./iterations/neb0_image01_iter11_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 2024.09.17 22:15:13
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 0.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 18 2.79
19 2.79
2 0.414 0.915 0.000- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.79 21 2.79
19 2.79
3 0.414 0.665 0.000- 2 2.77 1 2.77 14 2.77 7 2.77 12 2.77 4 2.77 25 2.79 26 2.79
19 2.79
4 0.164 0.915 0.000- 8 2.77 6 2.77 2 2.77 12 2.77 9 2.77 3 2.77 32 2.79 23 2.79
26 2.79
5 0.914 0.415 0.000- 7 2.77 8 2.77 6 2.77 16 2.77 1 2.77 10 2.77 18 2.78 24 2.79
20 2.79
6 0.914 0.165 0.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.79 32 2.79
24 2.79
7 0.664 0.415 0.000- 14 2.77 5 2.77 6 2.77 13 2.77 3 2.77 1 2.77 18 2.79 29 2.79
25 2.79
8 0.164 0.165 0.000- 4 2.77 5 2.77 6 2.77 16 2.77 2 2.77 15 2.77 23 2.79 24 2.79
22 2.79
9 0.914 0.915 0.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.79 30 2.79
28 2.79
10 0.914 0.665 0.000- 11 2.77 1 2.77 9 2.77 12 2.77 16 2.77 5 2.77 17 2.79 28 2.79
20 2.79
11 0.664 0.915 0.000- 15 2.77 10 2.77 1 2.77 13 2.77 9 2.77 2 2.77 21 2.79 30 2.79
17 2.79
12 0.164 0.665 0.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 28 2.79 26 2.79
27 2.79
13 0.665 0.165 0.000- 9 2.77 6 2.77 11 2.77 7 2.77 15 2.77 14 2.77 29 2.79 30 2.79
31 2.79
14 0.414 0.415 0.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.79 31 2.79
27 2.79
15 0.414 0.165 0.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.79 21 2.79
22 2.79
16 0.164 0.415 0.000- 8 2.77 5 2.77 12 2.77 15 2.77 14 2.77 10 2.77 22 2.79 27 2.79
20 2.79
17 0.748 0.748 0.079- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77
30 2.77 10 2.79 1 2.79 11 2.79
18 0.748 0.498 0.079- 36 2.76 41 2.76 44 2.76 17 2.77 19 2.77 24 2.77 29 2.77 25 2.77
20 2.77 5 2.78 1 2.79 7 2.79
19 0.498 0.748 0.079- 45 2.76 38 2.76 41 2.77 25 2.77 21 2.77 17 2.77 26 2.77 18 2.77
23 2.77 3 2.79 1 2.79 2 2.79
20 0.998 0.498 0.079- 36 2.76 27 2.77 22 2.77 24 2.77 34 2.77 28 2.77 17 2.77 18 2.77
35 2.78 16 2.79 5 2.79 10 2.79
21 0.498 0.998 0.079- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 2 2.79 15 2.79 11 2.79
22 0.248 0.249 0.079- 33 2.76 39 2.77 20 2.77 24 2.77 27 2.77 31 2.77 23 2.77 35 2.77
21 2.77 16 2.79 8 2.79 15 2.79
23 0.248 0.998 0.079- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 32 2.77
22 2.77 2 2.79 8 2.79 4 2.79
24 0.998 0.249 0.079- 44 2.75 46 2.76 22 2.77 20 2.77 18 2.77 23 2.77 29 2.77 32 2.78
35 2.78 8 2.79 5 2.79 6 2.79
25 0.498 0.499 0.079- 43 2.76 41 2.76 42 2.76 26 2.77 19 2.77 31 2.77 18 2.77 27 2.77
29 2.77 14 2.79 3 2.79 7 2.79
26 0.248 0.748 0.079- 47 2.76 45 2.76 43 2.77 25 2.77 19 2.77 32 2.77 28 2.77 23 2.77
27 2.77 12 2.79 3 2.79 4 2.79
27 0.248 0.498 0.079- 43 2.76 34 2.77 20 2.77 22 2.77 28 2.77 31 2.77 33 2.77 25 2.77
26 2.77 16 2.79 12 2.79 14 2.79
28 0.998 0.748 0.079- 40 2.76 47 2.76 27 2.77 20 2.77 26 2.77 17 2.77 32 2.77 30 2.77
34 2.78 12 2.79 10 2.79 9 2.79
29 0.748 0.248 0.079- 42 2.75 44 2.76 48 2.77 32 2.77 30 2.77 18 2.77 25 2.77 24 2.77
31 2.78 6 2.79 13 2.79 7 2.79
30 0.748 0.999 0.079- 37 2.76 40 2.76 48 2.76 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77
28 2.77 9 2.79 13 2.79 11 2.79
31 0.497 0.249 0.079- 42 2.76 37 2.76 22 2.77 27 2.77 21 2.77 33 2.77 25 2.77 30 2.77
29 2.78 15 2.79 14 2.79 13 2.79
32 0.998 0.998 0.079- 46 2.76 47 2.76 48 2.76 29 2.77 30 2.77 26 2.77 23 2.77 28 2.77
24 2.78 9 2.79 4 2.79 6 2.79
33 0.331 0.331 0.157- 35 2.75 34 2.76 22 2.76 27 2.77 31 2.77 39 2.77 43 2.78 37 2.78
49 2.78 42 2.78 50 2.80 51 2.82
34 0.082 0.581 0.157- 35 2.76 33 2.76 27 2.77 20 2.77 43 2.77 47 2.77 36 2.77 40 2.78
28 2.78 53 2.79 55 2.79 51 2.83
35 0.082 0.332 0.157- 33 2.75 34 2.76 22 2.77 36 2.77 39 2.77 20 2.78 44 2.78 46 2.78
24 2.78 58 2.79 57 2.80 51 2.81
36 0.831 0.581 0.156- 20 2.76 18 2.76 17 2.77 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77
40 2.78 55 2.79 58 2.80 64 2.80
37 0.582 0.081 0.156- 30 2.76 21 2.76 31 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 56 2.81 52 2.81
38 0.582 0.831 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.77
41 2.78 61 2.80 56 2.80 64 2.81
39 0.332 0.081 0.156- 21 2.76 23 2.76 22 2.77 45 2.77 38 2.77 33 2.77 35 2.77 46 2.77
37 2.78 50 2.79 57 2.80 61 2.81
40 0.832 0.831 0.156- 28 2.76 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78
36 2.78 55 2.80 54 2.80 56 2.80
41 0.582 0.581 0.156- 25 2.76 18 2.76 19 2.77 43 2.77 42 2.77 36 2.77 44 2.77 45 2.77
38 2.78 64 2.80 62 2.81 60 2.81
42 0.582 0.331 0.156- 29 2.75 31 2.76 25 2.76 48 2.77 37 2.77 44 2.77 41 2.77 49 2.77
43 2.78 33 2.78 60 2.81 52 2.82
43 0.331 0.582 0.156- 25 2.76 27 2.76 26 2.77 45 2.77 41 2.77 34 2.77 47 2.77 33 2.78
42 2.78 49 2.79 53 2.79 62 2.81
44 0.832 0.331 0.156- 24 2.75 29 2.76 18 2.76 46 2.77 48 2.77 42 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.331 0.831 0.156- 19 2.76 26 2.76 23 2.77 43 2.77 39 2.77 47 2.77 46 2.77 41 2.77
38 2.77 63 2.80 61 2.80 62 2.82
46 0.081 0.081 0.156- 32 2.76 24 2.76 23 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.80 63 2.81
47 0.081 0.831 0.156- 28 2.76 26 2.76 32 2.76 40 2.77 48 2.77 46 2.77 45 2.77 43 2.77
34 2.77 53 2.79 54 2.80 63 2.80
48 0.832 0.081 0.156- 32 2.76 30 2.76 42 2.77 29 2.77 37 2.77 46 2.77 47 2.77 44 2.77
40 2.77 59 2.80 54 2.80 52 2.80
49 0.418 0.413 0.235- 66 2.70 60 2.75 52 2.76 62 2.77 42 2.77 33 2.78 43 2.79 50 2.79
51 2.80 53 2.80
50 0.417 0.162 0.235- 56 2.75 61 2.76 52 2.77 57 2.79 37 2.79 51 2.79 49 2.79 39 2.79
33 2.80
51 0.165 0.414 0.237- 58 2.79 57 2.79 50 2.79 55 2.79 49 2.80 53 2.80 35 2.81 33 2.82
34 2.83
52 0.666 0.164 0.236- 49 2.76 54 2.76 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.165 0.666 0.235- 63 2.75 54 2.76 62 2.77 47 2.79 43 2.79 34 2.79 55 2.80 51 2.80
49 2.80
54 0.915 0.914 0.236- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 47 2.80
40 2.80
55 0.913 0.665 0.235- 56 2.75 64 2.76 54 2.77 58 2.78 36 2.79 51 2.79 34 2.79 40 2.80
53 2.80
56 0.665 0.914 0.236- 55 2.75 50 2.75 54 2.77 61 2.77 52 2.77 64 2.77 38 2.80 40 2.80
37 2.81
57 0.166 0.162 0.235- 63 2.75 59 2.77 61 2.77 50 2.79 51 2.79 58 2.79 46 2.79 39 2.80
35 2.80
58 0.914 0.414 0.235- 60 2.75 64 2.76 59 2.76 55 2.78 51 2.79 35 2.79 57 2.79 44 2.79
36 2.80
59 0.915 0.164 0.236- 58 2.76 57 2.77 54 2.77 52 2.77 60 2.77 63 2.77 48 2.80 46 2.80
44 2.81
60 0.666 0.414 0.236- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 44 2.81 41 2.81
42 2.81
61 0.416 0.913 0.236- 62 2.76 50 2.76 64 2.76 57 2.77 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.416 0.664 0.236- 66 2.75 64 2.76 61 2.76 53 2.77 49 2.77 60 2.77 63 2.77 41 2.81
43 2.81 45 2.82
63 0.165 0.914 0.236- 53 2.75 57 2.75 61 2.77 59 2.77 62 2.77 54 2.78 45 2.80 47 2.80
46 2.81
64 0.665 0.664 0.236- 55 2.76 62 2.76 61 2.76 58 2.76 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.498 0.365 0.327- 69 0.95 66 1.64 67 2.36
66 0.413 0.533 0.316- 69 1.02 65 1.64 67 2.30 49 2.70 62 2.75
67 0.255 0.458 0.324- 70 1.00 68 1.54 66 2.30 65 2.36
68 0.097 0.561 0.322- 70 0.97 67 1.54
69 0.416 0.451 0.333- 65 0.95 66 1.02
70 0.164 0.465 0.314- 68 0.97 67 1.00
71 0.567 0.442 0.394-
72 0.295 0.574 0.411-
73 0.425 0.450 0.403-
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)
0.664383040 0.665201900 0.000367320
0.414432660 0.915133680 0.000353970
0.414437640 0.665184000 0.000375780
0.164414050 0.915202650 0.000318260
0.914410460 0.415123310 0.000376700
0.914391040 0.165146370 0.000321060
0.664435880 0.415146020 0.000327360
0.164385330 0.165159510 0.000370190
0.914371930 0.915248040 0.000349670
0.914370830 0.665227250 0.000371820
0.664412660 0.915171690 0.000335440
0.164404990 0.665207020 0.000381100
0.664502560 0.165112890 0.000333500
0.414472490 0.415149940 0.000381660
0.414470450 0.165128220 0.000376430
0.164421180 0.415159700 0.000346720
0.747796310 0.748367590 0.078864040
0.747814840 0.498488960 0.078840390
0.497788950 0.748438110 0.078922480
0.998040320 0.498354590 0.079006660
0.497710230 0.998437930 0.078854490
0.247631260 0.248698090 0.078981360
0.247835210 0.998492160 0.078826380
0.998012860 0.248683490 0.078980470
0.497708470 0.498547390 0.078857210
0.247798240 0.748460550 0.078865600
0.247639260 0.498383760 0.078987240
0.997932090 0.748168000 0.078890720
0.747888410 0.248388740 0.078843860
0.747786620 0.998507780 0.078857480
0.497466710 0.248592570 0.078900360
0.997790950 0.998473520 0.078836590
0.330674260 0.331490620 0.156788760
0.081769050 0.580921730 0.156861620
0.082260670 0.331863090 0.157228960
0.831372430 0.581172990 0.156378890
0.581724620 0.081402380 0.156256400
0.581638250 0.831205510 0.156350100
0.331582640 0.080941550 0.156342390
0.831619540 0.831367030 0.156200110
0.581587040 0.580922000 0.156440480
0.581974680 0.330841780 0.156111510
0.331455250 0.581501140 0.156435110
0.831760490 0.330995560 0.156255460
0.331361630 0.831215550 0.156375170
0.081190940 0.081403790 0.156205900
0.081134620 0.831436110 0.156241720
0.831503340 0.081308130 0.156486880
0.417656120 0.413236060 0.234650900
0.416823170 0.161790810 0.235325850
0.165076090 0.413545370 0.237094410
0.665742010 0.163504120 0.235952430
0.165160590 0.666031930 0.235256810
0.914864590 0.914294640 0.235573650
0.913184510 0.665300330 0.235240530
0.665348680 0.913703090 0.235558440
0.165518590 0.161977150 0.235396340
0.913650690 0.413885370 0.235478930
0.915253630 0.163718800 0.235647540
0.665783940 0.413714600 0.235818180
0.415615930 0.913202240 0.235595680
0.415857710 0.663950420 0.236089850
0.165422040 0.913856100 0.235524430
0.664949310 0.663897010 0.235680370
0.498382890 0.365093570 0.327096740
0.413270840 0.532793260 0.316175730
0.254651690 0.457516800 0.323670650
0.096934020 0.561434250 0.321716940
0.415550380 0.451060160 0.333295450
0.164379360 0.464884900 0.314401520
0.566980690 0.441553040 0.394284530
0.294809360 0.574047430 0.411435490
0.425329950 0.450153580 0.402858230
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)
0.66438304 0.66520190 0.00036732
0.41443266 0.91513368 0.00035397
0.41443764 0.66518400 0.00037578
0.16441405 0.91520265 0.00031826
0.91441046 0.41512331 0.00037670
0.91439104 0.16514637 0.00032106
0.66443588 0.41514602 0.00032736
0.16438533 0.16515951 0.00037019
0.91437193 0.91524804 0.00034967
0.91437083 0.66522725 0.00037182
0.66441266 0.91517169 0.00033544
0.16440499 0.66520702 0.00038110
0.66450256 0.16511289 0.00033350
0.41447249 0.41514994 0.00038166
0.41447045 0.16512822 0.00037643
0.16442118 0.41515970 0.00034672
0.74779631 0.74836759 0.07886404
0.74781484 0.49848896 0.07884039
0.49778895 0.74843811 0.07892248
0.99804032 0.49835459 0.07900666
0.49771023 0.99843793 0.07885449
0.24763126 0.24869809 0.07898136
0.24783521 0.99849216 0.07882638
0.99801286 0.24868349 0.07898047
0.49770847 0.49854739 0.07885721
0.24779824 0.74846055 0.07886560
0.24763926 0.49838376 0.07898724
0.99793209 0.74816800 0.07889072
0.74788841 0.24838874 0.07884386
0.74778662 0.99850778 0.07885748
0.49746671 0.24859257 0.07890036
0.99779095 0.99847352 0.07883659
0.33067426 0.33149062 0.15678876
0.08176905 0.58092173 0.15686162
0.08226067 0.33186309 0.15722896
0.83137243 0.58117299 0.15637889
0.58172462 0.08140238 0.15625640
0.58163825 0.83120551 0.15635010
0.33158264 0.08094155 0.15634239
0.83161954 0.83136703 0.15620011
0.58158704 0.58092200 0.15644048
0.58197468 0.33084178 0.15611151
0.33145525 0.58150114 0.15643511
0.83176049 0.33099556 0.15625546
0.33136163 0.83121555 0.15637517
0.08119094 0.08140379 0.15620590
0.08113462 0.83143611 0.15624172
0.83150334 0.08130813 0.15648688
0.41765612 0.41323606 0.23465090
0.41682317 0.16179081 0.23532585
0.16507609 0.41354537 0.23709441
0.66574201 0.16350412 0.23595243
0.16516059 0.66603193 0.23525681
0.91486459 0.91429464 0.23557365
0.91318451 0.66530033 0.23524053
0.66534868 0.91370309 0.23555844
0.16551859 0.16197715 0.23539634
0.91365069 0.41388537 0.23547893
0.91525363 0.16371880 0.23564754
0.66578394 0.41371460 0.23581818
0.41561593 0.91320224 0.23559568
0.41585771 0.66395042 0.23608985
0.16542204 0.91385610 0.23552443
0.66494931 0.66389701 0.23568037
0.49838289 0.36509357 0.32709674
0.41327084 0.53279326 0.31617573
0.25465169 0.45751680 0.32367065
0.09693402 0.56143425 0.32171694
0.41555038 0.45106016 0.33329545
0.16437936 0.46488490 0.31440152
0.56698069 0.44155304 0.39428453
0.29480936 0.57404743 0.41143549
0.42532995 0.45015358 0.40285823
position of ions in cartesian coordinates (Angst):
11.05346136 6.38696052 0.01067153
9.66777083 8.78668971 0.01028368
8.28224257 6.38678865 0.01091731
6.89622193 8.78735192 0.00924622
12.43919219 3.98582174 0.01094404
11.05324229 1.58565895 0.00932757
9.66787500 3.98603979 0.00951060
2.73807709 1.58578511 0.01075491
15.21118129 8.78778774 0.01015876
13.82519143 6.38720392 0.01080227
12.43948471 8.78705466 0.00974534
5.51028328 6.38700968 0.01107187
8.28256819 1.58533749 0.00968898
6.89657771 3.98607743 0.01108814
5.51057226 1.58548468 0.01093620
4.12433804 3.98617114 0.01007305
12.43928073 7.18547896 2.29119048
11.05429656 4.78626009 2.29050339
9.66786515 7.18615606 2.29288830
13.82777647 4.78496994 2.29533394
11.05285381 9.58653853 2.29091303
4.12410828 2.38788386 2.29459891
8.28281517 9.58705922 2.29009637
12.44343284 2.38774368 2.29457305
8.28171624 4.78682111 2.29099205
6.89636763 7.18637151 2.29123580
5.50831693 4.78525001 2.29476974
15.21140460 7.18356258 2.29196560
9.66869423 2.38491363 2.29060420
