49061E-03 rms(broyden)= 0.48992E-03
rms(prec ) = 0.52793E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2246
12.0410 7.8030 3.6651 2.3997 2.3997 2.0208 2.0208 1.4706 1.4006 0.9647
0.9647 0.9840 0.9840 0.8994 0.6922 0.6166 0.6166 0.6144 0.5748 0.5327
0.0602 0.4265 0.4265 0.3911 0.3777 0.1627 0.1668 0.1734 0.1863 0.3379
0.3207 0.2002 0.2982 0.2845 0.2753 0.2659 0.2324 0.2419 0.2419 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.95383403
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400379.95664400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.29737527
PAW double counting = 61819.87924905 -60198.29678714
entropy T*S EENTRO = 0.00110322
eigenvalues EBANDS = -2490.73642918
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78269508 eV
energy without entropy = -417.78379830 energy(sigma->0) = -417.78306282
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3649
total energy-change (2. order) :-0.1899237E-04 (-0.5955300E-07)
number of electron 674.0000009 magnetization 0.0002715
augmentation part 200.2011126 magnetization 0.0005224
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.235541 electrons x Angstroem
Tr[quadrupol] -14409.608501
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001623 eV
added-field ion interaction -13.996813 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25392E-03 rms(broyden)= 0.25262E-03
rms(prec ) = 0.29349E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2201
12.0300 8.1468 3.8946 2.3988 2.3988 2.0748 2.0748 1.4301 1.4301 0.9690
0.9690 1.0392 0.9726 0.8998 0.6923 0.6251 0.6251 0.6171 0.5742 0.5481
0.0605 0.4109 0.4109 0.3995 0.3758 0.1627 0.1669 0.1726 0.1858 0.3343
0.3377 0.2006 0.3095 0.2325 0.2409 0.2409 0.2971 0.2858 0.2655 0.2747
0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.65378947
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400380.01555667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.29733284
PAW double counting = 61819.78220634 -60198.19962510
entropy T*S EENTRO = 0.00110689
eigenvalues EBANDS = -2491.37757151
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78271407 eV
energy without entropy = -417.78382096 energy(sigma->0) = -417.78308304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) :-0.3002580E-04 (-0.3833261E-07)
number of electron 674.0000009 magnetization 0.0006888
augmentation part 200.2010969 magnetization 0.0005822
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.235637 electrons x Angstroem
Tr[quadrupol] -14409.609752
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001624 eV
added-field ion interaction -14.002533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16114E-03 rms(broyden)= 0.15910E-03
rms(prec ) = 0.19019E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2163
12.0509 8.1447 4.2179 2.4040 2.4040 2.0289 2.0289 1.5113 1.5113 0.9725
0.9725 1.1593 0.9353 0.8838 0.7520 0.6933 0.6405 0.6405 0.5950 0.5681
0.0730 0.4379 0.4149 0.4149 0.3783 0.3783 0.3384 0.3248 0.1627 0.1698
0.1664 0.1810 0.1958 0.2985 0.2858 0.2787 0.2237 0.2656 0.2591 0.2479
0.2409 0.2315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.64806777
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400380.07110258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.29743654
PAW double counting = 61819.78397158 -60198.20132758
entropy T*S EENTRO = 0.00110397