13.82581286 9.58720919 2.29099990
6.89342390 2.38687071 2.29224567
16.59739586 9.58688025 2.29039299
5.50375391 3.18281939 4.55509145
4.12687564 5.57774137 4.55720821
2.75168214 3.18639567 4.56788032
12.43904593 5.58015385 4.54318374
6.90077248 0.78158795 4.53962511
11.05631084 7.98085029 4.54234732
4.12491886 0.77716327 4.54212333
13.82872369 7.98240113 4.53798975
9.66830903 5.57774396 4.54497308
8.28629964 3.17658953 4.53541571
6.89833341 5.58330459 4.54481707
11.05650231 3.17806605 4.53959780
8.28157473 7.98094669 4.54307567
1.35141362 0.78160149 4.53815797
5.50855564 7.98306441 4.53919862
9.66952161 0.78068300 4.54632111
6.92126480 3.96770124 6.81717432
5.51815587 1.55344042 6.83678325
4.12265000 3.97067109 6.88816418
8.28739172 1.56989083 6.85498691
5.52323339 6.39493009 6.83477747
15.21135824 8.77863363 6.84398244
13.81244393 6.38790560 6.83430450
12.44172116 8.77295384 6.84354055
2.73300018 1.55522957 6.83883115
12.42390624 3.97393561 6.84123059
11.05489207 1.57195208 6.84612912
9.67488580 3.97229596 6.85108662
9.67018279 8.76814491 6.84462246
8.29114845 6.37494439 6.85897929
6.89993288 8.77442297 6.84255248
11.05250595 6.37443157 6.84708291
7.54939892 3.50545935 9.50294884
7.53540496 5.11563409 9.18566717
5.35951910 4.39286439 9.40341267
4.18698028 5.39063161 9.34665268
7.10759467 4.33087073 9.68303631
4.39952353 4.46360948 9.13412209
8.73378507 4.23958776 11.45491611
6.45072484 5.51173752 11.95319284
7.21099420 4.32216616 11.70400276
--------------------------------------------------------------------------------------------------------
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 4707 (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) : 0.4224317E+04 (-0.2538600E+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 268,
dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem
Tr[quadrupol] -14409.397913
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010589 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64163601
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -402159.99781055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.09350360
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00115084
eigenvalues EBANDS = 2466.48947843
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.31738075 eV
energy without entropy = 4224.31622991 energy(sigma->0) = 4224.31699714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11040
total energy-change (2. order) :-0.4328117E+04 (-0.3933770E+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 268,
dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem
Tr[quadrupol] -14409.397913
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010589 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64163601
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -402159.99781055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.09350360
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00257872
eigenvalues EBANDS = -1861.62853745
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.79920726 eV
energy without entropy = -103.80178598 energy(sigma->0) = -103.80006683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3219525E+03 (-0.3013587E+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 268,
dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem
Tr[quadrupol] -14409.397913
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010589 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64163601
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -402159.99781055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.09350360
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01168948
eigenvalues EBANDS = -2183.59016197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.75172101 eV
energy without entropy = -425.76341049 energy(sigma->0) = -425.75561751
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.8529749E+01 (-0.8412483E+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 268,
dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem
Tr[quadrupol] -14409.397913
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010589 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64163601
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -402159.99781055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.09350360
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01099202
eigenvalues EBANDS = -2192.11921338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.28146989 eV
energy without entropy = -434.29246191 energy(sigma->0) = -434.28513389
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11048
total energy-change (2. order) :-0.2845044E+00 (-0.2837456E+00)
number of electron 674.0000009 magnetization 69.8224346
augmentation part 188.6317946 magnetization 54.2987862
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem
Tr[quadrupol] -14409.397913
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99770E+01 rms(broyden)= 0.99767E+01
rms(prec ) = 0.10046E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64163601
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -402159.99781055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.09350360
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01110446
eigenvalues EBANDS = -2192.40383024
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.56597430 eV
energy without entropy = -434.57707876 energy(sigma->0) = -434.56967579
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9699
total energy-change (2. order) : 0.5380778E+02 (-0.1092929E+02)
number of electron 674.0000009 magnetization 66.7482847
augmentation part 198.8667208 magnetization 48.4880437
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.339708 electrons x Angstroem
Tr[quadrupol] -14399.230441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003376 eV
added-field ion interaction 17.187603 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68839E+01 rms(broyden)= 0.68835E+01
rms(prec ) = 0.71785E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9936
0.9936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.83645191
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401392.69982482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.59141463
PAW double counting = 52093.81658288 -50385.35673903
entropy T*S EENTRO = 0.00365471
eigenvalues EBANDS = -2840.18723297
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.75819397 eV
energy without entropy = -380.76184868 energy(sigma->0) = -380.75941221
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10509
total energy-change (2. order) :-0.2389813E+03 (-0.2442629E+02)
number of electron 674.0000009 magnetization 64.8365269
augmentation part 187.6281635 magnetization 46.5854050
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -4.446977 electrons x Angstroem
Tr[quadrupol] -14414.558521
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.578540 eV
added-field ion interaction -171.923318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12333E+02 rms(broyden)= 0.12333E+02
rms(prec ) = 0.15406E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7278
1.2290 0.2266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1181.15036823
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -402225.88252314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.08796902
PAW double counting = 56737.72634848 -55070.17914510
entropy T*S EENTRO = -0.00278774
eigenvalues EBANDS = -2001.87721399
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -619.73948552 eV
energy without entropy = -619.73669778 energy(sigma->0) = -619.73855627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10281
total energy-change (2. order) : 0.1073648E+03 (-0.1046008E+02)
number of electron 674.0000010 magnetization 62.5879132
augmentation part 197.4797561 magnetization 49.0572413
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 3.399259 electrons x Angstroem
Tr[quadrupol] -14418.234208
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.338043 eV
added-field ion interaction 141.559897 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90003E+01 rms(broyden)= 0.89999E+01
rms(prec ) = 0.10849E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7096
1.5567 0.4031 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1494.87407908
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401838.44972391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.15117287
PAW double counting = 59208.41589943 -57569.01676280
entropy T*S EENTRO = -0.00692734
eigenvalues EBANDS = -2568.57995958
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -512.37472352 eV
energy without entropy = -512.36779618 energy(sigma->0) = -512.37241441
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10292
total energy-change (2. order) : 0.1179104E+03 (-0.6339112E+01)
number of electron 674.0000009 magnetization 60.3319615
augmentation part 202.0885176 magnetization 47.7965691
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.098182 electrons x Angstroem
Tr[quadrupol] -14395.989647
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000282 eV
added-field ion interaction 3.209898 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45376E+01 rms(broyden)= 0.45371E+01
rms(prec ) = 0.57392E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7462
1.8407 0.6286 0.3812 0.1343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.86184166
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401294.48213438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.68788863
PAW double counting = 61376.57966355 -59760.56967353
entropy T*S EENTRO = -0.00482258
eigenvalues EBANDS = -2835.77458635
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.46432428 eV
energy without entropy = -394.45950170 energy(sigma->0) = -394.46271675
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10067
total energy-change (2. order) : 0.1601959E+02 (-0.2181523E+01)
number of electron 674.0000010 magnetization 58.5657384
augmentation part 201.4697928 magnetization 40.7857612
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.341302 electrons x Angstroem
Tr[quadrupol] -14409.023930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003408 eV
added-field ion interaction 13.194980 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31456E+01 rms(broyden)= 0.31454E+01
rms(prec ) = 0.38934E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7407
2.0966 0.6829 0.3959 0.3959 0.1323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.84379744
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401635.69962387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.31490812
PAW double counting = 61623.51036628 -60002.03609125
entropy T*S EENTRO = -0.00017180
eigenvalues EBANDS = -2496.61542209
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.44473843 eV
energy without entropy = -378.44456664 energy(sigma->0) = -378.44468117
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9996
total energy-change (2. order) :-0.3381080E+01 (-0.1175088E+01)
number of electron 674.0000010 magnetization 57.2011859
augmentation part 201.1877488 magnetization 40.6646562
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.352584 electrons x Angstroem
Tr[quadrupol] -14403.677786
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003637 eV
added-field ion interaction -10.475220 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27771E+01 rms(broyden)= 0.27768E+01
rms(prec ) = 0.35472E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7004
2.1088 0.6807 0.6807 0.1311 0.3006 0.3006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.17336873
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401564.41447870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.89109247
PAW double counting = 62266.04333892 -60649.33904272
entropy T*S EENTRO = -0.00118570
eigenvalues EBANDS = -2541.41640990
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.82581818 eV
energy without entropy = -381.82463248 energy(sigma->0) = -381.82542294
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9960
total energy-change (2. order) : 0.3698879E+01 (-0.4357510E+00)
number of electron 674.0000010 magnetization 56.1775417
augmentation part 200.6109093 magnetization 39.9472023
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.601651 electrons x Angstroem
Tr[quadrupol] -14408.720249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010590 eV
added-field ion interaction 17.874950 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18834E+01 rms(broyden)= 0.18832E+01
rms(prec ) = 0.22850E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6778
1.9386 0.8460 0.8460 0.3851 0.3851 0.1303 0.2133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.51658579
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401681.82796873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.66763168
PAW double counting = 62293.45955459 -60675.14085241
entropy T*S EENTRO = 0.00158333
eigenvalues EBANDS = -2450.04097211
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.12693915 eV
energy without entropy = -378.12852247 energy(sigma->0) = -378.12746692
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10123
total energy-change (2. order) : 0.1018466E+01 (-0.1312461E+00)
number of electron 674.0000010 magnetization 54.9421576
augmentation part 200.6139328 magnetization 38.4426106
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.365438 electrons x Angstroem
Tr[quadrupol] -14407.253829
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003907 eV
added-field ion interaction 8.676440 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11239E+01 rms(broyden)= 0.11238E+01
rms(prec ) = 0.11876E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6552
1.9334 0.9086 0.9086 0.3875 0.3875 0.3725 0.1305 0.2129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.32475852
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401656.92129089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.56296653
PAW double counting = 61986.94110044 -60365.50192325
entropy T*S EENTRO = -0.00351629
eigenvalues EBANDS = -2467.74806666
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.10847287 eV
energy without entropy = -377.10495658 energy(sigma->0) = -377.10730078
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10242
total energy-change (2. order) :-0.2613878E+01 (-0.6886765E-01)
number of electron 674.0000010 magnetization 52.0610435
augmentation part 200.6922901 magnetization 36.0190605
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.350027 electrons x Angstroem
Tr[quadrupol] -14406.411109
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003584 eV
added-field ion interaction 10.399242 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95216E+00 rms(broyden)= 0.95213E+00
rms(prec ) = 0.97976E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7215
2.0481 1.1720 1.1720 0.6711 0.4021 0.4021 0.1304 0.2758 0.2195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.04788350
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401638.41208569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.34995745
PAW double counting = 61939.80724965 -60317.97590376
entropy T*S EENTRO = -0.00369082
eigenvalues EBANDS = -2488.77326000
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.72235096 eV
energy without entropy = -379.71866014 energy(sigma->0) = -379.72112069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10490
total energy-change (2. order) :-0.4355421E+01 (-0.6852726E-01)
number of electron 674.0000010 magnetization 49.2911466
augmentation part 200.8572321 magnetization 33.7785186
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.421134 electrons x Angstroem
Tr[quadrupol] -14405.329475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005189 eV
added-field ion interaction 11.255326 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10653E+01 rms(broyden)= 0.10652E+01
rms(prec ) = 0.12064E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7231
2.1258 1.2237 1.2237 0.8098 0.4328 0.4328 0.3857 0.1304 0.2115 0.2548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.90236308
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401618.41343250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.37524618
PAW double counting = 62111.07395190 -60490.97738021
entropy T*S EENTRO = -0.00162036
eigenvalues EBANDS = -2509.27439893
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.07777211 eV
energy without entropy = -384.07615175 energy(sigma->0) = -384.07723199
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10798
total energy-change (2. order) :-0.2877019E+01 (-0.7687651E-01)
number of electron 674.0000010 magnetization 46.5726682
augmentation part 200.6736279 magnetization 31.3759925
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.586558 electrons x Angstroem
Tr[quadrupol] -14405.895190
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010065 eV
added-field ion interaction 15.676482 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80837E+00 rms(broyden)= 0.80835E+00
rms(prec ) = 0.85275E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7285
2.1290 1.3638 1.0948 1.0948 0.6025 0.3950 0.3950 0.3756 0.1304 0.2164
0.2164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.31864258
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401642.96914154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.51203750
PAW double counting = 62199.75740526 -60580.03745309
entropy T*S EENTRO = -0.00331160
eigenvalues EBANDS = -2489.77046912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.95479129 eV
energy without entropy = -386.95147970 energy(sigma->0) = -386.95368743
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11283
total energy-change (2. order) :-0.4150271E+01 (-0.1019429E+00)
number of electron 674.0000010 magnetization 44.3759317
augmentation part 200.4211831 magnetization 30.0558928
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.608811 electrons x Angstroem
Tr[quadrupol] -14406.588401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010843 eV
added-field ion interaction 16.271219 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67534E+00 rms(broyden)= 0.67532E+00
rms(prec ) = 0.69650E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7345
1.9389 1.9389 1.0768 1.0768 0.5882 0.5882 0.3893 0.3893 0.1304 0.2707
0.2188 0.2074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.91260091
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401674.02427346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.91668478
PAW double counting = 62153.66178204 -60533.10566601
entropy T*S EENTRO = -0.01332831
eigenvalues EBANDS = -2461.69036113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.10506246 eV
energy without entropy = -391.09173415 energy(sigma->0) = -391.10061969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11022
total energy-change (2. order) :-0.2713802E+01 (-0.5966623E-01)
number of electron 674.0000010 magnetization 40.0954262
augmentation part 200.2923440 magnetization 26.2615032
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.550952 electrons x Angstroem
Tr[quadrupol] -14407.647259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008880 eV
added-field ion interaction 27.875551 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59333E+00 rms(broyden)= 0.59332E+00
rms(prec ) = 0.62111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7935
2.3395 2.3395 1.0739 1.0739 0.7521 0.7521 0.4078 0.4078 0.3551 0.1304
0.2594 0.2146 0.2096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.51889654
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401692.21202871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.15073605
PAW double counting = 62071.11366825 -60449.82693827
entropy T*S EENTRO = -0.01606072
eigenvalues EBANDS = -2456.78463666
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.81886481 eV
energy without entropy = -393.80280409 energy(sigma->0) = -393.81351124
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12265
total energy-change (2. order) :-0.4939642E+01 (-0.1783678E+00)
number of electron 674.0000010 magnetization 34.1389332
augmentation part 200.2127275 magnetization 21.8592407
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.394456 electrons x Angstroem
Tr[quadrupol] -14408.495064
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004552 eV
added-field ion interaction 23.488322 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67091E+00 rms(broyden)= 0.67089E+00
rms(prec ) = 0.78156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8696
2.9126 2.9126 1.1775 1.1775 0.7485 0.7485 0.5799 0.3941 0.3941 0.1304
0.3265 0.2505 0.2152 0.2070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.13599572
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401713.30319299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.00922261
PAW double counting = 61942.80311029 -60320.83943214
entropy T*S EENTRO = -0.01520716
eigenvalues EBANDS = -2433.78650215
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.75850709 eV
energy without entropy = -398.74329994 energy(sigma->0) = -398.75343804
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13048
total energy-change (2. order) :-0.5324497E+01 (-0.2990440E+00)
number of electron 674.0000010 magnetization 30.2401463
augmentation part 200.0447110 magnetization 20.2104270
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.237145 electrons x Angstroem
Tr[quadrupol] -14410.430655
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001645 eV
added-field ion interaction 12.705969 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57320E+00 rms(broyden)= 0.57319E+00
rms(prec ) = 0.63428E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8931
4.0598 2.5305 1.2070 1.2070 0.7891 0.7891 0.5797 0.3971 0.3971 0.3752
0.1304 0.2633 0.2467 0.2179 0.2064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.35654895
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401754.44837389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.41147674
PAW double counting = 61757.11553485 -60134.05369787
entropy T*S EENTRO = -0.01286760
eigenvalues EBANDS = -2384.68912350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.08300359 eV
energy without entropy = -404.07013600 energy(sigma->0) = -404.07871440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12057
total energy-change (2. order) :-0.3518136E+01 (-0.1089663E+00)
number of electron 674.0000010 magnetization 26.7688335
augmentation part 199.9232339 magnetization 18.1388413
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.172619 electrons x Angstroem
Tr[quadrupol] -14411.624246
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000872 eV
added-field ion interaction 7.703632 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46986E+00 rms(broyden)= 0.46985E+00
rms(prec ) = 0.48714E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8855
4.5030 2.4415 1.2292 1.2292 0.8212 0.8212 0.4861 0.4861 0.4161 0.4161
0.1304 0.2996 0.2597 0.2235 0.2040 0.2010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.35498558
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401776.61286397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.58365410
PAW double counting = 61682.00179388 -60058.71199219
entropy T*S EENTRO = -0.01736193
eigenvalues EBANDS = -2358.43685371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.60113952 eV
energy without entropy = -407.58377759 energy(sigma->0) = -407.59535221
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11608
total energy-change (2. order) :-0.2385445E+01 (-0.6939800E-01)
number of electron 674.0000010 magnetization 23.6044554
augmentation part 199.8846040 magnetization 16.5004055
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.122248 electrons x Angstroem
Tr[quadrupol] -14412.438376
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000437 eV
added-field ion interaction 3.996726 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45861E+00 rms(broyden)= 0.45861E+00
rms(prec ) = 0.46753E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8619
4.6265 2.4633 1.2613 1.2613 0.7784 0.7784 0.5047 0.5047 0.3959 0.3959
0.3497 0.3497 0.1304 0.2487 0.2090 0.2090 0.1858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.64851374
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401784.07129367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.58585511
PAW double counting = 61653.22026397 -60030.26517913
entropy T*S EENTRO = -0.02984695
eigenvalues EBANDS = -2347.31239637
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.98658458 eV
energy without entropy = -409.95673763 energy(sigma->0) = -409.97663559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11399
total energy-change (2. order) :-0.1444702E+01 (-0.4487925E-01)
number of electron 674.0000010 magnetization 24.6936513
augmentation part 199.8745112 magnetization 19.2574794
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.040944 electrons x Angstroem
Tr[quadrupol] -14412.951110
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000049 eV
added-field ion interaction 1.094279 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50774E+00 rms(broyden)= 0.50774E+00
rms(prec ) = 0.51866E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8786
4.7675 2.2840 0.8832 1.1593 1.1593 0.9369 0.9369 0.5946 0.5946 0.3965
0.3965 0.3970 0.1304 0.3163 0.2516 0.2145 0.2075 0.1875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.74645566
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401784.81131004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.35174481
PAW double counting = 61610.65686030 -59987.92948941
entropy T*S EENTRO = -0.03024094
eigenvalues EBANDS = -2343.65280610
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.43128700 eV
energy without entropy = -411.40104606 energy(sigma->0) = -411.42120669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10291
total energy-change (2. order) : 0.1708639E+00 (-0.5338878E-02)
number of electron 674.0000010 magnetization 26.7709588
augmentation part 199.8935070 magnetization 20.6899820
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.074550 electrons x Angstroem
Tr[quadrupol] -14412.702271
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000163 eV
added-field ion interaction 1.992444 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50185E+00 rms(broyden)= 0.50185E+00
rms(prec ) = 0.51497E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9416
5.1568 2.0102 2.1913 1.1296 1.1296 1.0354 1.0354 0.6812 0.6812 0.4723
0.3936 0.3936 0.1304 0.3201 0.2707 0.2512 0.2156 0.2071 0.1859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.64450705
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401782.93194073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.47219452