eigenvalues EBANDS = -2491.31649748
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78274410 eV
energy without entropy = -417.78384807 energy(sigma->0) = -417.78311209
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2941
total energy-change (2. order) :-0.3019415E-04 (-0.3165591E-07)
number of electron 674.0000009 magnetization 0.0015721
augmentation part 200.2010959 magnetization 0.0013544
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.235630 electrons x Angstroem
Tr[quadrupol] -14409.647084
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001624 eV
added-field ion interaction -13.299078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10528E-03 rms(broyden)= 0.10212E-03
rms(prec ) = 0.11546E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2238
12.1049 8.3114 4.3686 2.5715 2.3248 2.0160 2.0160 1.6996 1.6996 0.9737
0.9737 1.2254 0.9201 0.9201 0.8517 0.6948 0.6588 0.6588 0.6128 0.5493
0.5493 0.0757 0.4212 0.4212 0.4239 0.3797 0.3741 0.1626 0.1669 0.1706
0.1841 0.1841 0.3382 0.3224 0.2114 0.2988 0.2836 0.2769 0.2648 0.2313
0.2405 0.2405 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.35152288
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400380.13738954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.29748453
PAW double counting = 61819.78319341 -60198.20057759
entropy T*S EENTRO = 0.00110742
eigenvalues EBANDS = -2491.95371908
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78277429 eV
energy without entropy = -417.78388172 energy(sigma->0) = -417.78314344
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.8945441E-05 (-0.3582698E-07)
number of electron 674.0000009 magnetization 0.0015721
augmentation part 200.2010959 magnetization 0.0013544
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.235669 electrons x Angstroem
Tr[quadrupol] -14409.647667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001625 eV
added-field ion interaction -13.301280 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.34932097
Ewald energy TEWEN = 350436.12497035
-Hartree energ DENC = -400380.18504332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.29755356
PAW double counting = 61819.78688876 -60198.20422263
entropy T*S EENTRO = 0.00110564
eigenvalues EBANDS = -2491.90398990
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78278324 eV
energy without entropy = -417.78388888 energy(sigma->0) = -417.78315179
--------------------------------------------------------------------------------------------------------
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 -73.7740 2 -73.7692 3 -73.7811 4 -73.7625 5 -73.7774
6 -73.7523 7 -73.7709 8 -73.7733 9 -73.7539 10 -73.7675
11 -73.7658 12 -73.7702 13 -73.7556 14 -73.7602 15 -73.7692
16 -73.7576 17 -74.2873 18 -74.2848 19 -74.2940 20 -74.2818
21 -74.2822 22 -74.2861 23 -74.2833 24 -74.2668 25 -74.2900
26 -74.2959 27 -74.2781 28 -74.2682 29 -74.2995 30 -74.2902
31 -74.2602 32 -74.2965 33 -74.2974 34 -74.2650 35 -74.3082
36 -74.2843 37 -74.2698 38 -74.2826 39 -74.2810 40 -74.2773
41 -74.2837 42 -74.2981 43 -74.2940 44 -74.2786 45 -74.2776
46 -74.2850 47 -74.2861 48 -74.2733 49 -73.9252 50 -73.7375
51 -73.9489 52 -73.7494 53 -73.7728 54 -73.7876 55 -73.7755
56 -73.7948 57 -73.7500 58 -73.7683 59 -73.7803 60 -73.7769
61 -73.8026 62 -73.7573 63 -73.8028 64 -73.7951 65 -40.9654
66 -40.8875 67 -39.8741 68 -40.2033 69 -77.5523 70 -76.8067
71 -76.7366 72 -76.7625 73 -94.9688
E-fermi : -0.1216 XC(G=0): -5.1665 alpha+bet : -5.4035
Fermi energy: -0.1215768323
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6562 1.00000
2 -22.0919 1.00000
3 -21.2221 1.00000
4 -21.1815 1.00000
5 -10.5965 1.00000
6 -9.8340 1.00000
7 -9.7113 1.00000
8 -9.0708 1.00000
9 -8.3569 1.00000
10 -7.8816 1.00000
11 -7.8752 1.00000
12 -7.8720 1.00000
13 -7.8695 1.00000
14 -7.8665 1.00000
15 -7.8621 1.00000
16 -7.3719 1.00000
17 -7.2413 1.00000
18 -7.1908 1.00000
19 -6.9458 1.00000
20 -6.9441 1.00000
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22 -6.8251 1.00000
23 -6.8067 1.00000
24 -6.8001 1.00000
25 -6.7979 1.00000
26 -6.7965 1.00000
27 -6.7920 1.00000
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29 -6.7832 1.00000
30 -6.7808 1.00000
31 -6.7788 1.00000
32 -6.7768 1.00000
33 -6.5829 1.00000
34 -6.3400 1.00000
35 -6.3352 1.00000
36 -6.3306 1.00000
37 -6.0518 1.00000
38 -6.0443 1.00000
39 -6.0392 1.00000
40 -6.0375 1.00000
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42 -6.0316 1.00000
43 -6.0304 1.00000
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47 -6.0220 1.00000
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50 -6.0167 1.00000
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54 -5.9349 1.00000
55 -5.8794 1.00000
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57 -5.8676 1.00000
58 -5.8610 1.00000
59 -5.8606 1.00000
60 -5.8565 1.00000
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62 -5.6948 1.00000
63 -5.6812 1.00000
64 -5.6788 1.00000
65 -5.6744 1.00000
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68 -5.5512 1.00000
69 -5.5463 1.00000
70 -5.5444 1.00000
71 -5.5410 1.00000
72 -5.5393 1.00000
73 -5.4353 1.00000
74 -5.2120 1.00000
75 -5.2009 1.00000
76 -5.2000 1.00000
77 -5.1957 1.00000
78 -5.1943 1.00000
79 -5.1914 1.00000
80 -5.1237 1.00000
81 -5.1066 1.00000
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83 -5.0767 1.00000
84 -5.0376 1.00000
85 -5.0362 1.00000
86 -5.0346 1.00000
87 -5.0300 1.00000
88 -5.0033 1.00000
89 -5.0017 1.00000
90 -5.0010 1.00000
91 -4.9948 1.00000
92 -4.9928 1.00000
93 -4.9887 1.00000
94 -4.9843 1.00000
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96 -4.6217 1.00000
97 -4.5907 1.00000
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99 -4.5858 1.00000
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107 -4.5235 1.00000
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118 -4.3851 1.00000
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265 -1.6326 1.00000
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273 -1.4433 1.00000
274 -1.4393 1.00000
275 -1.4133 1.00000
276 -1.4097 1.00000
277 -1.3959 1.00000
278 -1.3893 1.00000
279 -1.3791 1.00000
280 -1.3608 1.00000
281 -1.3450 1.00000
282 -1.3380 1.00000
283 -1.3365 1.00000
284 -1.3306 1.00000
285 -1.3056 1.00000
286 -1.2996 1.00000
287 -1.2773 1.00000
288 -1.1954 1.00000
289 -1.1886 1.00000
290 -1.1782 1.00000
291 -1.1732 1.00000
292 -1.1723 1.00000
293 -1.1656 1.00000
294 -1.1579 1.00000
295 -1.0733 1.00000
296 -1.0673 1.00000
297 -1.0614 1.00000
298 -0.8906 1.00000
299 -0.8855 1.00000
300 -0.8443 1.00000
301 -0.6805 1.00000
302 -0.6717 1.00000
303 -0.6617 1.00000
304 -0.6529 1.00000