PAW double counting = 61640.98019072 -60018.38664017
entropy T*S EENTRO = -0.03157470
eigenvalues EBANDS = -2346.24465851
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.26042310 eV
energy without entropy = -411.22884840 energy(sigma->0) = -411.24989820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11128
total energy-change (2. order) : 0.5239090E+00 (-0.1230293E-01)
number of electron 674.0000010 magnetization 29.3599228
augmentation part 199.9622440 magnetization 21.9688485
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.109773 electrons x Angstroem
Tr[quadrupol] -14412.178315
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000353 eV
added-field ion interaction 3.261353 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52359E+00 rms(broyden)= 0.52359E+00
rms(prec ) = 0.55372E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0140
5.5962 3.3246 2.2232 1.2619 1.2619 1.0198 1.0198 0.6953 0.6953 0.5324
0.3936 0.3936 0.1304 0.3405 0.3106 0.2525 0.2068 0.2147 0.2209 0.1859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.91322618
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401775.01395387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.01643749
PAW double counting = 61683.89475975 -60061.60692204
entropy T*S EENTRO = -0.02509483
eigenvalues EBANDS = -2355.15246553
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.73651412 eV
energy without entropy = -410.71141930 energy(sigma->0) = -410.72814918
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10904
total energy-change (2. order) : 0.3008508E+00 (-0.1082198E-01)
number of electron 674.0000010 magnetization 32.6361855
augmentation part 199.9898982 magnetization 23.8914100
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.120661 electrons x Angstroem
Tr[quadrupol] -14411.800549
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000426 eV
added-field ion interaction 3.584814 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53818E+00 rms(broyden)= 0.53818E+00
rms(prec ) = 0.57378E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0607
5.6240 4.8163 2.2756 1.3497 1.3497 1.0119 1.0119 0.6790 0.6790 0.5108
0.3947 0.3947 0.4054 0.1304 0.3105 0.2846 0.2505 0.2151 0.2068 0.1916
0.1836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.23661375
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401770.16783441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.50502675
PAW double counting = 61688.90534825 -60066.57946980
entropy T*S EENTRO = -0.01179206
eigenvalues EBANDS = -2360.56105447
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.43566327 eV
energy without entropy = -410.42387121 energy(sigma->0) = -410.43173259
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10724
total energy-change (2. order) : 0.2949389E+00 (-0.9690557E-02)
number of electron 674.0000010 magnetization 27.3282518
augmentation part 199.9673949 magnetization 17.5999853
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.140111 electrons x Angstroem
Tr[quadrupol] -14411.445112
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000574 eV
added-field ion interaction 4.162687 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58766E+00 rms(broyden)= 0.58765E+00
rms(prec ) = 0.60941E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9835
6.3896 2.8552 2.2515 1.3499 1.3499 1.0142 1.0142 0.5045 0.7543 0.5956
0.5956 0.3955 0.3955 0.4016 0.1304 0.3131 0.2787 0.2508 0.2153 0.2070
0.1906 0.1836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.81433831
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401768.40621021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.00041299
PAW double counting = 61700.20151845 -60077.73165657
entropy T*S EENTRO = -0.00940174
eigenvalues EBANDS = -2363.24722433
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.14072439 eV
energy without entropy = -410.13132265 energy(sigma->0) = -410.13759048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11514
total energy-change (2. order) :-0.8570207E+00 (-0.2216815E-01)
number of electron 674.0000010 magnetization 18.7940002
augmentation part 199.9577300 magnetization 10.7924198
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.075126 electrons x Angstroem
Tr[quadrupol] -14412.146430
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000165 eV
added-field ion interaction 1.783693 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51767E+00 rms(broyden)= 0.51767E+00
rms(prec ) = 0.55050E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1504
10.0355 1.9463 1.9463 2.0766 1.4865 1.4865 1.0118 1.0118 0.7153 0.7153
0.5666 0.5666 0.3965 0.3965 0.1304 0.3567 0.3153 0.2565 0.2500 0.2154
0.2071 0.1883 0.1819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.43575325
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401773.09223464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.02189497
PAW double counting = 61639.10023814 -60016.57138853
entropy T*S EENTRO = -0.01546157
eigenvalues EBANDS = -2356.11404542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.99774508 eV
energy without entropy = -410.98228350 energy(sigma->0) = -410.99259122
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13665
total energy-change (2. order) :-0.1155333E+01 (-0.7676267E-01)
number of electron 674.0000010 magnetization 12.1362272
augmentation part 199.9121394 magnetization 8.1529441
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.011053 electrons x Angstroem
Tr[quadrupol] -14413.493149
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.229444 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62407E+00 rms(broyden)= 0.62404E+00
rms(prec ) = 0.63794E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2718
13.0226 2.2741 2.2741 2.0687 1.4876 1.4876 0.9875 0.9875 0.7745 0.7745
0.5784 0.5784 0.3949 0.3949 0.3855 0.1304 0.3139 0.3139 0.2537 0.2472
0.2152 0.2071 0.1881 0.1821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.42277829
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401778.68724730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.85524056
PAW double counting = 61580.55090893 -59958.25897497
entropy T*S EENTRO = -0.01997689
eigenvalues EBANDS = -2348.25330519
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.15307785 eV
energy without entropy = -412.13310097 energy(sigma->0) = -412.14641889
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12257
total energy-change (2. order) :-0.1564518E+01 (-0.2369029E-01)
number of electron 674.0000010 magnetization 6.9362379
augmentation part 199.8851945 magnetization 5.0662094
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.059858 electrons x Angstroem
Tr[quadrupol] -14414.231332
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000105 eV
added-field ion interaction -1.242596 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54054E+00 rms(broyden)= 0.54053E+00
rms(prec ) = 0.55585E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3411
15.5737 2.3702 2.3702 2.0849 1.4425 1.4425 0.9397 0.9397 0.8327 0.8327
0.5884 0.5884 0.4339 0.3940 0.3940 0.1304 0.3334 0.3250 0.2537 0.2434
0.2070 0.2167 0.2187 0.1886 0.1818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.40952509
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401775.28263025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.18664829
PAW double counting = 61543.75262410 -59921.49581254
entropy T*S EENTRO = 0.01013635
eigenvalues EBANDS = -2350.53558577
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.71759601 eV
energy without entropy = -413.72773236 energy(sigma->0) = -413.72097479
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11416
total energy-change (2. order) :-0.7692018E+00 (-0.1358455E-01)
number of electron 674.0000010 magnetization 5.3412170
augmentation part 199.9059702 magnetization 4.1547111
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.105585 electrons x Angstroem
Tr[quadrupol] -14414.698102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000326 eV
added-field ion interaction -2.191829 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34565E+00 rms(broyden)= 0.34565E+00
rms(prec ) = 0.35602E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3216
16.1775 2.3814 2.3814 2.0658 1.4255 1.4255 0.8994 0.8994 0.8479 0.8479
0.5912 0.5912 0.3863 0.3863 0.3847 0.3596 0.3596 0.1304 0.2930 0.2757
0.2514 0.2157 0.2070 0.2070 0.1874 0.1822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.46006981
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401769.08957226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.29041613
PAW double counting = 61502.27961304 -59879.95603990
entropy T*S EENTRO = 0.01242354
eigenvalues EBANDS = -2355.72120691
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.48679782 eV
energy without entropy = -414.49922137 energy(sigma->0) = -414.49093901
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10502
total energy-change (2. order) :-0.9209133E-01 (-0.3482261E-02)
number of electron 674.0000010 magnetization 6.7913952
augmentation part 199.9355969 magnetization 5.9165300
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.149833 electrons x Angstroem
Tr[quadrupol] -14414.727503
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000657 eV
added-field ion interaction -8.921996 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29588E+00 rms(broyden)= 0.29588E+00
rms(prec ) = 0.30488E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2996
15.7926 2.4941 2.4941 1.8681 1.5209 1.5209 0.9263 0.9263 0.7484 0.7484
0.7507 0.7507 0.5832 0.5832 0.3952 0.3952 0.3723 0.1304 0.3106 0.3106
0.2535 0.2486 0.2153 0.2071 0.1881 0.1822 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.72957294
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401761.82453246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.12364577
PAW double counting = 61491.35446967 -59869.08224618
entropy T*S EENTRO = 0.00781796
eigenvalues EBANDS = -2356.12511557
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.57888916 eV
energy without entropy = -414.58670712 energy(sigma->0) = -414.58149515
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10461
total energy-change (2. order) :-0.1476740E+00 (-0.2194310E-02)
number of electron 674.0000010 magnetization 6.4135282
augmentation part 199.9613732 magnetization 5.3565688
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.097035 electrons x Angstroem
Tr[quadrupol] -14414.287328
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000275 eV
added-field ion interaction -7.804697 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27864E+00 rms(broyden)= 0.27864E+00
rms(prec ) = 0.28888E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3732
17.5084 2.5727 2.5727 2.0816 2.0816 1.3023 1.0279 1.0279 0.9529 0.9529
0.7432 0.7432 0.5596 0.5596 0.3959 0.3959 0.4235 0.3605 0.1304 0.3150
0.2748 0.2533 0.2503 0.2153 0.2071 0.1883 0.1820 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.84725330
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401748.68978543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.90373200
PAW double counting = 61541.15129588 -59919.30346754
entropy T*S EENTRO = 0.00990913
eigenvalues EBANDS = -2369.88299923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.72656318 eV
energy without entropy = -414.73647231 energy(sigma->0) = -414.72986622
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11282
total energy-change (2. order) :-0.5947790E+00 (-0.4291319E-02)
number of electron 674.0000010 magnetization 3.4057748
augmentation part 200.0077254 magnetization 2.4373920
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.063923 electrons x Angstroem
Tr[quadrupol] -14413.278060
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000120 eV
added-field ion interaction -3.424910 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21919E+00 rms(broyden)= 0.21919E+00
rms(prec ) = 0.22745E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4393
20.1993 2.3953 2.3953 2.2503 2.2503 1.3045 1.1087 1.1087 0.9564 0.9564
0.7214 0.7214 0.5871 0.5871 0.5254 0.3965 0.3965 0.3849 0.1304 0.3254
0.3099 0.2661 0.2531 0.2470 0.2153 0.2071 0.1882 0.1821 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.22719564
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401710.50992599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.01791589
PAW double counting = 61626.73266500 -60005.75262078
entropy T*S EENTRO = 0.00933181
eigenvalues EBANDS = -2411.28340244
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.32134213 eV
energy without entropy = -415.33067395 energy(sigma->0) = -415.32445274
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11226
total energy-change (2. order) :-0.3897975E+00 (-0.4184295E-02)
number of electron 674.0000010 magnetization 1.9242833
augmentation part 200.0656140 magnetization 1.5170759
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.025599 electrons x Angstroem
Tr[quadrupol] -14412.835085
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction -1.829802 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17035E+00 rms(broyden)= 0.17034E+00
rms(prec ) = 0.18480E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4562
21.4459 2.3253 2.3253 2.3624 2.3624 1.3012 1.2203 1.2203 0.9602 0.9602
0.7419 0.7419 0.5937 0.5937 0.5996 0.3963 0.3963 0.4152 0.1304 0.3447