305 -0.6494 1.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
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| |
| 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) -37.63147
E6 (eV) : -19.8916
E8 (eV) : -17.7399
% 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 386141.61708385337.45359************ -290.28797 122.73423 163.79504
Hartree396365.48402395720.72378************ -150.51114 103.50070 172.87426
E(xc) -2990.18235 -2990.77074 -3010.16945 -0.53532 0.07509 -0.13591
Local ************************800553.55324 417.57631 -220.96008 -337.36392
n-local 306.28764 306.53917 239.94193 -0.82176 -0.61045 -0.53443
augment 3335.84541 3336.27242 3452.45784 0.90931 -0.68439 -0.10733
Kinetic 9846.27989 9851.46767 10184.19991 23.35392 -4.77168 1.32524
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.60638 -39.53905 -26.59199 0.00886 -0.01124 -0.03677
-------------------------------------------------------------------------------------
Total -66.75471 -67.04464 -2.10173 -0.30779 -0.72782 -0.18383
in kB -34.58274 -34.73294 -1.08882 -0.15946 -0.37705 -0.09523
external pressure = -23.47 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.118E+01 0.681E+00 0.286E+04 0.118E+01 -.660E+00 -.286E+04 0.579E-02 -.211E-01 -.989E+00 0.235E-03 -.143E-03 0.199E-03
-.245E+00 -.127E+01 0.287E+04 0.240E+00 0.128E+01 -.286E+04 0.644E-02 -.765E-02 -.100E+01 -.757E-04 -.825E-04 0.654E-04
-.137E+00 0.133E+00 0.286E+04 0.138E+00 -.111E+00 -.286E+04 -.182E-02 -.232E-01 -.102E+01 0.702E-03 0.255E-03 0.331E-04
-.297E+00 -.140E+01 0.287E+04 0.288E+00 0.141E+01 -.287E+04 0.993E-02 -.410E-02 -.107E+01 0.316E-03 0.611E-03 0.134E-03
-.799E+00 0.127E+00 0.286E+04 0.798E+00 -.159E+00 -.286E+04 0.194E-02 0.335E-01 -.102E+01 -.206E-03 0.233E-04 0.143E-03
-.243E+01 -.112E+01 0.286E+04 0.235E+01 0.108E+01 -.286E+04 0.832E-01 0.388E-01 -.105E+01 0.591E-03 0.253E-03 0.414E-03
-.119E+01 0.193E+00 0.287E+04 0.119E+01 -.214E+00 -.287E+04 0.191E-03 0.194E-01 -.105E+01 0.767E-03 0.251E-03 0.325E-03
-.293E-01 -.634E+00 0.286E+04 0.155E-01 0.654E+00 -.286E+04 0.150E-01 -.225E-01 -.102E+01 -.444E-03 -.828E-04 0.781E-05
0.808E-01 0.705E+00 0.287E+04 -.908E-01 -.664E+00 -.287E+04 0.758E-02 -.423E-01 -.106E+01 0.879E-04 0.498E-04 0.219E-04
0.301E+00 0.169E+01 0.286E+04 -.301E+00 -.163E+01 -.286E+04 0.338E-02 -.568E-01 -.103E+01 -.767E-03 -.159E-03 -.115E-03
0.266E+00 -.226E-02 0.287E+04 -.262E+00 0.950E-02 -.286E+04 -.477E-02 -.703E-02 -.105E+01 -.329E-03 -.656E-03 -.187E-04
0.941E+00 0.803E+00 0.287E+04 -.960E+00 -.766E+00 -.286E+04 0.145E-01 -.390E-01 -.107E+01 -.169E-03 0.317E-03 -.373E-03
0.963E+00 -.255E+00 0.286E+04 -.918E+00 0.216E+00 -.286E+04 -.479E-01 0.374E-01 -.105E+01 0.377E-03 -.606E-04 0.515E-04
0.958E+00 0.466E+00 0.287E+04 -.956E+00 -.488E+00 -.287E+04 -.397E-02 0.186E-01 -.102E+01 0.310E-03 0.416E-04 -.214E-03
0.134E+01 -.335E+00 0.286E+04 -.130E+01 0.310E+00 -.286E+04 -.342E-01 0.251E-01 -.102E+01 -.526E-03 -.452E-03 -.300E-03
0.994E+00 0.559E+00 0.286E+04 -.101E+01 -.559E+00 -.286E+04 0.175E-01 0.124E-03 -.952E+00 -.873E-03 -.174E-03 -.459E-03
0.402E+00 -.147E+01 0.106E+04 -.408E+00 0.145E+01 -.106E+04 0.107E-01 0.237E-01 -.376E+00 -.512E-03 -.422E-03 -.224E-02
-.183E+01 0.181E+00 0.106E+04 0.186E+01 -.174E+00 -.106E+04 -.198E-01 -.586E-02 -.369E+00 -.694E-05 -.194E-03 -.184E-02