0.3139 0.2799 0.2521 0.2498 0.2153 0.2071 0.1820 0.1887 0.1912 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.82240417
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401683.75317118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.40923740
PAW double counting = 61623.96812648 -60003.23499924
entropy T*S EENTRO = 0.00513794
eigenvalues EBANDS = -2439.16537393
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.71113964 eV
energy without entropy = -415.71627757 energy(sigma->0) = -415.71285228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10622
total energy-change (2. order) :-0.7812324E-01 (-0.1970357E-02)
number of electron 674.0000010 magnetization 1.9785485
augmentation part 200.1139319 magnetization 1.8683458
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.005755 electrons x Angstroem
Tr[quadrupol] -14412.249221
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.274003 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13270E+00 rms(broyden)= 0.13270E+00
rms(prec ) = 0.15033E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4336
21.5200 2.4289 2.4289 2.3261 2.3261 1.2987 1.2987 1.3005 0.9815 0.9815
0.7376 0.7376 0.6430 0.5907 0.5907 0.3958 0.3958 0.4319 0.1304 0.3491
0.3194 0.3194 0.2619 0.2581 0.2504 0.2153 0.2071 0.1883 0.1819 0.1761
0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.92622765
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401660.50826069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.17433117
PAW double counting = 61628.97151735 -60008.41959203
entropy T*S EENTRO = 0.00138237
eigenvalues EBANDS = -2464.17236743
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78926288 eV
energy without entropy = -415.79064525 energy(sigma->0) = -415.78972367
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10503
total energy-change (2. order) :-0.9634090E-01 (-0.1076350E-02)
number of electron 674.0000010 magnetization 2.2997115
augmentation part 200.1361655 magnetization 2.1963869
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.061809 electrons x Angstroem
Tr[quadrupol] -14411.440444
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000112 eV
added-field ion interaction 2.205176 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11781E+00 rms(broyden)= 0.11781E+00
rms(prec ) = 0.14312E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4255
21.5971 2.5640 2.5640 2.2525 2.2525 1.3896 1.3333 1.3333 1.0072 1.0072
0.7678 0.7678 0.6579 0.6579 0.5987 0.5227 0.5227 0.3959 0.3959 0.3651
0.1304 0.3219 0.3085 0.2669 0.2513 0.2513 0.2153 0.2071 0.1882 0.1820
0.1714 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.85728971
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401638.91384823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.00629321
PAW double counting = 61650.36029951 -60029.94225745
entropy T*S EENTRO = 0.00176157
eigenvalues EBANDS = -2487.49264081
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.88560378 eV
energy without entropy = -415.88736535 energy(sigma->0) = -415.88619097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11253
total energy-change (2. order) : 0.4935813E-02 (-0.1529098E-02)
number of electron 674.0000010 magnetization 1.8016916
augmentation part 200.1462242 magnetization 1.6202834
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.129647 electrons x Angstroem
Tr[quadrupol] -14410.240286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000492 eV
added-field ion interaction 4.238625 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10030E+00 rms(broyden)= 0.10030E+00
rms(prec ) = 0.11106E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4263
22.0573 2.7161 2.7161 2.1970 2.1970 1.8453 1.1004 1.1004 1.0188 1.0188
0.8814 0.8814 0.7846 0.7846 0.5424 0.5424 0.5170 0.3964 0.3964 0.3993
0.1304 0.3462 0.3181 0.2865 0.2610 0.2506 0.2506 0.2153 0.2071 0.1882
0.1820 0.1711 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.89035883
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401610.22925849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96137033
PAW double counting = 61673.55005171 -60053.13987627
entropy T*S EENTRO = 0.00091544
eigenvalues EBANDS = -2518.15172822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.88066797 eV
energy without entropy = -415.88158341 energy(sigma->0) = -415.88097311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11103
total energy-change (2. order) :-0.6141690E-01 (-0.9716086E-03)
number of electron 674.0000010 magnetization 1.2539316
augmentation part 200.1576297 magnetization 1.1429472
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.186466 electrons x Angstroem
Tr[quadrupol] -14409.091947
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001017 eV
added-field ion interaction 4.427185 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77027E-01 rms(broyden)= 0.77025E-01
rms(prec ) = 0.84605E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4368
22.5281 2.8352 2.8352 2.1864 2.1864 2.1682 1.1516 1.1516 1.0923 1.0923
0.9144 0.9144 0.7654 0.7654 0.5433 0.5433 0.5356 0.5356 0.3957 0.3957
0.1304 0.3626 0.3356 0.3123 0.2874 0.2566 0.2500 0.2500 0.2153 0.2071
0.1882 0.1820 0.1712 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.07839300
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401581.42812887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.84752880
PAW double counting = 61665.27999896 -60044.63220363
entropy T*S EENTRO = 0.00102948
eigenvalues EBANDS = -2547.32620133
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.94208486 eV
energy without entropy = -415.94311434 energy(sigma->0) = -415.94242802
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10882
total energy-change (2. order) :-0.1373902E+00 (-0.6094134E-03)
number of electron 674.0000010 magnetization 0.9760736
augmentation part 200.1703730 magnetization 0.9509330
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.217303 electrons x Angstroem
Tr[quadrupol] -14408.641155
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001381 eV
added-field ion interaction 8.401085 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70565E-01 rms(broyden)= 0.70563E-01
rms(prec ) = 0.84133E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4398
22.8390 2.9348 2.9348 2.5286 2.1946 2.1946 1.1729 1.1729 1.1711 1.1711
0.9318 0.9318 0.7730 0.7730 0.5847 0.5847 0.5501 0.5501 0.3956 0.3956
0.3739 0.3585 0.1304 0.3153 0.3014 0.2639 0.2506 0.2506 0.2153 0.2071
0.2334 0.1882 0.1820 0.1711 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.05192855
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401563.85163715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.66548110
PAW double counting = 61653.56609988 -60032.76224285
entropy T*S EENTRO = 0.00133034
eigenvalues EBANDS = -2568.98793365
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.07947505 eV
energy without entropy = -416.08080539 energy(sigma->0) = -416.07991850
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11501
total energy-change (2. order) :-0.7554718E-01 (-0.7164686E-03)
number of electron 674.0000010 magnetization 0.8209134
augmentation part 200.1816145 magnetization 0.8212025
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.251719 electrons x Angstroem
Tr[quadrupol] -14407.917483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001854 eV
added-field ion interaction 11.233700 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66242E-01 rms(broyden)= 0.66241E-01
rms(prec ) = 0.74833E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4281
22.9638 3.3707 2.6781 2.6781 2.2017 2.2017 1.4024 1.1754 1.1754 1.1009
0.9310 0.9310 0.7845 0.7845 0.6029 0.6029 0.5635 0.5635 0.3960 0.3960
0.4295 0.3636 0.1304 0.3266 0.3119 0.2765 0.2567 0.2498 0.2498 0.2153
0.2071 0.1882 0.1820 0.1711 0.1676 0.1800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.88407184
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401542.43109930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.53137168
PAW double counting = 61655.45183382 -60034.58446988
entropy T*S EENTRO = 0.00158563
eigenvalues EBANDS = -2593.24581474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15502223 eV
energy without entropy = -416.15660786 energy(sigma->0) = -416.15555077
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11321
total energy-change (2. order) :-0.4690711E-01 (-0.5554396E-03)
number of electron 674.0000010 magnetization 0.8976691
augmentation part 200.1860941 magnetization 0.8934740
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.274766 electrons x Angstroem
Tr[quadrupol] -14407.215355
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002209 eV
added-field ion interaction 12.262230 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45451E-01 rms(broyden)= 0.45449E-01
rms(prec ) = 0.46636E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4410
22.8590 4.7070 2.4119 2.4119 2.2008 2.2008 1.9644 1.1498 1.1498 0.9234
0.9234 1.0111 0.8867 0.7806 0.7806 0.6895 0.5960 0.5960 0.4860 0.3959
0.3959 0.3638 0.3638 0.1304 0.3159 0.3020 0.2725 0.2536 0.2484 0.2484
0.2153 0.2071 0.1882 0.1820 0.1713 0.1672 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.91224669
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401524.70885714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43883889
PAW double counting = 61662.14602564 -60041.25948415
entropy T*S EENTRO = 0.00122893
eigenvalues EBANDS = -2611.96942692
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20192934 eV
energy without entropy = -416.20315827 energy(sigma->0) = -416.20233898
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11818
total energy-change (2. order) :-0.6384386E-01 (-0.7958462E-03)
number of electron 674.0000010 magnetization 0.8313837
augmentation part 200.1790106 magnetization 0.7528056
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.286542 electrons x Angstroem
Tr[quadrupol] -14406.390107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002402 eV
added-field ion interaction 11.932857 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48708E-01 rms(broyden)= 0.48707E-01
rms(prec ) = 0.53646E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4534
22.9104 5.4552 2.5489 2.5489 2.2035 2.2035 2.0685 1.1616 1.1616 1.0886
1.0886 0.9228 0.9228 0.7806 0.7806 0.6410 0.5927 0.5927 0.4711 0.4711
0.3960 0.3960 0.3920 0.3612 0.1304 0.3168 0.3009 0.2701 0.2539 0.2490
0.2490 0.2153 0.2071 0.1882 0.1820 0.1712 0.1673 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.58268052
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401507.25231295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33639285
PAW double counting = 61677.68008873 -60056.83580073
entropy T*S EENTRO = 0.00093293
eigenvalues EBANDS = -2629.01525326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26577320 eV
energy without entropy = -416.26670613 energy(sigma->0) = -416.26608418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11199
total energy-change (2. order) :-0.6184107E-01 (-0.3843112E-03)
number of electron 674.0000010 magnetization 0.3656211
augmentation part 200.1764285 magnetization 0.2652214
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.288055 electrons x Angstroem
Tr[quadrupol] -14406.045791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002427 eV
added-field ion interaction 11.995871 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38789E-01 rms(broyden)= 0.38789E-01
rms(prec ) = 0.40348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4916
23.3312 6.6583 2.7123 2.7123 2.2082 2.2082 2.0959 1.2765 1.2765 1.1597
1.1597 0.9229 0.9229 0.8033 0.8033 0.6047 0.6047 0.6164 0.6164 0.5509
0.3960 0.3960 0.3902 0.1304 0.3616 0.3271 0.3056 0.3056 0.2684 0.2545
0.2481 0.2481 0.2153 0.2071 0.1882 0.1820 0.1712 0.1673 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.64566864
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401499.68955057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25862046
PAW double counting = 61680.98365028 -60060.16353345
entropy T*S EENTRO = 0.00116237
eigenvalues EBANDS = -2636.60113071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32761427 eV
energy without entropy = -416.32877664 energy(sigma->0) = -416.32800172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11792
total energy-change (2. order) :-0.1371191E+00 (-0.5917049E-03)
number of electron 674.0000010 magnetization 0.2483139
augmentation part 200.1838933 magnetization 0.2101989
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.284427 electrons x Angstroem
Tr[quadrupol] -14405.674360
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002367 eV
added-field ion interaction 10.996135 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24581E-01 rms(broyden)= 0.24581E-01
rms(prec ) = 0.25781E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5094
23.3708 7.9212 2.7002 2.7002 2.2062 2.2062 2.2499 1.4839 1.1513 1.1513
1.1645 0.9209 0.9209 0.8433 0.8433 0.6985 0.6985 0.5786 0.5786 0.5406
0.5406 0.3959 0.3959 0.3753 0.3711 0.1304 0.3190 0.3118 0.2894 0.2683
0.2541 0.2483 0.2483 0.2153 0.2071 0.1882 0.1820 0.1712 0.1673 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.64599371
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401491.45163598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10923699
PAW double counting = 61674.98327654 -60054.16689963
entropy T*S EENTRO = 0.00125552
eigenvalues EBANDS = -2643.82345922
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46473335 eV
energy without entropy = -416.46598887 energy(sigma->0) = -416.46515186
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11302
total energy-change (2. order) :-0.9338815E-01 (-0.2691718E-03)
number of electron 674.0000010 magnetization 0.2029568
augmentation part 200.1870362 magnetization 0.1755105
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.286285 electrons x Angstroem
Tr[quadrupol] -14405.415273
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002398 eV
added-field ion interaction 11.067967 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24670E-01 rms(broyden)= 0.24670E-01
rms(prec ) = 0.27482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5303
23.3162 9.3177 2.7543 2.7543 2.2059 2.2059 2.4344 1.6041 1.1504 1.1504
0.9179 0.9179 1.0151 1.0151 0.9370 0.7650 0.7650 0.5880 0.5880 0.5579
0.5579 0.3959 0.3959 0.3823 0.3730 0.1304 0.3400 0.3150 0.3005 0.2764
0.2650 0.2539 0.2483 0.2483 0.2153 0.2071 0.1882 0.1820 0.1712 0.1673
0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.71779475
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401485.58257965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01148056
PAW double counting = 61677.64567528 -60056.86930923
entropy T*S EENTRO = 0.00121064
eigenvalues EBANDS = -2649.71989257
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55812150 eV
energy without entropy = -416.55933214 energy(sigma->0) = -416.55852504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11313
total energy-change (2. order) :-0.8713731E-01 (-0.2107652E-03)
number of electron 674.0000010 magnetization 0.1726869
augmentation part 200.1865186 magnetization 0.1438919
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.278026 electrons x Angstroem
Tr[quadrupol] -14405.291109
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002261 eV
added-field ion interaction 10.748681 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21143E-01 rms(broyden)= 0.21143E-01
rms(prec ) = 0.24191E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5363
23.3029 10.1952 2.8132 2.8132 2.2062 2.2062 2.4059 1.7244 1.1468 1.1468
1.1209 1.1209 0.9177 0.9177 0.9291 0.7749 0.7749 0.5944 0.5944 0.5680
0.5680 0.4840 0.3960 0.3960 0.3956 0.3666 0.1304 0.3280 0.3145 0.2976
0.2071 0.2153 0.2717 0.2551 0.2551 0.2483 0.2483 0.1882 0.1820 0.1712
0.1673 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.39864542
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401483.75857006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93315296
PAW double counting = 61677.69937313 -60056.95080633
entropy T*S EENTRO = 0.00116590
eigenvalues EBANDS = -2651.20571854
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64525880 eV
energy without entropy = -416.64642470 energy(sigma->0) = -416.64564744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10685
total energy-change (2. order) :-0.2921743E-01 (-0.4957699E-04)
number of electron 674.0000010 magnetization 0.1007228
augmentation part 200.1838046 magnetization 0.0742686
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.268755 electrons x Angstroem
Tr[quadrupol] -14405.301763
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002113 eV
added-field ion interaction 10.390266 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17849E-01 rms(broyden)= 0.17849E-01
rms(prec ) = 0.20694E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5472
23.3295 10.9827 2.8541 2.8541 2.2066 2.2066 2.2847 2.1355 1.1562 1.1562
1.1587 1.1587 1.1062 0.9193 0.9193 0.7942 0.7942 0.5955 0.5955 0.6275
0.6275 0.5187 0.3959 0.3959 0.4221 0.1304 0.3597 0.3597 0.3162 0.3084
0.2932 0.2153 0.2071 0.2693 0.2540 0.2487 0.2487 0.2469 0.1882 0.1820
0.1712 0.1673 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.04037865
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401484.77831708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91113996
PAW double counting = 61675.26735431 -60054.51100963
entropy T*S EENTRO = 0.00115654
eigenvalues EBANDS = -2649.84267770
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67447623 eV
energy without entropy = -416.67563277 energy(sigma->0) = -416.67486174
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11201
total energy-change (2. order) :-0.2240218E-01 (-0.5635715E-04)
number of electron 674.0000010 magnetization 0.0387766
augmentation part 200.1806587 magnetization 0.0241810
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.249520 electrons x Angstroem
Tr[quadrupol] -14405.359837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001821 eV
added-field ion interaction 8.902147 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13891E-01 rms(broyden)= 0.13891E-01
rms(prec ) = 0.17487E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5565
23.3721 11.6068 2.7386 2.7386 2.5761 2.5761 2.2067 2.2067 1.4677 1.1596
1.1596 1.0859 1.0859 0.9191 0.9191 0.7955 0.7955 0.6658 0.6658 0.5950
0.5950 0.5413 0.5413 0.3959 0.3959 0.3738 0.3738 0.1304 0.3375 0.3151
0.3038 0.2847 0.2153 0.2071 0.2691 0.2536 0.2484 0.2484 0.2449 0.1882
0.1820 0.1712 0.1673 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.55255057
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401488.13123154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90274372
PAW double counting = 61669.99107309 -60049.21419467
entropy T*S EENTRO = 0.00124818
eigenvalues EBANDS = -2645.03656649
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69687841 eV
energy without entropy = -416.69812660 energy(sigma->0) = -416.69729447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10582
total energy-change (2. order) :-0.1032012E-01 (-0.2343025E-04)
number of electron 674.0000010 magnetization -0.0231223
augmentation part 200.1780102 magnetization -0.0274536
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.237992 electrons x Angstroem
Tr[quadrupol] -14405.444709
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001657 eV
added-field ion interaction 8.490868 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91341E-02 rms(broyden)= 0.91337E-02
rms(prec ) = 0.11759E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5812
23.5985 11.5384 2.1439 2.1439 2.4893 2.3636 2.3636 1.3850 1.3850 1.3534
0.9695 0.9695 0.8143 0.8143 0.7104 0.7104 0.6389 0.5795 0.5795 0.4737
0.4421 0.1341 0.3895 0.3698 0.1662 0.1702 0.1706 0.1887 0.1821 0.2075
0.3348 0.3132 0.3159 0.3001 0.2799 0.2674 0.2420 0.2484 0.2484 0.2543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.14143683
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401490.83588118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90296188
PAW double counting = 61666.74868898 -60045.95406039
entropy T*S EENTRO = 0.00130965
eigenvalues EBANDS = -2641.94915302
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.70719853 eV
energy without entropy = -416.70850818 energy(sigma->0) = -416.70763508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10706
total energy-change (2. order) :-0.4698649E-02 (-0.2132714E-04)
number of electron 674.0000010 magnetization -0.0034777
augmentation part 200.1740272 magnetization 0.0022489
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.224337 electrons x Angstroem
Tr[quadrupol] -14405.576310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001472 eV
added-field ion interaction 8.003704 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47561E-02 rms(broyden)= 0.47551E-02
rms(prec ) = 0.59395E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5799
23.4838 12.0135 2.5149 2.4818 2.4818 2.1525 2.1525 1.4312 1.4018 1.4018
0.9815 0.9815 0.9266 0.8091 0.8091 0.6994 0.6994 0.5874 0.5874 0.5457
0.4817 0.4315 0.1330 0.3696 0.3537 0.1661 0.1702 0.1707 0.1886 0.1821
0.2075 0.3024 0.3191 0.3092 0.3143 0.2749 0.2673 0.2418 0.2543 0.2483
0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.65445664
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401494.69204277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91283514
PAW double counting = 61661.15559299 -60040.31677086
entropy T*S EENTRO = 0.00143490
eigenvalues EBANDS = -2637.66490193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71189718 eV
energy without entropy = -416.71333209 energy(sigma->0) = -416.71237549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8739
total energy-change (2. order) :-0.3603467E-02 (-0.5955430E-05)
number of electron 674.0000010 magnetization 0.0073488
augmentation part 200.1732690 magnetization 0.0094171
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.218741 electrons x Angstroem
Tr[quadrupol] -14405.590329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001400 eV
added-field ion interaction 7.151417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42917E-02 rms(broyden)= 0.42914E-02
rms(prec ) = 0.57718E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5659
23.4340 12.1601 2.1567 2.1567 2.6987 2.4563 2.4563 1.4541 1.4115 1.4115
1.0992 0.9849 0.9849 0.8203 0.8203 0.7263 0.7263 0.5853 0.5853 0.5642
0.4943 0.4354 0.4354 0.1306 0.3684 0.1662 0.1698 0.1708 0.1886 0.1821
0.2075 0.3433 0.3250 0.3157 0.3125 0.2977 0.2735 0.2670 0.2416 0.2542
0.2483 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.80224278
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401496.08811096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91307703
PAW double counting = 61661.53725917 -60040.70005989
entropy T*S EENTRO = 0.00143992
eigenvalues EBANDS = -2635.41884742
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71550065 eV
energy without entropy = -416.71694057 energy(sigma->0) = -416.71598063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7804
total energy-change (2. order) :-0.1626409E-02 (-0.3447516E-05)
number of electron 674.0000010 magnetization -0.0006834
augmentation part 200.1731733 magnetization -0.0007061
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.215281 electrons x Angstroem
Tr[quadrupol] -14405.596660
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001356 eV
added-field ion interaction 6.395957 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32307E-02 rms(broyden)= 0.32304E-02
rms(prec ) = 0.43493E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5612
23.4187 12.2305 3.1642 2.1629 2.1629 2.4941 2.2474 1.5257 1.5257 1.3609
1.3609 0.9765 0.9765 0.8900 0.8131 0.8131 0.6591 0.6591 0.5862 0.5862
0.5671 0.4790 0.4316 0.1369 0.3741 0.3654 0.3391 0.1661 0.1707 0.1707
0.1821 0.1887 0.2075 0.3173 0.3111 0.2992 0.2803 0.2712 0.2662 0.2414
0.2542 0.2484 0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.04682619
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401497.14111421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91355453
PAW double counting = 61661.63764627 -60040.80240740
entropy T*S EENTRO = 0.00143560
eigenvalues EBANDS = -2633.61056676
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71712706 eV
energy without entropy = -416.71856266 energy(sigma->0) = -416.71760559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7403
total energy-change (2. order) :-0.1370824E-02 (-0.2500070E-05)
number of electron 674.0000010 magnetization -0.0080488
augmentation part 200.1733900 magnetization -0.0063974
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.211414 electrons x Angstroem
Tr[quadrupol] -14405.929274
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001308 eV
added-field ion interaction 11.958068 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23995E-02 rms(broyden)= 0.23992E-02
rms(prec ) = 0.31265E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5523
23.4223 12.2625 3.5323 2.1624 2.1624 2.5100 2.1960 1.6528 1.6528 1.3726
1.3726 0.9776 0.9776 0.9494 0.8116 0.8116 0.6845 0.6845 0.5812 0.5812
0.5814 0.4679 0.4679 0.4366 0.1417 0.3693 0.3498 0.1661 0.1711 0.1711
0.1888 0.1821 0.2075 0.3205 0.3138 0.2919 0.2919 0.2932 0.2708 0.2661
0.2413 0.2542 0.2483 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.60898548
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401498.27116096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91373589
PAW double counting = 61661.51140095 -60040.67836478
entropy T*S EENTRO = 0.00144072
eigenvalues EBANDS = -2638.04203390
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71849788 eV
energy without entropy = -416.71993860 energy(sigma->0) = -416.71897812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6775
total energy-change (2. order) :-0.7336958E-03 (-0.1202466E-05)
number of electron 674.0000010 magnetization -0.0081423
augmentation part 200.1733907 magnetization -0.0048936
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.208737 electrons x Angstroem
Tr[quadrupol] -14406.048853
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001275 eV
added-field ion interaction 13.675034 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19812E-02 rms(broyden)= 0.19809E-02
rms(prec ) = 0.26813E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4994
20.8148 10.7716 3.2223 2.5407 1.9205 1.9205 2.2504 1.9664 1.0967 1.0967
0.9191 0.9191 0.9297 0.7763 0.6981 0.6981 0.5922 0.5922 0.6193 0.5017
0.3933 0.1379 0.3748 0.3612 0.3373 0.1660 0.1701 0.1734 0.1876 0.1820
0.2204 0.3082 0.2987 0.2842 0.2743 0.2672 0.2408 0.2480 0.2523 0.2529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.32598481
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401498.94555770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91406345