-.235E+01 -.222E+01 0.105E+04 0.235E+01 0.223E+01 -.105E+04 -.765E-02 -.954E-02 -.414E+00 0.361E-03 -.199E-03 -.197E-02
0.457E+01 0.556E-01 0.105E+04 -.456E+01 -.777E-01 -.105E+04 -.634E-02 0.274E-01 -.389E+00 -.113E-02 -.104E-03 -.209E-02
-.325E+00 0.187E+01 0.106E+04 0.304E+00 -.186E+01 -.106E+04 0.253E-01 -.155E-01 -.366E+00 -.341E-03 -.660E-03 -.215E-02
0.401E+01 0.469E+01 0.105E+04 -.396E+01 -.464E+01 -.105E+04 -.407E-01 -.468E-01 -.460E+00 -.890E-03 -.473E-03 -.202E-02
0.527E+00 -.977E+00 0.106E+04 -.502E+00 0.102E+01 -.106E+04 -.243E-01 -.431E-01 -.341E+00 -.399E-03 0.182E-03 -.199E-02
0.833E+00 0.138E+01 0.105E+04 -.707E+00 -.132E+01 -.105E+04 -.121E+00 -.560E-01 -.470E+00 -.527E-03 -.118E-03 -.181E-02
-.381E+01 -.335E+00 0.107E+04 0.381E+01 0.353E+00 -.107E+04 -.465E-02 -.171E-01 -.358E+00 0.102E-02 -.787E-04 -.145E-02
-.581E+00 -.512E+01 0.107E+04 0.591E+00 0.507E+01 -.107E+04 -.129E-01 0.520E-01 -.438E+00 0.550E-03 0.606E-03 -.176E-02
0.124E+01 -.831E+00 0.107E+04 -.127E+01 0.811E+00 -.107E+04 0.364E-01 0.244E-01 -.316E+00 0.112E-03 0.465E-04 -.172E-02
0.235E+01 -.358E+01 0.106E+04 -.238E+01 0.353E+01 -.106E+04 0.301E-01 0.560E-01 -.367E+00 -.403E-03 0.370E-03 -.204E-02
-.346E+01 0.259E+01 0.106E+04 0.343E+01 -.257E+01 -.106E+04 0.355E-01 -.256E-01 -.468E+00 0.793E-03 0.374E-03 -.149E-02
0.457E-01 0.128E+01 0.106E+04 -.672E-01 -.127E+01 -.106E+04 0.219E-01 -.171E-01 -.394E+00 0.255E-03 -.642E-04 -.200E-02
-.104E+01 0.481E+01 0.106E+04 0.966E+00 -.481E+01 -.106E+04 0.782E-01 0.603E-02 -.350E+00 0.611E-03 -.216E-04 -.165E-02
-.343E+00 -.193E+01 0.106E+04 0.361E+00 0.195E+01 -.106E+04 -.166E-01 -.238E-01 -.361E+00 0.484E-03 0.744E-03 -.183E-02
0.709E+01 0.161E+02 -.756E+03 -.720E+01 -.160E+02 0.756E+03 0.119E+00 -.801E-01 0.983E-01 -.371E-05 0.270E-05 -.202E-02
0.134E+02 -.979E+01 -.758E+03 -.134E+02 0.973E+01 0.758E+03 -.577E-02 0.738E-01 0.273E+00 -.387E-03 -.117E-03 -.200E-02
0.156E+02 0.103E+02 -.799E+03 -.153E+02 -.102E+02 0.800E+03 -.282E+00 -.149E+00 -.293E-01 -.943E-03 -.286E-03 -.202E-02
0.536E+01 -.484E+01 -.774E+03 -.537E+01 0.483E+01 0.774E+03 0.215E-01 0.151E-01 0.405E+00 -.581E-03 -.469E-03 -.237E-02
-.824E+00 0.152E+02 -.773E+03 0.860E+00 -.152E+02 0.773E+03 -.348E-01 -.193E-01 0.428E+00 0.748E-04 0.158E-04 -.232E-02
-.155E+01 -.212E+01 -.782E+03 0.157E+01 0.213E+01 0.782E+03 -.228E-01 -.783E-02 0.446E+00 -.227E-03 -.530E-03 -.248E-02
0.392E+01 0.997E+01 -.780E+03 -.394E+01 -.100E+02 0.779E+03 0.231E-01 0.497E-01 0.408E+00 -.744E-03 -.161E-03 -.222E-02
0.629E+01 -.636E+01 -.771E+03 -.625E+01 0.638E+01 0.771E+03 -.398E-01 -.134E-01 0.492E+00 -.271E-03 -.238E-03 -.237E-02
-.131E+02 -.838E+01 -.768E+03 0.131E+02 0.835E+01 0.768E+03 0.188E-01 0.364E-01 0.379E+00 0.334E-03 -.445E-03 -.261E-02
-.147E+02 0.120E+02 -.743E+03 0.147E+02 -.121E+02 0.742E+03 0.775E-02 0.851E-01 0.404E+00 0.847E-03 0.372E-03 -.257E-02
-.595E+01 -.137E+02 -.732E+03 0.598E+01 0.137E+02 0.731E+03 -.265E-01 -.340E-01 0.298E+00 0.642E-03 -.545E-04 -.230E-02
-.576E+01 0.479E+01 -.774E+03 0.580E+01 -.486E+01 0.773E+03 -.313E-01 0.678E-01 0.493E+00 0.101E-03 0.636E-04 -.256E-02
-.649E+01 -.112E+02 -.773E+03 0.647E+01 0.112E+02 0.773E+03 0.237E-01 -.104E-01 0.453E+00 0.122E-03 0.203E-03 -.251E-02
0.536E+00 0.245E+00 -.782E+03 -.559E+00 -.212E+00 0.782E+03 0.237E-01 -.261E-01 0.435E+00 -.293E-04 0.485E-03 -.254E-02
0.152E+01 -.160E+02 -.757E+03 -.158E+01 0.160E+02 0.756E+03 0.681E-01 -.615E-01 0.544E+00 0.379E-03 0.494E-03 -.239E-02
-.363E+01 0.488E+01 -.781E+03 0.364E+01 -.487E+01 0.781E+03 -.106E-01 0.409E-02 0.379E+00 0.697E-03 0.677E-03 -.263E-02
-.209E+02 0.342E+02 -.238E+04 0.211E+02 -.345E+02 0.238E+04 -.164E+00 0.374E+00 0.250E+01 0.171E-03 -.188E-04 -.898E-03
0.146E+02 0.749E+02 -.258E+04 -.146E+02 -.752E+02 0.258E+04 -.399E-01 0.362E+00 0.969E+00 -.479E-03 -.122E-03 -.433E-03
0.688E+02 0.457E+02 -.248E+04 -.693E+02 -.461E+02 0.247E+04 0.476E+00 0.368E+00 0.238E+01 -.672E-03 -.239E-03 -.439E-03
-.275E+02 0.617E+02 -.259E+04 0.276E+02 -.618E+02 0.259E+04 -.560E-01 0.130E+00 0.594E+00 0.346E-03 0.120E-03 -.652E-03
0.141E+02 -.869E+02 -.250E+04 -.140E+02 0.875E+02 0.249E+04 -.129E+00 -.568E+00 0.834E+00 -.121E-03 0.699E-04 -.625E-03
0.634E+01 -.229E+02 -.262E+04 -.636E+01 0.229E+02 0.262E+04 0.255E-01 -.246E-01 0.848E+00 0.871E-04 0.933E-04 -.456E-03
0.471E+02 -.459E+02 -.257E+04 -.473E+02 0.462E+02 0.257E+04 0.174E+00 -.253E+00 0.766E+00 -.444E-03 -.310E-03 -.509E-03
0.394E+01 0.906E+01 -.263E+04 -.394E+01 -.911E+01 0.263E+04 0.535E-02 0.579E-01 0.928E+00 -.180E-03 -.363E-03 -.364E-03
0.258E+02 0.346E+02 -.262E+04 -.259E+02 -.348E+02 0.262E+04 0.841E-01 0.237E+00 0.107E+01 -.408E-03 0.182E-03 -.682E-03
0.261E+02 0.107E+02 -.261E+04 -.264E+02 -.107E+02 0.261E+04 0.243E+00 0.400E-01 0.106E+01 -.120E-03 -.231E-03 -.877E-03
-.133E+02 0.188E+02 -.263E+04 0.132E+02 -.188E+02 0.263E+04 0.116E-01 0.165E-01 0.914E+00 0.547E-03 0.416E-03 -.933E-03
-.645E+02 0.151E+02 -.256E+04 0.647E+02 -.151E+02 0.256E+04 -.209E+00 -.101E-01 0.639E+00 0.652E-03 -.379E-04 -.115E-02
-.785E+01 -.601E+01 -.263E+04 0.785E+01 0.600E+01 0.263E+04 0.208E-02 0.249E-01 0.935E+00 -.101E-03 0.106E-03 -.611E-03
-.462E+02 -.696E+02 -.255E+04 0.464E+02 0.697E+02 0.255E+04 -.140E+00 -.425E-01 0.254E+00 0.387E-03 0.671E-04 -.917E-03
-.245E+01 -.392E+02 -.262E+04 0.250E+01 0.391E+02 0.262E+04 -.500E-01 0.316E-01 0.898E+00 0.198E-03 0.587E-03 -.746E-03
-.180E+02 -.253E+02 -.262E+04 0.179E+02 0.253E+02 0.262E+04 0.467E-01 0.231E-01 0.932E+00 0.198E-03 -.308E-03 -.783E-03
-.586E+02 0.805E+02 -.291E+03 0.636E+02 -.868E+02 0.290E+03 -.498E+01 0.643E+01 0.324E+00 0.117E-04 -.237E-04 0.895E-04
-.528E+02 -.772E+02 -.279E+03 0.573E+02 0.843E+02 0.277E+03 -.426E+01 -.681E+01 0.175E+01 0.115E-04 0.913E-05 0.814E-04
-.424E+02 0.903E+01 -.309E+03 0.500E+02 -.985E+01 0.310E+03 -.768E+01 0.721E+00 -.671E+00 -.320E-04 -.129E-04 0.931E-04
0.337E+02 -.882E+02 -.314E+03 -.353E+02 0.954E+02 0.315E+03 0.161E+01 -.771E+01 -.368E+00 -.403E-04 0.549E-05 0.982E-04
-.939E+00 0.328E+02 -.175E+04 -.381E+02 -.340E+02 0.176E+04 0.390E+02 0.640E+00 -.916E+01 -.429E-04 -.397E-04 0.606E-03
0.156E+03 0.431E+02 -.187E+04 -.185E+03 -.760E+02 0.187E+04 0.283E+02 0.333E+02 -.316E+01 -.233E-03 -.827E-04 0.587E-03
-.312E+03 0.355E+02 -.146E+04 0.361E+03 -.368E+02 0.145E+04 -.489E+02 0.138E+01 0.101E+02 0.239E-03 -.812E-04 0.102E-02
0.155E+03 -.247E+03 -.148E+04 -.183E+03 0.290E+03 0.148E+04 0.276E+02 -.423E+02 -.122E-01 -.144E-03 0.185E-03 0.100E-02
0.796E+02 0.209E+03 -.153E+04 -.833E+02 -.215E+03 0.154E+04 0.361E+01 0.610E+01 -.234E+01 -.200E-04 -.140E-03 0.947E-03
-----------------------------------------------------------------------------------------------