PAW double counting = 61661.48132571 -60040.64940259
entropy T*S EENTRO = 0.00143865
eigenvalues EBANDS = -2639.08458263
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71923158 eV
energy without entropy = -416.72067023 energy(sigma->0) = -416.71971113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7055
total energy-change (2. order) :-0.7392850E-03 (-0.1620651E-05)
number of electron 674.0000010 magnetization -0.0100908
augmentation part 200.1734973 magnetization -0.0064003
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.206818 electrons x Angstroem
Tr[quadrupol] -14406.048343
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001251 eV
added-field ion interaction 12.932286 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91036E-03 rms(broyden)= 0.90965E-03
rms(prec ) = 0.97865E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4960
20.7344 11.3752 3.1858 2.5963 1.9391 1.9391 2.2410 2.0407 1.1616 1.1616
0.9040 0.9040 0.8947 0.8947 0.7013 0.7013 0.6097 0.6097 0.6452 0.5286
0.4758 0.1309 0.3820 0.3718 0.3647 0.3360 0.1660 0.1700 0.1727 0.1879
0.1820 0.2166 0.3096 0.2973 0.2788 0.2729 0.2665 0.2415 0.2520 0.2471
0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.58326047
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401499.76952649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91467142
PAW double counting = 61661.61589844 -60040.78526499
entropy T*S EENTRO = 0.00144317
eigenvalues EBANDS = -2637.51795161
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71997086 eV
energy without entropy = -416.72141403 energy(sigma->0) = -416.72045192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5710
total energy-change (2. order) :-0.2460942E-03 (-0.3911311E-06)
number of electron 674.0000010 magnetization -0.0102634
augmentation part 200.1732731 magnetization -0.0066053
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.206203 electrons x Angstroem
Tr[quadrupol] -14406.024313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001244 eV
added-field ion interaction 12.278580 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72160E-03 rms(broyden)= 0.72094E-03
rms(prec ) = 0.76462E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4859
20.7376 11.4900 3.2045 2.6491 1.9338 1.9338 2.2397 2.1234 1.2309 1.2309
0.8915 0.8915 0.9743 0.9743 0.6980 0.6980 0.6146 0.6146 0.6473 0.6473
0.5274 0.1284 0.3820 0.3743 0.3646 0.3621 0.3385 0.1660 0.1700 0.1724
0.1820 0.1880 0.2150 0.3094 0.2979 0.2794 0.2727 0.2643 0.2415 0.2514
0.2475 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.92956152
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401500.03705871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91539669
PAW double counting = 61661.64020781 -60040.80994771
entropy T*S EENTRO = 0.00144270
eigenvalues EBANDS = -2636.59731798
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72021696 eV
energy without entropy = -416.72165966 energy(sigma->0) = -416.72069786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4596
total energy-change (2. order) :-0.1376440E-03 (-0.2545318E-06)
number of electron 674.0000010 magnetization -0.0081102
augmentation part 200.1732757 magnetization -0.0048174
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.205953 electrons x Angstroem
Tr[quadrupol] -14405.998779
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001241 eV
added-field ion interaction 11.649202 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60643E-03 rms(broyden)= 0.60566E-03
rms(prec ) = 0.63929E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4844
20.7926 11.5326 3.4368 2.6203 1.9720 1.9720 2.3426 2.2502 1.6006 1.1628
0.9230 0.9230 0.9076 0.9076 0.8295 0.7124 0.7124 0.6483 0.6075 0.6075
0.5296 0.4308 0.1253 0.3775 0.3775 0.3634 0.3418 0.1660 0.1700 0.1720
0.1821 0.1882 0.2137 0.3237 0.3079 0.2962 0.2795 0.2726 0.2641 0.2415
0.2511 0.2478 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.30018623
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401500.24580100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91585463
PAW double counting = 61661.61634900 -60040.78655467
entropy T*S EENTRO = 0.00144360
eigenvalues EBANDS = -2635.75933111
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72035460 eV
energy without entropy = -416.72179821 energy(sigma->0) = -416.72083580
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5213
total energy-change (2. order) :-0.8126932E-04 (-0.3149512E-06)
number of electron 674.0000010 magnetization -0.0057646
augmentation part 200.1733021 magnetization -0.0032160
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.205622 electrons x Angstroem
Tr[quadrupol] -14406.005616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001237 eV
added-field ion interaction 11.630477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43812E-03 rms(broyden)= 0.43706E-03
rms(prec ) = 0.46514E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4894
21.1456 11.6311 3.6127 2.0434 2.0434 2.5470 2.5470 2.2660 1.7966 1.1633
0.9297 0.9297 0.9323 0.9323 0.8974 0.6943 0.6943 0.6500 0.5941 0.5941
0.5655 0.5430 0.4079 0.1274 0.3706 0.3706 0.3645 0.3366 0.1660 0.1700
0.1721 0.1821 0.1882 0.2137 0.3101 0.3040 0.2957 0.2794 0.2726 0.2639
0.2415 0.2513 0.2474 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.28146576
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401500.48125093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91634478
PAW double counting = 61661.61474348 -60040.78558329
entropy T*S EENTRO = 0.00144232
eigenvalues EBANDS = -2635.50509671
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72043587 eV
energy without entropy = -416.72187820 energy(sigma->0) = -416.72091665
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4230
total energy-change (2. order) :-0.4631992E-04 (-0.1629735E-06)
number of electron 674.0000010 magnetization -0.0030609
augmentation part 200.1732919 magnetization -0.0011866
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.205549 electrons x Angstroem
Tr[quadrupol] -14406.007959
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001236 eV
added-field ion interaction 11.626384 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32605E-03 rms(broyden)= 0.32463E-03
rms(prec ) = 0.34267E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2314
12.5074 8.5904 2.4455 2.4455 2.3289 2.1599 1.8578 1.4985 1.4985 1.1597
0.9747 0.9747 0.7365 0.7365 0.8423 0.7165 0.6226 0.6226 0.6276 0.5629
0.4223 0.1430 0.3833 0.3799 0.3670 0.1659 0.1700 0.1740 0.1930 0.1831
0.3410 0.3101 0.2990 0.2862 0.2726 0.2674 0.2535 0.2474 0.2474 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.27737362
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401500.59231138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91660430
PAW double counting = 61661.62641034 -60040.79752171
entropy T*S EENTRO = 0.00143999
eigenvalues EBANDS = -2635.38997606
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72048219 eV
energy without entropy = -416.72192219 energy(sigma->0) = -416.72096219
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3475
total energy-change (2. order) :-0.4684750E-04 (-0.8090996E-07)
number of electron 674.0000010 magnetization -0.0011767
augmentation part 200.1732605 magnetization -0.0000546
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.205659 electrons x Angstroem
Tr[quadrupol] -14406.007524
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001237 eV
added-field ion interaction 11.632567 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22870E-03 rms(broyden)= 0.22667E-03
rms(prec ) = 0.24212E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2356
12.4903 8.7031 2.6697 2.6697 2.2961 2.2961 1.8548 1.4502 1.4502 1.4294
1.0340 1.0340 0.7214 0.7214 0.8395 0.7351 0.6333 0.6333 0.6325 0.5844
0.5211 0.1430 0.3906 0.3791 0.3755 0.1659 0.1700 0.1741 0.1932 0.1830
0.3438 0.3272 0.3094 0.2974 0.2782 0.2731 0.2674 0.2529 0.2476 0.2476
0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.28355467
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401500.62568136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91671448
PAW double counting = 61661.64192281 -60040.81304029
entropy T*S EENTRO = 0.00143852
eigenvalues EBANDS = -2635.36293659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72052904 eV
energy without entropy = -416.72196756 energy(sigma->0) = -416.72100855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3512
total energy-change (2. order) :-0.2383125E-04 (-0.6471317E-07)
number of electron 674.0000010 magnetization -0.0007284
augmentation part 200.1732394 magnetization -0.0001283
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.205670 electrons x Angstroem
Tr[quadrupol] -14406.008975
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001237 eV
added-field ion interaction 11.633177 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16033E-03 rms(broyden)= 0.15743E-03
rms(prec ) = 0.18187E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2334
12.4906 8.6923 3.0992 2.6642 2.3670 2.2630 1.8721 1.4648 1.4648 1.5023
1.0821 1.0821 0.7293 0.7293 0.8181 0.7703 0.6316 0.6316 0.6607 0.6164
0.5407 0.1416 0.4083 0.1659 0.1700 0.1741 0.1931 0.1831 0.3887 0.3755
0.3659 0.3441 0.3167 0.3096 0.2971 0.2413 0.2468 0.2476 0.2534 0.2740
0.2675 0.2675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.28416530
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401500.70278371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91689060
PAW double counting = 61661.62779138 -60040.79890662
entropy T*S EENTRO = 0.00143867
eigenvalues EBANDS = -2635.28664721
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72055287 eV
energy without entropy = -416.72199154 energy(sigma->0) = -416.72103243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3150
total energy-change (2. order) :-0.3297076E-04 (-0.4446499E-07)
number of electron 674.0000010 magnetization -0.0009566
augmentation part 200.1732250 magnetization -0.0005505
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.205686 electrons x Angstroem
Tr[quadrupol] -14406.009752
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001238 eV
added-field ion interaction 11.634116 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11875E-03 rms(broyden)= 0.11481E-03
rms(prec ) = 0.12551E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2538
12.5780 8.6635 4.2306 2.4952 2.4952 2.2828 1.4626 1.4626 1.8714 1.5433
1.1808 1.1808 0.7410 0.7410 0.8570 0.8570 0.7058 0.6339 0.6339 0.6465
0.6125 0.5379 0.1405 0.3878 0.3781 0.3692 0.1659 0.1697 0.1734 0.1927
0.1832 0.3447 0.3301 0.3106 0.2976 0.2408 0.2473 0.2473 0.2507 0.2580
0.2755 0.2673 0.2717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.28510396
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401500.76072573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91698148
PAW double counting = 61661.59184329 -60040.76281928
entropy T*S EENTRO = 0.00143794
eigenvalues EBANDS = -2635.22990622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72058584 eV
energy without entropy = -416.72202378 energy(sigma->0) = -416.72106515
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3190
total energy-change (2. order) :-0.3298919E-04 (-0.4893543E-07)
number of electron 674.0000010 magnetization -0.0010054
augmentation part 200.1732223 magnetization -0.0006166
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.205618 electrons x Angstroem
Tr[quadrupol] -14406.041646
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001237 eV
added-field ion interaction 12.243736 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12315E-03 rms(broyden)= 0.11935E-03
rms(prec ) = 0.14593E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2556
12.7264 8.8413 4.3772 2.4946 2.4946 2.2900 1.4853 1.4853 1.8998 1.7175
1.2393 1.2393 0.9183 0.8874 0.7288 0.7288 0.6980 0.6277 0.6277 0.6386
0.6433 0.5219 0.4880 0.1322 0.3897 0.3746 0.3668 0.1657 0.1691 0.1722
0.1911 0.1836 0.3446 0.3160 0.3082 0.2963 0.2311 0.2415 0.2475 0.2566
0.2505 0.2741 0.2671 0.2683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.89472427
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401500.80960535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91702727
PAW double counting = 61661.56480437 -60040.73565221
entropy T*S EENTRO = 0.00143836
eigenvalues EBANDS = -2635.79085425
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72061883 eV
energy without entropy = -416.72205719 energy(sigma->0) = -416.72109828
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2449
total energy-change (2. order) :-0.2260396E-04 (-0.1039527E-07)
number of electron 674.0000010 magnetization -0.0005308
augmentation part 200.1732462 magnetization -0.0001419
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.206230 electrons x Angstroem
Tr[quadrupol] -14405.698676
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001244 eV
added-field ion interaction 5.511754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49156E-03 rms(broyden)= 0.49059E-03
rms(prec ) = 0.71361E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2404
11.9890 8.1085 4.5689 2.4789 2.3448 2.1192 1.6725 1.5786 0.9626 0.9626
1.0543 1.0543 0.8743 0.7755 0.7134 0.7134 0.0118 0.6323 0.4389 0.4389
0.5646 0.5304 0.5304 0.3886 0.3698 0.1658 0.1671 0.1707 0.2044 0.3367
0.3178 0.3086 0.2947 0.2320 0.2393 0.2488 0.2488 0.2726 0.2669 0.2669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.16273546
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401500.81505848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91699354
PAW double counting = 61661.56354884 -60040.73441255
entropy T*S EENTRO = 0.00143993
eigenvalues EBANDS = -2629.05338689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72064143 eV
energy without entropy = -416.72208137 energy(sigma->0) = -416.72112141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2266
total energy-change (2. order) :-0.2350658E-05 (-0.5036150E-08)
number of electron 674.0000010 magnetization -0.0005308
augmentation part 200.1732462 magnetization -0.0001419
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.206388 electrons x Angstroem
Tr[quadrupol] -14405.542530
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001246 eV
added-field ion interaction 2.437045 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.08802408
Ewald energy TEWEN = 351676.28686541
-Hartree energ DENC = -401500.81318584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91699911
PAW double counting = 61661.56912980 -60040.74002130
entropy T*S EENTRO = 0.00143972
eigenvalues EBANDS = -2625.98052808
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72064379 eV
energy without entropy = -416.72208351 energy(sigma->0) = -416.72112369
--------------------------------------------------------------------------------------------------------
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 -74.0052 2 -74.0037 3 -74.0073 4 -74.0009 5 -74.0012
6 -73.9858 7 -74.0029 8 -73.9995 9 -73.9920 10 -73.9999
11 -74.0043 12 -74.0031 13 -73.9903 14 -74.0010 15 -73.9998
16 -73.9870 17 -74.5216 18 -74.5107 19 -74.5202 20 -74.5044
21 -74.5165 22 -74.5067 23 -74.5091 24 -74.4966 25 -74.5164
26 -74.5189 27 -74.5060 28 -74.4989 29 -74.5308 30 -74.5268
31 -74.4928 32 -74.5259 33 -74.4984 34 -74.4765 35 -74.5366
36 -74.5035 37 -74.4948 38 -74.5021 39 -74.5009 40 -74.5010
41 -74.4979 42 -74.5021 43 -74.4983 44 -74.4997 45 -74.4943
46 -74.5052 47 -74.5020 48 -74.4951 49 -74.0259 50 -73.9667
51 -74.2091 52 -73.9743 53 -73.9577 54 -73.9917 55 -73.9700
56 -74.0060 57 -73.9698 58 -73.9717 59 -73.9880 60 -73.9965
61 -74.0022 62 -73.9829 63 -74.0097 64 -74.0013 65 -41.8738
66 -40.8939 67 -40.1056 68 -40.6650 69 -78.2689 70 -77.1076
71 -75.2590 72 -76.1672 73 -94.3260
E-fermi : -0.3307 XC(G=0): -5.1459 alpha+bet : -5.3802
Fermi energy: -0.3307155221
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2016 1.00000
2 -22.1625 1.00000
3 -21.5363 1.00000
4 -19.6329 1.00000
5 -10.8997 1.00000
6 -10.3444 1.00000
7 -9.9505 1.00000
8 -9.2809 1.00000
9 -8.5901 1.00000
10 -8.1302 1.00000
11 -8.1139 1.00000
12 -8.1129 1.00000
13 -8.1114 1.00000
14 -8.1068 1.00000
15 -8.1065 1.00000
16 -7.9934 1.00000
17 -7.4654 1.00000
18 -7.4218 1.00000
19 -7.1966 1.00000
20 -7.1802 1.00000
21 -7.1772 1.00000
22 -7.0916 1.00000
23 -7.0378 1.00000
24 -7.0350 1.00000
25 -7.0338 1.00000
26 -7.0200 1.00000
27 -7.0172 1.00000
28 -7.0167 1.00000
29 -7.0142 1.00000
30 -7.0135 1.00000
31 -6.7764 1.00000
32 -6.5745 1.00000
33 -6.5735 1.00000
34 -6.5587 1.00000
35 -6.2793 1.00000
36 -6.2707 1.00000
37 -6.2694 1.00000
38 -6.2686 1.00000
39 -6.2675 1.00000
40 -6.2665 1.00000
41 -6.2656 1.00000
42 -6.2646 1.00000
43 -6.2642 1.00000
44 -6.2631 1.00000
45 -6.2600 1.00000
46 -6.2593 1.00000
47 -6.2572 1.00000
48 -6.2558 1.00000
49 -6.2531 1.00000
50 -6.1699 1.00000
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spin component 2
k-point 1 : 0.0000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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0.000 -6.626 0.000 0.000 -0.012 0.000 -6.725 0.000
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0.000 -0.012 0.001 0.000 -6.742 0.000 -0.012 0.001
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0.000 -6.725 0.000 0.000 -0.012 0.000 -6.808 0.000
-0.000 0.000 -6.717 -0.000 0.001 -0.000 0.000 -6.800
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0.000 -0.012 0.001 0.000 -6.837 0.000 -0.011 0.001
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.70840
E6 (eV) : -19.9311
E8 (eV) : -17.7773
% 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 387275.33843386469.53071************ -327.19334 196.92743 182.88119
Hartree397422.45621396748.57400************ -168.44462 128.82150 188.81914
E(xc) -2990.98057 -2991.56950 -3010.37869 -0.58237 0.25138 -0.07668
Local ************************802558.44569 466.15828 -314.54984 -375.84232
n-local 309.03522 309.84443 245.32812 -1.24098 0.15026 -1.33382
augment 3335.80591 3336.92121 3450.35679 1.32894 -1.22830 0.36968
Kinetic 9854.77100 9856.00248 10174.60411 28.83893 -10.24153 7.01164
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67605 -39.60062 -26.64986 0.01260 -0.00932 -0.03573
-------------------------------------------------------------------------------------
Total -69.50228 -63.37348 6.20405 -1.12256 0.12158 1.79309
in kB -36.00614 -32.83107 3.21405 -0.58155 0.06299 0.92892
external pressure = -21.87 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.493E+02 -.709E+02 -.255E+04 0.492E+02 0.708E+02 0.255E+04 0.807E-02 0.107E+00 0.277E+00 -.489E-03 -.494E-04 0.103E-01
-.379E+01 -.416E+02 -.262E+04 0.384E+01 0.416E+02 0.262E+04 -.486E-01 0.170E-01 0.969E+00 0.175E-03 -.282E-03 0.105E-01
-.185E+02 -.247E+02 -.262E+04 0.185E+02 0.247E+02 0.262E+04 0.336E-01 0.709E-02 0.100E+01 -.368E-03 0.193E-03 0.108E-01
-.452E+02 0.949E+02 -.268E+03 0.504E+02 -.104E+03 0.266E+03 -.408E+01 0.802E+01 0.160E+01 -.461E-04 0.401E-04 -.879E-03
-.415E+02 -.717E+02 -.256E+03 0.442E+02 0.761E+02 0.253E+03 -.273E+01 -.543E+01 0.329E+01 -.445E-04 -.315E-04 -.842E-03
-.372E+02 0.107E+02 -.316E+03 0.441E+02 -.116E+02 0.317E+03 -.720E+01 0.715E+00 -.204E+01 -.106E-03 0.123E-04 -.914E-03
0.392E+02 -.868E+02 -.325E+03 -.416E+02 0.949E+02 0.327E+03 0.200E+01 -.789E+01 -.185E+01 0.663E-04 -.143E-03 -.892E-03
0.251E+01 0.222E+02 -.165E+04 -.314E+02 -.140E+02 0.167E+04 0.273E+02 -.639E+01 -.180E+02 -.193E-03 0.131E-04 -.549E-02
0.155E+03 0.437E+02 -.185E+04 -.180E+03 -.763E+02 0.185E+04 0.251E+02 0.324E+02 0.818E+01 0.228E-03 -.361E-04 -.572E-02
-.313E+03 0.437E+02 -.153E+04 0.352E+03 -.474E+02 0.152E+04 -.418E+02 0.461E+01 0.687E+01 -.242E-03 -.109E-04 -.569E-02
0.158E+03 -.246E+03 -.153E+04 -.187E+03 0.288E+03 0.154E+04 0.289E+02 -.403E+02 -.104E+02 0.662E-05 -.187E-03 -.591E-02
0.403E+02 0.186E+03 -.159E+04 -.463E+02 -.197E+03 0.159E+04 0.963E+01 0.852E+01 -.544E+01 -.499E-04 -.784E-05 -.580E-02
-----------------------------------------------------------------------------------------------
-.373E+02 0.520E+01 0.162E+02 -.114E-12 0.568E-13 -.387E-10 0.373E+02 -.520E+01 -.175E+02 -.419E-03 -.329E-03 0.140E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.05346 6.38696 0.01067 -0.006601 0.007441 -0.108817
9.66777 8.78669 0.01028 -0.000373 -0.005783 -0.116402
8.28224 6.38679 0.01092 0.003266 0.006634 -0.103277
6.89622 8.78735 0.00925 -0.001551 0.004121 -0.127758
12.43919 3.98582 0.01094 -0.000533 -0.003979 -0.094281
11.05324 1.58566 0.00933 -0.002861 0.002384 -0.120286
9.66787 3.98604 0.00951 0.000226 -0.001960 -0.124110
2.73808 1.58579 0.01075 -0.004246 0.007979 -0.097377
15.21118 8.78779 0.01016 -0.002345 0.008167 -0.113907
13.82519 6.38720 0.01080 -0.005347 0.006552 -0.100336
12.43948 8.78705 0.00975 -0.002029 0.001876 -0.120068
5.51028 6.38701 0.01107 0.001336 0.005480 -0.095528
8.28257 1.58534 0.00969 0.004361 -0.002845 -0.118853
6.89658 3.98608 0.01109 0.001819 0.000193 -0.095545
5.51057 1.58548 0.01094 0.000350 -0.002389 -0.097860
4.12434 3.98617 0.01007 -0.003845 0.000641 -0.109635
12.43928 7.18548 2.29119 -0.001429 -0.015848 0.051406
11.05430 4.78626 2.29050 0.011168 -0.007273 0.041958
9.66787 7.18616 2.29289 0.000238 -0.007089 0.078389
13.82778 4.78497 2.29533 0.019435 -0.020514 0.099998
11.05285 9.58654 2.29091 -0.008461 -0.004316 0.050190
4.12411 2.38788 2.29460 -0.000246 0.019899 0.103497
8.28282 9.58706 2.29010 0.009608 0.006438 0.031690
12.44343 2.38774 2.29457 0.055937 0.025040 0.104231
8.28172 4.78682 2.29099 -0.003044 -0.002734 0.049532
6.89637 7.18637 2.29124 0.004194 -0.007011 0.059570
5.50832 4.78525 2.29477 -0.014148 -0.014642 0.079404
15.21140 7.18356 2.29197 -0.000597 -0.031689 0.049063
9.66869 2.38491 2.29060 0.009499 -0.004849 0.052485
13.82581 9.58721 2.29100 0.001242 0.000619 0.050131
6.89342 2.38687 2.29225 -0.031419 0.011538 0.058038
16.59740 9.58688 2.29039 0.008024 0.002556 0.041604
5.50375 3.18282 4.55509 0.001787 -0.000412 0.050272
4.12688 5.57774 4.55721 -0.002214 0.031877 -0.005502
2.75168 3.18640 4.56788 0.045901 0.013712 0.141250
12.43905 5.58015 4.54318 -0.006804 -0.005613 0.060806
6.90077 0.78159 4.53963 -0.001643 0.005575 0.070699
11.05631 7.98085 4.54235 0.002207 0.006531 0.054145
4.12492 0.77716 4.54212 -0.000748 -0.003251 0.066032
13.82872 7.98240 4.53799 0.002913 0.012889 0.048179
9.66831 5.57774 4.54497 -0.002513 -0.004742 0.068249
8.28630 3.17659 4.53542 -0.006211 -0.007703 0.058493
6.89833 5.58330 4.54482 0.018331 -0.007120 0.034106
11.05650 3.17807 4.53960 0.005682 0.001492 0.060995
8.28157 7.98095 4.54308 -0.005622 0.005377 0.054626
1.35141 0.78160 4.53816 0.008569 0.002991 0.065031
5.50856 7.98306 4.53920 0.000329 0.024028 0.023059
9.66952 0.78068 4.54632 -0.000134 0.001141 0.057007
6.92126 3.96770 6.81717 -0.044393 0.014104 -0.195270
5.51816 1.55344 6.83678 -0.006392 0.030423 0.018663
4.12265 3.97067 6.88816 0.016772 0.133059 0.008566
8.28739 1.56989 6.85499 0.005838 -0.001658 -0.016334
5.52323 6.39493 6.83478 0.049068 0.054326 -0.126514
15.21136 8.77863 6.84398 0.012790 -0.006274 0.007435
13.81244 6.38791 6.83430 0.004389 0.021442 -0.056053
12.44172 8.77295 6.84354 0.003290 0.009375 -0.011917
2.73300 1.55523 6.83883 0.011100 0.013774 0.027150
12.42391 3.97394 6.84123 0.006166 0.005215 0.012140
11.05489 1.57195 6.84613 -0.007823 0.003750 -0.011919
9.67489 3.97230 6.85109 0.007436 0.010500 -0.022556
9.67018 8.76814 6.84462 -0.008628 -0.001399 -0.014019
8.29115 6.37494 6.85898 -0.017512 -0.006871 0.061426
6.89993 8.77442 6.84255 -0.005154 -0.011676 -0.007344
11.05251 6.37443 6.84708 -0.014918 -0.002800 -0.015133
7.54940 3.50546 9.50295 1.042813 -0.955079 -0.749966
7.53540 5.11563 9.18567 -0.062258 -1.011288 0.284743
5.35952 4.39286 9.40341 -0.269834 -0.215013 -0.351621
4.18698 5.39063 9.34665 -0.336933 0.195313 -0.163887
7.10759 4.33087 9.68304 -1.634402 1.847351 -1.861291
4.39952 4.46361 9.13412 0.272161 -0.308743 0.557461
8.73379 4.23959 11.45492 -2.957175 0.925184 1.502482
6.45072 5.51174 11.95319 0.162273 1.378596 0.119879
7.21099 4.32217 11.70400 3.669867 -2.183023 0.839284
-----------------------------------------------------------------------------------
total drift: 0.000542 0.000254 0.008193
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.4290407990 eV
energy without entropy= -454.4304805234 energy(sigma->0) = -454.42952071
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.376 0.216 7.203 7.795
2 0.376 0.216 7.203 7.795
3 0.376 0.216 7.203 7.794
4 0.376 0.215 7.204 7.795
5 0.376 0.216 7.203 7.794
6 0.376 0.215 7.205 7.796
7 0.376 0.216 7.203 7.795
8 0.376 0.216 7.203 7.794
9 0.376 0.215 7.204 7.796
10 0.376 0.215 7.203 7.794
11 0.376 0.216 7.203 7.795
12 0.376 0.216 7.203 7.794
13 0.376 0.215 7.204 7.796
14 0.376 0.216 7.203 7.794
15 0.376 0.216 7.203 7.794
16 0.376 0.215 7.203 7.795
17 0.367 0.276 7.198 7.840
18 0.366 0.275 7.199 7.841
19 0.367 0.276 7.198 7.840
20 0.366 0.275 7.199 7.839
21 0.367 0.276 7.198 7.840
22 0.366 0.275 7.199 7.839
23 0.366 0.275 7.199 7.841
24 0.366 0.275 7.200 7.841
25 0.366 0.275 7.198 7.840
26 0.367 0.276 7.198 7.840
27 0.366 0.275 7.199 7.839
28 0.366 0.275 7.200 7.841
29 0.367 0.276 7.196 7.839
30 0.367 0.276 7.197 7.839
31 0.366 0.275 7.201 7.842
32 0.367 0.276 7.197 7.839
33 0.366 0.274 7.196 7.836
34 0.365 0.273 7.200 7.837
35 0.366 0.275 7.190 7.831
36 0.366 0.274 7.198 7.837
37 0.366 0.273 7.199 7.837
38 0.365 0.273 7.198 7.836
39 0.365 0.273 7.198 7.837
40 0.366 0.274 7.199 7.838
41 0.365 0.272 7.198 7.836
42 0.366 0.274 7.198 7.838
43 0.366 0.273 7.199 7.838
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.199 7.837
46 0.366 0.274 7.198 7.837
47 0.366 0.274 7.198 7.838
48 0.366 0.274 7.199 7.838
49 0.375 0.221 7.219 7.815
50 0.375 0.213 7.208 7.796
51 0.352 0.229 7.179 7.759
52 0.376 0.215 7.204 7.795
53 0.374 0.214 7.218 7.806
54 0.376 0.215 7.202 7.792
55 0.376 0.214 7.211 7.802
56 0.376 0.216 7.200 7.792
57 0.374 0.213 7.206 7.793
58 0.374 0.213 7.206 7.794
59 0.376 0.214 7.201 7.791
60 0.376 0.217 7.203 7.796
61 0.376 0.215 7.200 7.792
62 0.378 0.218 7.205 7.801
63 0.376 0.216 7.199 7.791
64 0.376 0.215 7.200 7.792
65 1.182 0.661 0.379 2.222
66 1.079 0.569 0.310 1.958
67 1.142 0.673 0.337 2.151
68 1.173 0.630 0.354 2.157
69 0.148 0.646 0.000 0.794
70 0.147 0.640 0.000 0.787
71 0.155 0.615 0.000 0.771
72 0.154 0.627 0.000 0.781
73 0.526 0.677 0.106 1.310
--------------------------------------------------
tot 29.42 21.42 462.34 513.18
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): 5763.721
User time (sec): 4730.228
System time (sec): 1033.493
Elapsed time (sec): 5765.892
Maximum memory used (kb): 205560.
Average memory used (kb): N/A
Minor page faults: 613208
Major page faults: 9
Voluntary context switches: 3031