-.345E+02 0.777E+01 0.390E+01 0.682E-12 -.142E-12 -.637E-11 0.345E+02 -.777E+01 -.383E+01 -.205E-03 -.178E-03 -.746E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.04758 6.38614 29.04960 0.002119 -0.000040 0.001231
9.66311 8.78421 29.04614 0.001981 -0.000095 0.003017
8.27909 6.38692 29.05108 0.000120 -0.001479 -0.007095
6.89164 8.78643 29.04335 0.000407 0.003175 -0.002430
12.43551 3.98373 0.00357 -0.000135 0.001953 0.009269
11.04893 1.58552 29.04891 0.002506 0.000688 -0.002640
9.66414 3.98404 29.04592 0.001441 -0.001106 -0.000242
2.73470 1.58653 0.00431 0.000739 -0.002239 0.013879
15.20582 8.78756 29.04519 -0.002398 -0.001404 -0.007987
13.81883 6.38531 29.05177 0.002075 -0.000289 0.001828
12.43475 8.78530 29.04573 -0.000163 -0.000428 0.000215
5.50596 6.38650 29.05087 -0.004684 -0.001397 -0.009263
8.27915 1.58311 29.04807 -0.002683 -0.001882 -0.002044
6.89178 3.98390 29.04953 -0.001265 -0.002675 -0.006166
5.50430 1.58306 0.00210 0.002831 -0.000142 0.007473
4.11805 3.98374 0.00158 0.000536 -0.000685 0.014583
12.43446 7.18117 2.29225 0.004843 0.002143 -0.007128
11.05113 4.78304 2.29263 0.006351 0.000682 -0.003889
9.66493 7.18287 2.29806 0.001091 -0.000897 -0.012917
13.82541 4.77957 2.30727 0.000456 0.005297 -0.003111
11.04819 9.58299 2.29255 0.004044 0.000697 -0.004269
4.12215 2.38781 2.31289 0.002066 -0.000779 -0.001044
8.28134 9.58525 2.28946 0.000752 0.004118 -0.003907
12.44815 2.38833 2.30688 0.004098 0.004538 0.000378
8.27929 4.78185 2.28792 -0.003452 0.001167 -0.015205
6.89383 7.18436 2.28911 -0.002545 0.002493 -0.020007
5.50465 4.78108 2.29467 0.006365 0.004700 -0.009120
15.20587 7.18011 2.28787 0.003709 0.002219 -0.013203
9.66704 2.38328 2.29341 0.002128 0.002074 -0.009063
13.82101 9.58607 2.29165 0.000550 -0.001026 -0.008046
6.88654 2.38384 2.29287 0.000808 0.005503 -0.005818
16.59602 9.58940 2.28653 0.001497 0.000662 -0.010413
5.49754 3.18365 4.56624 0.003176 0.004046 0.009012
4.12328 5.58000 4.55941 -0.001809 0.010169 0.015736
2.75312 3.18874 4.59921 -0.000750 0.003190 0.017449
12.43282 5.57820 4.55408 0.006604 0.004762 0.016516
6.89368 0.78177 4.55198 0.001643 0.003140 0.004365
11.05298 7.98008 4.55088 0.001650 0.003418 0.009857
4.11935 0.77435 4.55669 0.003114 0.010917 0.017694
13.82520 7.98537 4.54186 0.001615 0.005928 0.005806
9.66530 5.57373 4.55461 0.004248 0.006856 -0.005143
8.28303 3.17141 4.53780 -0.000794 0.009515 -0.001261
6.89996 5.58696 4.53727 -0.001636 0.006742 -0.008907
11.05800 3.17537 4.55058 0.004169 0.003676 0.007141
8.27678 7.98378 4.54866 0.003099 0.005549 -0.003708
1.35308 0.78475 4.55154 0.000839 0.008425 0.009250
5.50448 7.99338 4.53240 0.007065 0.001609 0.000698
9.66816 0.78167 4.55331 0.001179 0.007112 0.003580
6.90266 3.97108 6.78343 -0.019438 0.022296 -0.005445
5.50623 1.55668 6.85174 0.004770 0.014426 -0.008388
4.10299 3.99343 6.91945 -0.016440 -0.007901 -0.020310
8.28383 1.56582 6.86194 -0.007841 0.021651 -0.020594
5.51932 6.40990 6.81330 -0.002466 -0.000014 -0.010952
15.20915 8.78211 6.85319 0.001035 0.011603 -0.023587
13.80720 6.39734 6.83672 0.004359 0.011251 -0.000584
12.43589 8.77513 6.85297 0.002283 0.015918 -0.012823
2.73236 1.56227 6.86369 -0.009511 0.002019 0.006054
12.42019 3.97662 6.86161 -0.015191 0.014029 0.004161
11.05153 1.57308 6.85700 -0.002234 0.010687 -0.006114
9.67600 3.97385 6.85347 -0.007697 0.010728 -0.030816
9.66527 8.77189 6.85534 0.001582 0.009982 -0.008400
8.29349 6.38435 6.86023 -0.005909 0.010532 -0.054523
6.89728 8.77871 6.85032 -0.001203 0.009795 -0.023387
11.04824 6.37619 6.85732 -0.002917 0.012763 -0.010342
7.68469 3.51961 9.31939 0.003857 0.128286 -0.174189
7.59288 5.07901 9.15315 0.260867 0.242871 -0.132138
5.32832 4.38733 9.32451 -0.050958 -0.096245 0.009646
4.16559 5.42466 9.28351 -0.061779 -0.447129 -0.090342
7.06533 4.28166 9.36076 -0.122056 -0.562023 0.222568
4.34095 4.45144 9.24016 -0.085646 0.301758 -0.007944
8.72570 4.29188 11.67149 0.327777 0.106586 0.103792
6.57093 5.51513 11.96468 -0.180264 0.568115 0.130706
7.31288 4.28296 11.97702 -0.084580 -0.532586 0.179002
-----------------------------------------------------------------------------------
total drift: 0.000226 0.000411 -0.003219
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4142486966 eV
energy without entropy= -455.4153543394 energy(sigma->0) = -455.41461724
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.201 7.791
4 0.375 0.213 7.203 7.791
5 0.375 0.214 7.201 7.791
6 0.376 0.213 7.204 7.793
7 0.375 0.214 7.202 7.791
8 0.375 0.214 7.202 7.791
9 0.375 0.213 7.204 7.792
10 0.375 0.214 7.202 7.791
11 0.375 0.213 7.203 7.791
12 0.375 0.214 7.202 7.791
13 0.375 0.213 7.204 7.792
14 0.375 0.213 7.203 7.791
15 0.375 0.214 7.202 7.791
16 0.376 0.213 7.202 7.791
17 0.365 0.273 7.197 7.835
18 0.365 0.273 7.198 7.836
19 0.365 0.273 7.197 7.835
20 0.365 0.272 7.197 7.835
21 0.365 0.272 7.197 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.197 7.835
24 0.365 0.272 7.199 7.836
25 0.365 0.273 7.197 7.836
26 0.366 0.274 7.197 7.836
27 0.365 0.273 7.198 7.836
28 0.365 0.273 7.199 7.837
29 0.366 0.273 7.195 7.834
30 0.365 0.272 7.196 7.833
31 0.364 0.272 7.200 7.837
32 0.365 0.273 7.195 7.833
33 0.366 0.275 7.194 7.835
34 0.365 0.272 7.199 7.836
35 0.366 0.274 7.191 7.830
36 0.365 0.273 7.198 7.836
37 0.365 0.271 7.199 7.835
38 0.365 0.272 7.198 7.834
39 0.365 0.273 7.198 7.836
40 0.365 0.272 7.199 7.837
41 0.365 0.272 7.198 7.834
42 0.367 0.275 7.196 7.837
43 0.367 0.275 7.198 7.839
44 0.366 0.273 7.199 7.837
45 0.365 0.272 7.199 7.836
46 0.365 0.273 7.197 7.836
47 0.366 0.274 7.199 7.839
48 0.365 0.273 7.199 7.837
49 0.369 0.227 7.210 7.805
50 0.374 0.212 7.211 7.796
51 0.352 0.224 7.184 7.760
52 0.376 0.215 7.207 7.797
53 0.377 0.217 7.216 7.810
54 0.376 0.216 7.201 7.793
55 0.377 0.217 7.209 7.803
56 0.376 0.216 7.200 7.793
57 0.374 0.212 7.207 7.793
58 0.375 0.214 7.205 7.794
59 0.376 0.215 7.201 7.792
60 0.376 0.217 7.206 7.799
61 0.377 0.217 7.199 7.792
62 0.378 0.217 7.209 7.805
63 0.376 0.217 7.199 7.792
64 0.377 0.216 7.200 7.793
65 1.153 0.622 0.349 2.123
66 1.157 0.638 0.354 2.149
67 1.150 0.689 0.344 2.183
68 1.156 0.609 0.340 2.104
69 0.147 0.643 0.000 0.790
70 0.148 0.637 0.000 0.785
71 0.155 0.624 0.000 0.779
72 0.155 0.625 0.000 0.780
73 0.520 0.699 0.115 1.335
--------------------------------------------------
tot 29.42 21.40 462.33 513.14
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): 6613.376
User time (sec): 5323.635
System time (sec): 1289.741
Elapsed time (sec): 6628.251
Maximum memory used (kb): 219912.
Average memory used (kb): N/A
Minor page faults: 453533
Major page faults: 8
Voluntary context switches: 3446